From 2104a3bf6377bf8d2099d8d1249cc02766d14ae0 Mon Sep 17 00:00:00 2001 From: Dongdong Wang Date: Tue, 2 Feb 2021 19:23:55 +0800 Subject: [PATCH 01/93] Update modeling.py --- abnn/lib/modeling.py | 6 ------ 1 file changed, 6 deletions(-) diff --git a/abnn/lib/modeling.py b/abnn/lib/modeling.py index 51c4828f..f2880d0d 100644 --- a/abnn/lib/modeling.py +++ b/abnn/lib/modeling.py @@ -208,17 +208,11 @@ def make_res (iter_index, cluster_threshold=cluster_threshold*0.95 cls_sel = sel_from_cluster (sel_angles, cluster_threshold) test_numb_cluster=len(set(cls_sel)) - print(cluster_threshold) - print(test_numb_cluster) elif test_numb_cluster > init_numb_cluster[1]: cluster_threshold=cluster_threshold*1.05 cls_sel = sel_from_cluster (sel_angles, cluster_threshold) test_numb_cluster=len(set(cls_sel)) - print(cluster_threshold) - print(test_numb_cluster) else: - print(cluster_threshold) - print(cluster_threshold) np.savetxt (walker_path + 'cluster_threshold.dat', [cluster_threshold], fmt = '%f') np.savetxt ('cluster_threshold.dat', [cluster_threshold], fmt = '%f') break From ad3f9e4b23d175179beedd8fe2851b3ac3d07f4f Mon Sep 17 00:00:00 2001 From: Dead-fisher <1800011721@pku.edu.cn> Date: Wed, 12 May 2021 17:05:15 +0800 Subject: [PATCH 02/93] pure rid-kit (remove rit, afed and other funtions) --- abnn/rit.json | 58 -- abnn/rit.py | 374 ---------- afed/cc/sa.cc | 145 ---- afed/sel.angle.py | 50 -- mkconf/alphaHelix.pdb | 131 ---- mkconf/mk.sh | 164 ----- mkconf/pulling/.gitignore | 5 - mkconf/pulling/pull.00/grompp.mdp | 351 ---------- mkconf/pulling/pull.00/index.ndx | 54 -- mkconf/pulling/pull.01/grompp.mdp | 177 ----- mkconf/pulling/pull.02/grompp.mdp | 177 ----- mkconf/pulling/pull.03.check/grompp.mdp | 177 ----- mkconf/pulling/pull.03.check/plm.dat | 2 - mkconf/pulling/pull.03.check/plm.reshape.dat | 10 - mkconf/pulling/pull.03.check/plumed.dat | 63 -- mkconf/pulling/pull.04.prod/grompp.mdp | 177 ----- mkconf/template/equi.mol.mdp | 343 --------- mkconf/template/npt.equi.mdp | 177 ----- mkconf/template/npt.run.mdp | 173 ----- mkconf/template/nvt.mdp | 177 ----- mkconf/template/spc216.gro | 651 ------------------ plots/2d/plot.center.py | 136 ---- plots/2d/plot.py | 228 ------ plots/2d/plot.sh | 84 --- plots/4d/plot.00.gp | 32 - plots/4d/plot.01.gp | 32 - plots/4d/plot.pp2.py | 214 ------ plots/4d/plot.pp2.sh | 218 ------ plots/4d/plot.pptz.center.py | 212 ------ plots/4d/plot.pptz.py | 212 ------ plots/4d/plot.pptz.sh | 286 -------- res/clean.sh | 10 - res/cmpf.py | 42 -- res/cmpf.sh | 33 - res/equi.mdp | 173 ----- res/general_mkres.sh | 26 - res/mkres.sh | 39 -- res/run.res.sh | 30 - res/tools/cmpf.py | 24 - res/tools/pbc.angle.py | 25 - {abnn => ridkit}/lib/BatchJob.py | 0 {abnn => ridkit}/lib/MachineLocal.py | 0 {abnn => ridkit}/lib/MachineSlurm.py | 0 {abnn => ridkit}/lib/SlurmJob.py | 0 {abnn => ridkit}/lib/__init__.py | 0 {abnn => ridkit}/lib/batch_exec.py | 0 {abnn => ridkit}/lib/machine_exec.py | 0 {abnn => ridkit}/lib/modeling.py | 0 {abnn => ridkit}/machine.json | 0 {abnn => ridkit}/rid.json | 0 {abnn => ridkit}/rid.py | 0 .../template/00.enhcMD/test.std.py | 0 {abnn => ridkit}/template/02.train/freeze.py | 0 {abnn => ridkit}/template/02.train/main.py | 0 {abnn => ridkit}/template/02.train/model.py | 0 {abnn => ridkit}/template/tools/cluster_cv.py | 0 {abnn => ridkit}/template/tools/model_dev.py | 0 strm/MachineLocal.py | 67 -- strm/MachineSlurm.py | 69 -- strm/ener.py | 64 -- strm/init.py | 67 -- strm/librun.py | 128 ---- strm/libstring.py | 105 --- strm/param.json | 33 - strm/strm.py | 482 ------------- tests/eval.py | 127 ---- tests/test.py | 136 ---- tools/angle.sh | 41 -- tools/conf.ang.sh | 39 -- tools/gen.anglendx.py | 71 -- tools/gen.plumed.py | 177 ----- tools/general_plumed.py | 322 --------- tools/make_ndx.py | 113 --- 73 files changed, 7733 deletions(-) delete mode 100644 abnn/rit.json delete mode 100644 abnn/rit.py delete mode 100644 afed/cc/sa.cc delete mode 100644 afed/sel.angle.py delete mode 100644 mkconf/alphaHelix.pdb delete mode 100644 mkconf/mk.sh delete mode 100644 mkconf/pulling/.gitignore delete mode 100644 mkconf/pulling/pull.00/grompp.mdp delete mode 100644 mkconf/pulling/pull.00/index.ndx delete mode 100644 mkconf/pulling/pull.01/grompp.mdp delete mode 100644 mkconf/pulling/pull.02/grompp.mdp delete mode 100644 mkconf/pulling/pull.03.check/grompp.mdp delete mode 100644 mkconf/pulling/pull.03.check/plm.dat delete mode 100644 mkconf/pulling/pull.03.check/plm.reshape.dat delete mode 100644 mkconf/pulling/pull.03.check/plumed.dat delete mode 100644 mkconf/pulling/pull.04.prod/grompp.mdp delete mode 100644 mkconf/template/equi.mol.mdp delete mode 100644 mkconf/template/npt.equi.mdp delete mode 100644 mkconf/template/npt.run.mdp delete mode 100644 mkconf/template/nvt.mdp delete mode 100644 mkconf/template/spc216.gro delete mode 100644 plots/2d/plot.center.py delete mode 100644 plots/2d/plot.py delete mode 100644 plots/2d/plot.sh delete mode 100644 plots/4d/plot.00.gp delete mode 100644 plots/4d/plot.01.gp delete mode 100644 plots/4d/plot.pp2.py delete mode 100644 plots/4d/plot.pp2.sh delete mode 100644 plots/4d/plot.pptz.center.py delete mode 100644 plots/4d/plot.pptz.py delete mode 100644 plots/4d/plot.pptz.sh delete mode 100755 res/clean.sh delete mode 100755 res/cmpf.py delete mode 100755 res/cmpf.sh delete mode 100644 res/equi.mdp delete mode 100755 res/general_mkres.sh delete mode 100755 res/mkres.sh delete mode 100755 res/run.res.sh delete mode 100755 res/tools/cmpf.py delete mode 100755 res/tools/pbc.angle.py rename {abnn => ridkit}/lib/BatchJob.py (100%) rename {abnn => ridkit}/lib/MachineLocal.py (100%) rename {abnn => ridkit}/lib/MachineSlurm.py (100%) rename {abnn => ridkit}/lib/SlurmJob.py (100%) rename {abnn => ridkit}/lib/__init__.py (100%) rename {abnn => ridkit}/lib/batch_exec.py (100%) rename {abnn => ridkit}/lib/machine_exec.py (100%) rename {abnn => ridkit}/lib/modeling.py (100%) rename {abnn => ridkit}/machine.json (100%) rename {abnn => ridkit}/rid.json (100%) rename {abnn => ridkit}/rid.py (100%) rename {abnn => ridkit}/template/00.enhcMD/test.std.py (100%) rename {abnn => ridkit}/template/02.train/freeze.py (100%) rename {abnn => ridkit}/template/02.train/main.py (100%) rename {abnn => ridkit}/template/02.train/model.py (100%) rename {abnn => ridkit}/template/tools/cluster_cv.py (100%) rename {abnn => ridkit}/template/tools/model_dev.py (100%) delete mode 100644 strm/MachineLocal.py delete mode 100644 strm/MachineSlurm.py delete mode 100644 strm/ener.py delete mode 100644 strm/init.py delete mode 100644 strm/librun.py delete mode 100644 strm/libstring.py delete mode 100644 strm/param.json delete mode 100644 strm/strm.py delete mode 100644 tests/eval.py delete mode 100644 tests/test.py delete mode 100755 tools/angle.sh delete mode 100755 tools/conf.ang.sh delete mode 100755 tools/gen.anglendx.py delete mode 100755 tools/gen.plumed.py delete mode 100755 tools/general_plumed.py delete mode 100755 tools/make_ndx.py diff --git a/abnn/rit.json b/abnn/rit.json deleted file mode 100644 index 21398664..00000000 --- a/abnn/rit.json +++ /dev/null @@ -1,58 +0,0 @@ -{ - "_comment": "Gromacs settings", - "gmx_prep": "gmx grompp", - "gmx_run": "gmx mdrun", - "gmx_split_traj": "echo 0 | gmx trjconv -sep -f traj.trr -o confs/conf.gro -vel", - "gmx_angle": "./angle.sh", - - "_comment": "Simulation settings", - "template_dir": "./template", - "init_graph": [], - "numb_iter": 60, - - "_comment": "00.temp", - "numb_walkers": 1, - "start_temp": 300, - "phys_temp": 300, - "max_temp": 3000, - "temp_nsteps": 100000, - "temp_frame_freq": 100, - "temp_test_intvl": 500, - "temp_incr_ratio": 1.1, - "temp_decr_ratio": 0.5, - "temp_incr_lvl": 0.2, - "temp_decr_lvl": 0.8, - "dev_trust_lvl": 4.0, - "sel_threshold": 4.0, - "max_sel": 8, - - "_comment": "01.res", - "res_nsteps": 50000, - "res_frame_freq": 5, - "res_cmpf_error": false, - - "_comment": "02.train", - "numb_model": 4, - - "_comment": "training parameters", - "neurons": [100, 100, 100, 100], - "resnet": true, - "batch_size": 128, - "numb_epoches": 3000, - "starter_lr": 0.003, - "decay_steps": 10, - "decay_rate": 0.96, - "res_iter": 10, - "res_numb_epoches": 3000, - "res_starter_lr": 0.0005, - "res_olddata_ratio":7, - "res_decay_steps": 14, - "res_decay_rate": 0.96, - - "_comment": "system resources", - "temp_thread": 4, - "res_thread": 1, - "train_thread": 2, - - "_comment": "That's all" -} diff --git a/abnn/rit.py b/abnn/rit.py deleted file mode 100644 index 12517c79..00000000 --- a/abnn/rit.py +++ /dev/null @@ -1,374 +0,0 @@ -#!/usr/bin/env python3 - -import os -import re -import shutil -import json -import argparse -import numpy as np -import subprocess as sp -import glob -import logging -import time -# global consts -from lib.modeling import cv_dim -from lib.modeling import enhc_name -from lib.modeling import enhc_out_conf -from lib.modeling import enhc_out_angle -from lib.modeling import train_name -from lib.modeling import mol_name -from lib.modeling import mol_files -# utils -from lib.modeling import make_iter_name -from lib.modeling import make_walker_name -from lib.modeling import record_iter -from lib.modeling import log_iter -from lib.modeling import log_task -from lib.modeling import replace -from lib.modeling import make_grompp_enhc -from lib.modeling import copy_file_list -from lib.modeling import create_path -from lib.modeling import cmd_append_log -# tasks -from lib.modeling import make_res -from lib.modeling import run_res -from lib.modeling import post_res -from lib.modeling import make_train -from lib.modeling import run_train -# machine -import lib.MachineLocal as MachineLocal -import lib.MachineSlurm as MachineSlurm -from lib.machine_exec import exec_hosts -from lib.machine_exec import exec_hosts_batch - -from template.tools.model_dev import compute_model_dev - -exec_machine = MachineLocal -max_tasks = 1000000 - -temp_name=enhc_name -temp_out_conf=enhc_out_conf -temp_out_angle=enhc_out_angle -temp_files=["plumed.dat", "test.std.py"] -temp_plm="plumed.dat" -temp_out_plm="plm.out" - -def make_temp (iter_index, - json_file, - graph_files) : - graph_files.sort() - fp = open (json_file, 'r') - jdata = json.load (fp) - numb_walkers = jdata["numb_walkers"] - template_dir = jdata["template_dir"] - nsteps = jdata["temp_nsteps"] - frame_freq = jdata["temp_frame_freq"] - start_temp = jdata["start_temp"] - - iter_name = make_iter_name (iter_index) - work_path = iter_name + "/" + temp_name + "/" - mol_path = template_dir + "/" + mol_name + "/" - temp_path = template_dir + "/" + temp_name + "/" - conf_list = glob.glob(mol_path + "conf*gro") - conf_list.sort() - assert (len(conf_list) >= numb_walkers), "not enough conf files in mol dir %s" % mol_path - - create_path (work_path) - - for walker_idx in range (numb_walkers) : - walker_path = work_path + make_walker_name(walker_idx) + "/" - create_path (walker_path) - # copy md ifles - for ii in mol_files : - if os.path.exists (walker_path + ii) : - os.remove (walker_path + ii) - shutil.copy (mol_path + ii, walker_path) - # copy conf file - conf_file = conf_list[walker_idx] - if os.path.exists (walker_path + "conf.gro") : - os.remove (walker_path + "conf.gro") - shutil.copy (conf_file, walker_path + "conf.gro") - # if have prev confout.gro, use as init conf - if (iter_index > 0) : - prev_temp_path = make_iter_name (iter_index-1) + "/" + temp_name + "/" + make_walker_name(walker_idx) + "/" - prev_temp_path = os.path.abspath (prev_temp_path) + "/" - if os.path.isfile (prev_temp_path + "confout.gro") : - os.remove (walker_path + "conf.gro") - os.symlink (prev_temp_path + "confout.gro", walker_path + "conf.gro") - log_task ("use conf of iter " + make_iter_name(iter_index-1) + " walker " + make_walker_name(walker_idx) ) - # copy temp file - for ii in temp_files : - if os.path.exists (walker_path + ii) : - os.remove (walker_path + ii) - shutil.copy (temp_path + ii, walker_path) - # copy graph files - for ii in graph_files : - file_name = os.path.basename(ii) - abs_path = os.path.abspath(ii) - if os.path.exists (walker_path + file_name) : - os.remove (walker_path + file_name) - os.symlink (abs_path, walker_path + file_name) - # config MD - mol_conf_file = walker_path + "grompp.mdp" - make_grompp_enhc (mol_conf_file, nsteps, frame_freq) - # config plumed - if iter_index == 0: - cur_temp = start_temp - else : - cur_temp = np.loadtxt (os.path.join(prev_temp_path, "next.temp")) - log_task (("use temp of %f") % (cur_temp)) - log_task (("length of traj %d") % (nsteps)) - np.savetxt (os.path.join(walker_path, 'cur.temp'), [cur_temp]) - plm_conf = walker_path + temp_plm - replace(plm_conf, "TEMP=[^ ]* ", ("TEMP=%s " % cur_temp)) - replace(plm_conf, "STRIDE=[^ ]* ", ("STRIDE=%d " % frame_freq)) - replace(plm_conf, "FILE=[^ ]* ", ("FILE=%s " % temp_out_plm)) - -def run_temp (iter_index, - json_file) : - iter_name = make_iter_name (iter_index) - work_path = iter_name + "/" + temp_name + "/" - - fp = open (json_file, 'r') - jdata = json.load (fp) - gmx_prep = jdata["gmx_prep"] - gmx_run = jdata["gmx_run"] - temp_thread = jdata["temp_thread"] - gmx_run = gmx_run + (" -nt %d " % temp_thread) - gmx_prep_log = "gmx_grompp.log" - gmx_run_log = "gmx_mdrun.log" - gmx_run = gmx_run + " -plumed " + temp_plm - gmx_prep_cmd = cmd_append_log (gmx_prep, gmx_prep_log) - gmx_run_cmd = cmd_append_log (gmx_run, gmx_run_log) - numb_walkers = jdata["numb_walkers"] - - all_task = glob.glob(work_path + "/[0-9]*[0-9]") - all_task.sort() - - global exec_machine - exec_hosts(MachineLocal, gmx_prep_cmd, 1, all_task, None) - if len(all_task) == 1 : - exec_hosts(MachineLocal, gmx_run_cmd, temp_thread, all_task, None) - else : - exec_hosts_batch(exec_machine, gmx_run_cmd, temp_thread, all_task, None) - -def make_temp_decision (model_dev, - dev_trust_lvl, - temp_incr_lvl, - temp_decr_lvl) : - nframes = model_dev.shape[0] - untrust_ratio = np.sum(model_dev > dev_trust_lvl) / np.double(nframes) - if untrust_ratio > temp_decr_lvl : - return 1 # too many untrusted, decrease temp - elif untrust_ratio < temp_incr_lvl : - return 2 # too few untrusted, increase temp - else : - return 0 # keep temp - -def make_next_temp (graph_list, - cur_temp, - xx, - temp_test_intvl, - dev_trust_lvl, - temp_incr_ratio, - temp_decr_ratio, - temp_incr_lvl, - temp_decr_lvl, - temp_min, - temp_max) : - nframes = xx.shape[0] - model_dev = compute_model_dev (graph_list, xx) - assert(model_dev.shape[0] == nframes) - - decision_list = [] - for ii in range(0, nframes-1, temp_test_intvl) : - sample_dev = model_dev[ii:ii+temp_test_intvl] - d = make_temp_decision(sample_dev, dev_trust_lvl, temp_incr_lvl, temp_decr_lvl) - decision_list.append(d) - decision_list = np.array(decision_list) - - if any(decision_list == 1) : - next_temp = cur_temp * temp_decr_ratio - elif all(decision_list == 2) : - next_temp = cur_temp * temp_incr_ratio - else : - next_temp = cur_temp - - # cap temperature - if next_temp < temp_min : - next_temp = temp_min - elif next_temp > temp_max : - next_temp = temp_max - - return next_temp, decision_list, model_dev - -def post_temp (iter_index, - json_file) : - iter_name = make_iter_name (iter_index) - work_path = iter_name + "/" + temp_name + "/" - - fp = open (json_file, 'r') - jdata = json.load (fp) - gmx_split = jdata["gmx_split_traj"] - gmx_split_log = "gmx_split.log" - gmx_split_cmd = cmd_append_log (gmx_split, gmx_split_log) - temp_test_intvl = jdata['temp_test_intvl'] - dev_trust_lvl = jdata['dev_trust_lvl'] - temp_incr_ratio = jdata['temp_incr_ratio'] - temp_decr_ratio = jdata['temp_decr_ratio'] - temp_incr_lvl = jdata['temp_incr_lvl'] - temp_decr_lvl = jdata['temp_decr_lvl'] - phys_temp = jdata['phys_temp'] - max_temp = jdata['max_temp'] - - all_task = glob.glob(work_path + "/[0-9]*[0-9]") - all_task.sort() - - cwd = os.getcwd() - numb_walkers = jdata["numb_walkers"] - for ii in range(numb_walkers) : - walker_path = work_path + make_walker_name(ii) + "/" - os.chdir(walker_path) - if os.path.isdir ("confs") : - shutil.rmtree ("confs") - os.makedirs ("confs") - os.chdir(cwd) - - global exec_machine - exec_hosts (MachineLocal, gmx_split_cmd, 1, all_task, None) - - walker_stop_flags = [] - for ii in range(numb_walkers) : - walker_path = work_path + make_walker_name(ii) + "/" - angles = np.loadtxt (walker_path + temp_out_plm) - angles = angles[:,1:] - np.savetxt (walker_path + temp_out_angle, angles, fmt = "%.6f") - graph_files = glob.glob (walker_path + "/*.pb") - cur_temp = np.loadtxt(os.path.join(walker_path, 'cur.temp')) - if len (graph_files) != 0 : - next_temp, dec_list, model_dev\ - = make_next_temp(graph_files, - cur_temp, - angles, - temp_test_intvl, - dev_trust_lvl, - temp_incr_ratio, - temp_decr_ratio, - temp_incr_lvl, - temp_decr_lvl, - phys_temp, - max_temp) - model_dev = np.concatenate((angles, np.reshape(model_dev, [-1,1])), axis = 1) - np.savetxt(os.path.join(walker_path,'model.devi'), model_dev) - np.savetxt(os.path.join(walker_path,'dec_list'), dec_list) - else : - next_temp = cur_temp - np.savetxt(os.path.join(walker_path,'next.temp'), [next_temp]) - - if cur_temp == max_temp and next_temp == max_temp : - walker_stop_flags.append(True) - else : - walker_stop_flags.append(False) - - # return if the iteration continues - if all(walker_stop_flags) : - return False - else : - return True - -def run_iter (json_file, init_model) : - prev_model = init_model - fp = open (json_file, 'r') - jdata = json.load (fp) - numb_iter = jdata["numb_iter"] - numb_task = 8 - record = "record.rit" - - iter_rec = [0, -1] - if os.path.isfile (record) : - with open (record) as frec : - for line in frec : - iter_rec = [int(x) for x in line.split()] - logging.info ("continue from iter %03d task %02d" % (iter_rec[0], iter_rec[1])) - - global exec_machine - - for ii in range (numb_iter) : - if ii > 0 : - prev_model = glob.glob (make_iter_name(ii-1) + "/" + train_name + "/*pb") - for jj in range (numb_task) : - if ii * max_tasks + jj <= iter_rec[0] * max_tasks + iter_rec[1] : - continue - if jj == 0 : - log_iter ("make_temp", ii, jj) - make_temp (ii, json_file, prev_model) - elif jj == 1 : - log_iter ("run_temp", ii, jj) - run_temp (ii, json_file) - elif jj == 2 : - log_iter ("post_temp", ii, jj) - cont = post_temp (ii, json_file) - if not cont : - log_iter ("no more conf needed", ii, jj) - return - elif jj == 3 : - log_iter ("make_res", ii, jj) - cont = make_res (ii, json_file) - elif jj == 4 : - log_iter ("run_res", ii, jj) - run_res (ii, json_file, exec_machine) - elif jj == 5 : - log_iter ("post_res", ii, jj) - post_res (ii, json_file) - elif jj == 6 : - log_iter ("make_train", ii, jj) - make_train(ii, json_file) - elif jj == 7 : - log_iter ("run_train", ii, jj) - run_train (ii, json_file, exec_machine) - else : - raise RuntimeError ("unknow task %d, something wrong" % jj) - - record_iter (record, ii, jj) - - -def _main () : - parser = argparse.ArgumentParser() - parser.add_argument("JSON", type=str, - help="The json parameter") - parser.add_argument("-m", "--models", default=[], nargs = '*', type=str, - help="The init guessed model") - parser.add_argument("--machine", type=str, - help="The machine settings") - args = parser.parse_args() - - logging.basicConfig (level=logging.INFO, format='%(asctime)s %(message)s') - # logging.basicConfig (filename="compute_string.log", filemode="a", level=logging.INFO, format='%(asctime)s %(message)s') - - machine_type = "local" - gmxrc = None - vcores = None - if args.machine != None : - fp = open (args.machine, 'r') - jdata = json.load (fp) - machine_type = jdata["machine_type"] - gmxrc = jdata["gmxrc"] - vcores = jdata["virtual_cores"] - - global exec_machine - if machine_type == "local" : - exec_machine = MachineLocal - elif machine_type == "slurm" : - exec_machine = MachineSlurm - - if vcores != None: - exec_machine.has_virtual_cores(vcores) - if gmxrc != None: - exec_machine.add_source_file(gmxrc) - - logging.info ("start running") - run_iter (args.JSON, args.models) - logging.info ("finished!") - -if __name__ == '__main__': - _main() diff --git a/afed/cc/sa.cc b/afed/cc/sa.cc deleted file mode 100644 index 80993613..00000000 --- a/afed/cc/sa.cc +++ /dev/null @@ -1,145 +0,0 @@ -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include - -using namespace std; -#define MaxLineLength 65536 - -namespace StringOperation{ - void split (const std::string & in, - std::vector & out); -} - - -void StringOperation:: -split (const std::string & in, - std::vector & out) -{ - std::istringstream iss(in); - out.clear(); - - do { - std::string sub; - iss >> sub; - out.push_back (sub); - } while (iss); - - out.pop_back(); -} - -void diff_pbc (vector & diff, - const vector & aa, - const vector & bb) -{ - unsigned nvalue = aa.size(); - diff.resize (nvalue); - for (unsigned ii = 0; ii < nvalue; ++ii){ - diff[ii] = aa[ii] - bb[ii]; - if (diff[ii] > 180) { - diff[ii] -= 360; - } - else if (diff[ii] < -180) { - diff[ii] += 360; - } - } -} - -double norm (const vector & vv) -{ - double ret = 0; - for (unsigned ii = 0; ii < vv.size(); ++ii){ - ret += vv[ii] * vv[ii]; - } - return sqrt(ret); -} - -void load_table (vector > & odata, - const string & ifile) -{ - ifstream data ; - data.open (ifile.c_str()); - if (!data){ - cerr << "cannot open file \"" << ifile << "\"" << endl; - throw; - } - - odata.clear(); - char valueline [MaxLineLength]; - while (data.getline(valueline, MaxLineLength)){ - if (valueline[0] == '#' || valueline[0] == '@'){ - continue; - } - vector words; - StringOperation::split (string(valueline), words); - vector vline (words.size()); - for (unsigned ii = 0; ii < words.size(); ++ii){ - vline[ii] = (atof(words[ii].c_str())); - } - odata.push_back(vline); - } -} - - -int main(int argc, char * argv[]) -{ - if (argc != 2) { - cerr << "usage" << endl; - cerr << argv[0] << " threshold" << endl; - return 1; - } - double threshold = atof(argv[1]); - - string ifile = "angle.deg.out"; - string ofile = "sel.out"; - string oifile = ofile + ".idx"; - - cout << "input: " << ifile << endl; - cout << "output: " << ofile << " " << oifile << endl; - cout << "threshold: " << threshold << endl; - - vector > data; - load_table (data, ifile); - - vector sel_idx; - sel_idx.push_back (0); - - for (unsigned ii = 1; ii < data.size(); ++ii) { - bool do_append = true; - for (unsigned jj = 0; jj < sel_idx.size(); ++jj){ - vector diff; - diff_pbc (diff, data[ii], data[sel_idx[jj]]); - if (norm(diff) < threshold) { - do_append = false; - break; - } - } - if (do_append){ - sel_idx.push_back (ii); - cout << ii << " " << sel_idx.size() << endl; - } - } - - ofstream ofp (ofile); - ofstream ofpi (oifile); - - for (unsigned ii = 0; ii < sel_idx.size(); ++ii){ - for (unsigned jj = 0; jj < data[sel_idx[ii]].size(); ++jj){ - ofp << data[sel_idx[ii]][jj] << " " ; - } - ofp << endl; - ofpi << sel_idx[ii] << endl; - } - - return 0; -} diff --git a/afed/sel.angle.py b/afed/sel.angle.py deleted file mode 100644 index b1d0ea8d..00000000 --- a/afed/sel.angle.py +++ /dev/null @@ -1,50 +0,0 @@ -#!/usr/bin/env python3 - -import time -import numpy as np -import argparse - -parser = argparse.ArgumentParser( - description="*** Train a model. ***") -parser.add_argument('-t','--threshold', default = 5, type=float, - help='the input angles ') -parser.add_argument('INPUT', help='the input angles ') -parser.add_argument('OUTPUT', help='the output angles ') -args = parser.parse_args() - -data = np.loadtxt (args.INPUT) -sel = np.array([data[0]]) -sel_idx = np.array([0], dtype=np.int) -threshold = args.threshold - -nframes=data.shape[0] -nvalues=data.shape[1] - -print (sel) - -def diff_pbc (a, b) : - nvalue = len(a) - diff = a - b - for ii in range(nvalue) : - if diff[ii] >= 180 : - diff[ii] -= 360 - elif diff[ii] < -180 : - diff[ii] += 360 - return diff - -for ii in range (1, nframes) : - do_append = True - sel_range = len(sel) - for jj in range(sel_range) : - diff = diff_pbc (data[ii], sel[jj]) - if np.linalg.norm(diff) < threshold : - do_append = False - break - if do_append : - sel = np.reshape (np.append (sel, data[ii]), [-1,nvalues]) - sel_idx = np.append (sel_idx, ii) - print ("selected: %d centers" % sel_range) - # print (sel) - -np.savetxt (args.OUTPUT, sel, fmt = "%.6f") -np.savetxt (args.OUTPUT+".idx", sel_idx, fmt = "%d") diff --git a/mkconf/alphaHelix.pdb b/mkconf/alphaHelix.pdb deleted file mode 100644 index fdd63f19..00000000 --- a/mkconf/alphaHelix.pdb +++ /dev/null @@ -1,131 +0,0 @@ -REMARK ------------------------------------------------------------ -REMARK summary Name Energy RMS Violations -REMARK summary total -29.55 0 -REMARK summary ANGL 4.17 0.387 0 -REMARK summary BOND 0.01 0.000 0 -REMARK summary CDIH 0.00 0.000 0 -REMARK summary HBDB -33.84 -REMARK summary IMPR 0.09 0.110 0 -REMARK summary VDW 0.02 0 -REMARK summary noe 0.00 0.000 0 -REMARK summary rdc 0.00 0.000 0 -REMARK ------------------------------------------------------------ -REMARK generated by simulationTools.StructureLoop.writeStructure -REMARK seed info: initial: 2000 structure id: 3 -REMARK -REMARK ----------------------------------------------------------------- -REMARK user: jlorieau date: Thu Oct 14 10:11:10 2010 -REMARK ----------------------------------------------------------------- -ATOM 1 1HH3 ACE 1 2.000 1.000 -0.000 -ATOM 2 CH3 ACE 1 2.000 2.090 0.000 -ATOM 3 2HH3 ACE 1 1.486 2.454 0.890 -ATOM 4 3HH3 ACE 1 1.486 2.454 -0.890 -ATOM 5 C ACE 1 3.427 2.641 -0.000 -ATOM 6 O ACE 1 4.391 1.877 -0.000 -ATOM 1 N ALA 2 1.705 -0.670 6.305 1.00 0.00 -ATOM 2 HN ALA 2 1.244 -0.964 7.188 1.00 0.00 -ATOM 5 CA ALA 2 2.848 0.235 6.617 1.00 0.00 -ATOM 6 HA ALA 2 2.553 0.929 7.390 1.00 0.00 -ATOM 7 CB ALA 2 4.035 -0.597 7.105 1.00 0.00 -ATOM 8 HB1 ALA 2 3.839 -0.952 8.107 1.00 0.00 -ATOM 9 HB2 ALA 2 4.926 0.014 7.107 1.00 0.00 -ATOM 10 HB3 ALA 2 4.179 -1.441 6.446 1.00 0.00 -ATOM 11 C ALA 2 3.236 1.010 5.363 1.00 0.00 -ATOM 12 O ALA 2 2.963 0.576 4.243 1.00 0.00 -ATOM 13 N ALA 3 3.877 2.159 5.556 1.00 0.00 -ATOM 14 HN ALA 3 4.069 2.454 6.471 1.00 0.00 -ATOM 15 CA ALA 3 4.300 2.985 4.432 1.00 0.00 -ATOM 16 HA ALA 3 3.451 3.167 3.792 1.00 0.00 -ATOM 17 CB ALA 3 4.830 4.326 4.942 1.00 0.00 -ATOM 18 HB1 ALA 3 4.079 4.799 5.559 1.00 0.00 -ATOM 19 HB2 ALA 3 5.058 4.966 4.102 1.00 0.00 -ATOM 20 HB3 ALA 3 5.724 4.163 5.524 1.00 0.00 -ATOM 21 C ALA 3 5.385 2.280 3.627 1.00 0.00 -ATOM 22 O ALA 3 5.377 2.312 2.395 1.00 0.00 -ATOM 23 N ALA 4 6.317 1.642 4.328 1.00 0.00 -ATOM 24 HN ALA 4 6.271 1.650 5.306 1.00 0.00 -ATOM 25 CA ALA 4 7.404 0.930 3.666 1.00 0.00 -ATOM 26 HA ALA 4 7.966 1.628 3.065 1.00 0.00 -ATOM 27 CB ALA 4 8.337 0.316 4.711 1.00 0.00 -ATOM 28 HB1 ALA 4 9.083 -0.289 4.217 1.00 0.00 -ATOM 29 HB2 ALA 4 7.764 -0.302 5.388 1.00 0.00 -ATOM 30 HB3 ALA 4 8.822 1.104 5.268 1.00 0.00 -ATOM 31 C ALA 4 6.852 -0.170 2.764 1.00 0.00 -ATOM 32 O ALA 4 7.249 -0.294 1.606 1.00 0.00 -ATOM 33 N ALA 5 5.934 -0.966 3.304 1.00 0.00 -ATOM 34 HN ALA 5 5.656 -0.820 4.232 1.00 0.00 -ATOM 35 CA ALA 5 5.335 -2.053 2.539 1.00 0.00 -ATOM 36 HA ALA 5 6.113 -2.736 2.232 1.00 0.00 -ATOM 37 CB ALA 5 4.328 -2.809 3.406 1.00 0.00 -ATOM 38 HB1 ALA 5 3.923 -3.639 2.846 1.00 0.00 -ATOM 39 HB2 ALA 5 3.527 -2.143 3.692 1.00 0.00 -ATOM 40 HB3 ALA 5 4.822 -3.178 4.293 1.00 0.00 -ATOM 41 C ALA 5 4.634 -1.510 1.297 1.00 0.00 -ATOM 42 O ALA 5 4.769 -2.062 0.205 1.00 0.00 -ATOM 43 N ALA 6 3.885 -0.426 1.473 1.00 0.00 -ATOM 44 HN ALA 6 3.814 -0.029 2.366 1.00 0.00 -ATOM 45 CA ALA 6 3.167 0.182 0.359 1.00 0.00 -ATOM 46 HA ALA 6 2.481 -0.543 -0.054 1.00 0.00 -ATOM 47 CB ALA 6 2.369 1.391 0.850 1.00 0.00 -ATOM 48 HB1 ALA 6 3.046 2.131 1.250 1.00 0.00 -ATOM 49 HB2 ALA 6 1.681 1.079 1.622 1.00 0.00 -ATOM 50 HB3 ALA 6 1.816 1.817 0.026 1.00 0.00 -ATOM 51 C ALA 6 4.138 0.620 -0.732 1.00 0.00 -ATOM 52 O ALA 6 3.909 0.371 -1.917 1.00 0.00 -ATOM 53 N ALA 7 5.222 1.273 -0.325 1.00 0.00 -ATOM 54 HN ALA 7 5.350 1.443 0.632 1.00 0.00 -ATOM 55 CA ALA 7 6.222 1.741 -1.277 1.00 0.00 -ATOM 56 HA ALA 7 5.749 2.408 -1.983 1.00 0.00 -ATOM 57 CB ALA 7 7.325 2.505 -0.542 1.00 0.00 -ATOM 58 HB1 ALA 7 6.883 3.142 0.209 1.00 0.00 -ATOM 59 HB2 ALA 7 7.876 3.108 -1.247 1.00 0.00 -ATOM 60 HB3 ALA 7 7.996 1.803 -0.068 1.00 0.00 -ATOM 61 C ALA 7 6.830 0.567 -2.036 1.00 0.00 -ATOM 62 O ALA 7 7.001 0.623 -3.253 1.00 0.00 -ATOM 63 N ALA 8 7.158 -0.496 -1.307 1.00 0.00 -ATOM 64 HN ALA 8 6.999 -0.484 -0.340 1.00 0.00 -ATOM 65 CA ALA 8 7.749 -1.679 -1.921 1.00 0.00 -ATOM 66 HA ALA 8 8.639 -1.387 -2.459 1.00 0.00 -ATOM 67 CB ALA 8 8.134 -2.691 -0.841 1.00 0.00 -ATOM 68 HB1 ALA 8 8.956 -2.301 -0.259 1.00 0.00 -ATOM 69 HB2 ALA 8 8.432 -3.619 -1.307 1.00 0.00 -ATOM 70 HB3 ALA 8 7.287 -2.868 -0.194 1.00 0.00 -ATOM 71 C ALA 8 6.769 -2.322 -2.897 1.00 0.00 -ATOM 72 O ALA 8 7.150 -2.736 -3.992 1.00 0.00 -ATOM 73 N ALA 9 5.505 -2.402 -2.493 1.00 0.00 -ATOM 74 HN ALA 9 5.259 -2.056 -1.611 1.00 0.00 -ATOM 75 CA ALA 9 4.479 -2.997 -3.341 1.00 0.00 -ATOM 76 HA ALA 9 4.734 -4.028 -3.530 1.00 0.00 -ATOM 77 CB ALA 9 3.123 -2.946 -2.633 1.00 0.00 -ATOM 78 HB1 ALA 9 3.234 -3.300 -1.618 1.00 0.00 -ATOM 79 HB2 ALA 9 2.419 -3.574 -3.158 1.00 0.00 -ATOM 80 HB3 ALA 9 2.761 -1.929 -2.622 1.00 0.00 -ATOM 81 C ALA 9 4.387 -2.257 -4.671 1.00 0.00 -ATOM 82 O ALA 9 4.349 -2.875 -5.736 1.00 0.00 -ATOM 83 N ALA 10 4.352 -0.930 -4.604 1.00 0.00 -ATOM 84 HN ALA 10 4.387 -0.491 -3.728 1.00 0.00 -ATOM 85 CA ALA 10 4.264 -0.116 -5.811 1.00 0.00 -ATOM 86 HA ALA 10 3.396 -0.418 -6.375 1.00 0.00 -ATOM 87 CB ALA 10 4.121 1.360 -5.438 1.00 0.00 -ATOM 88 HB1 ALA 10 3.146 1.528 -5.005 1.00 0.00 -ATOM 89 HB2 ALA 10 4.232 1.968 -6.323 1.00 0.00 -ATOM 90 HB3 ALA 10 4.884 1.625 -4.720 1.00 0.00 -ATOM 91 C ALA 10 5.506 -0.306 -6.676 1.00 0.00 -ATOM 92 O ALA 10 5.407 -0.483 -7.891 1.00 0.00 -ATOM 93 N ALA 11 6.674 -0.267 -6.043 1.00 0.00 -ATOM 94 HN ALA 11 6.692 -0.123 -5.074 1.00 0.00 -ATOM 95 CA ALA 11 7.929 -0.436 -6.766 1.00 0.00 -ATOM 96 HA ALA 11 8.001 0.325 -7.529 1.00 0.00 -ATOM 97 CB ALA 11 9.111 -0.285 -5.806 1.00 0.00 -ATOM 98 HB1 ALA 11 8.937 -0.884 -4.925 1.00 0.00 -ATOM 99 HB2 ALA 11 9.212 0.752 -5.522 1.00 0.00 -ATOM 100 HB3 ALA 11 10.015 -0.616 -6.293 1.00 0.00 -ATOM 101 C ALA 11 7.985 -1.808 -7.431 1.00 0.00 -ATOM 102 O ALA 11 8.583 -2.700 -6.854 1.00 0.00 -ATOM 17 N NME 12 5.846 6.835 0.000 -ATOM 18 H NME 12 6.737 6.359 -0.000 -ATOM 19 CH3 NME 12 5.846 8.284 0.000 -ATOM 20 1HH3 NME 12 4.819 8.648 0.000 -ATOM 21 2HH3 NME 12 6.360 8.648 0.890 -ATOM 22 3HH3 NME 12 6.360 8.648 -0.890 -END diff --git a/mkconf/mk.sh b/mkconf/mk.sh deleted file mode 100644 index 4380f274..00000000 --- a/mkconf/mk.sh +++ /dev/null @@ -1,164 +0,0 @@ -#!/bin/bash - -set -e - -if test $# -ne 3; then - echo usage - echo $0 forcefield nalpha box - exit -fi - -echo using ff $1 box $3 nalpha $2 -forcefield=$1 -box=$3 -nalpha=$2 -cwd=`pwd` -plm_tool_dir=$HOME/study/deep.fe/source/ala-n/tools -gmx_dir=$HOME/local/gromacs/5.1.4-plumed-fe/ -source $gmx_dir/bin/GMXRC - -function cut_pdb_11 () { - nalpha=$nalpha - file=alphaHelix.pdb - cp $file mol.pdb - a_start=`echo "$nalpha + 2" | bc ` - a_end=11 - for ii in `seq $a_start $a_end`; - do - grep -v "ALA *$ii" mol.pdb > tmp.out - mv -f tmp.out mol.pdb - done - if test $a_start -ge 10; then - sed -i "/NME/s/12/$a_start/g" mol.pdb - else - sed -i "/NME/s/12/ $a_start/g" mol.pdb - fi -} - -function f01_pdb2gmx () { - dir=01.pdb2gmx - if test -d $dir; then - echo existing dir $dir, do nothing. - exit - fi - mkdir $dir - cd $dir/ - ln -s ../mol.pdb . - gmx pdb2gmx -f mol.pdb -ff $forcefield -water tip3p &> gmx_pdb2gmx.log - - natoms=`cat conf.gro | head -n 2 | tail -n 1` - nhead=`echo "$natoms + 2" | bc` - head -n $nhead conf.gro > tmp.gro - echo "$box $box $box" >> tmp.gro - mv -f tmp.gro conf.gro - cd $cwd -} - -function f02_relax () { - dir=02.relax - if test -d $dir; then - echo existing dir $dir, do nothing. - exit - fi - mkdir $dir - cd $dir - ln -s $cwd/template/equi.mol.mdp ./grompp.mdp - ln -s $cwd/01.pdb2gmx/conf.gro . - ln -s $cwd/01.pdb2gmx/topol.top . - gmx grompp &> gmx_grompp.log - gmx mdrun -v &> gmx_mdrun.log - cd $cwd -} - -function f03_reg_zeta_theta () { - dir=03.regzt - if test -d $dir; then - echo existing dir $dir, do nothing. - exit - fi - mkdir $dir - cd $dir - - ln -s $cwd/template/nvt.mdp ./grompp.mdp - ln -s $cwd/02.relax/confout.gro ./conf.gro - ln -s $cwd/02.relax/topol.top ./topol.top - - natoms=`cat conf.gro | head -n 2 | tail -n 1` - nalpha=`echo "($natoms - 12) / 10" | bc` - $plm_tool_dir/gen.plumed.py res -s 100 -a $nalpha -i 5 7 9 15 7 9 15 17 6 5 7 9 9 15 17 18 7 9 15 11 7 9 15 10 > plumed.dat - - for ii in `seq 0 $(($nalpha - 1))`; - do - pi=`printf %02d $ii` - angle=$pi-00 - sed -i "/res-$angle/s/AT=.*/AT=-1.5/g" plumed.dat - angle=$pi-01 - sed -i "/res-$angle/s/AT=.*/AT=-0.5/g" plumed.dat - angle=$pi-04 - sed -i "/res-$angle/s/AT=.*/AT=-2.09/g" plumed.dat - angle=$pi-05 - sed -i "/res-$angle/s/AT=.*/AT=2.09/g" plumed.dat - done - - gmx grompp &> gmx_grompp.log - gmx mdrun -v -plumed plumed.dat &> gmx_mdrun.log - - cd $cwd -} - -function f04_solvate () { - dir=04.solvate - if test -d $dir; then - echo existing dir $dir, do nothing. - exit - fi - mkdir $dir - cd $dir - - ln -s $cwd/03.regzt/confout.gro ./protein.gro - gmx solvate -cp protein.gro -cs spc216.gro -o conf.gro -box $box $box $box &> gmx_solvate.log - nsol=`grep "SOL" gmx_solvate.log | grep Number | awk '{print $5}'` - echo number of SOL is $nsol - - ln -s $cwd/template/npt.equi.mdp ./grompp.mdp - cp -L $cwd/03.regzt/topol.top ./topol.top - echo "SOL $nsol" >> topol.top - - gmx grompp &> gmx_grompp.log - gmx mdrun -v &> gmx_mdrun.log - - cd $cwd -} - -function f05_equi () { - dir=05.equi - if test -d $dir; then - echo existing dir $dir, do nothing. - exit - fi - mkdir $dir - cd $dir - - ln -s $cwd/04.solvate/confout.gro ./conf.gro - ln -s $cwd/04.solvate/topol.top ./topol.top - ln -s $cwd/template/npt.run.mdp ./grompp.mdp - - gmx grompp &> gmx_grompp.log - gmx mdrun -v &> gmx_mdrun.log - - cd $cwd -} - -echo cut pdb 11 -cut_pdb_11 $nalpha -echo using box $box -echo doing 01 pdb2gmx -f01_pdb2gmx -echo doing 02 relax -f02_relax -echo doing 03 reg zeta theta -f03_reg_zeta_theta -echo doing 04 solvate -f04_solvate -echo doing 05 equi -f05_equi diff --git a/mkconf/pulling/.gitignore b/mkconf/pulling/.gitignore deleted file mode 100644 index 7409a2fd..00000000 --- a/mkconf/pulling/.gitignore +++ /dev/null @@ -1,5 +0,0 @@ -*.gro -*.xtc -*.xvg -*.out - diff --git a/mkconf/pulling/pull.00/grompp.mdp b/mkconf/pulling/pull.00/grompp.mdp deleted file mode 100644 index 363fc6ef..00000000 --- a/mkconf/pulling/pull.00/grompp.mdp +++ /dev/null @@ -1,351 +0,0 @@ -; -; File 'mdout.mdp' was generated -; By user: wanghan (1000) -; On host: han-x1 -; At date: Thu Sep 28 22:40:07 2017 -; - -; VARIOUS PREPROCESSING OPTIONS -; Preprocessor information: use cpp syntax. -; e.g.: -I/home/joe/doe -I/home/mary/roe -include = -; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive) -define = - -; RUN CONTROL PARAMETERS -integrator = md -; Start time and timestep in ps -tinit = 0 -dt = 0.001 -nsteps = 100000 -; For exact run continuation or redoing part of a run -init-step = 0 -; Part index is updated automatically on checkpointing (keeps files separate) -simulation-part = 1 -; mode for center of mass motion removal -comm-mode = Linear -; number of steps for center of mass motion removal -nstcomm = 100 -; group(s) for center of mass motion removal -comm-grps = - -; LANGEVIN DYNAMICS OPTIONS -; Friction coefficient (amu/ps) and random seed -bd-fric = 0 -ld-seed = 1993 - -; ENERGY MINIMIZATION OPTIONS -; Force tolerance and initial step-size -emtol = 10 -emstep = 1e-4 -; Max number of iterations in relax-shells -niter = 20 -; Step size (ps^2) for minimization of flexible constraints -fcstep = 0 -; Frequency of steepest descents steps when doing CG -nstcgsteep = 1000 -nbfgscorr = 10 - -; TEST PARTICLE INSERTION OPTIONS -rtpi = 0.05 - -; OUTPUT CONTROL OPTIONS -; Output frequency for coords (x), velocities (v) and forces (f) -nstxout = 0 -nstvout = 0 -nstfout = 0 -; Output frequency for energies to log file and energy file -nstlog = 1000 -nstcalcenergy = 100 -nstenergy = 1000 -; Output frequency and precision for .xtc file -nstxtcout = 1000 -xtc-precision = 1000 -; This selects the subset of atoms for the .xtc file. You can -; select multiple groups. By default all atoms will be written. -xtc-grps = -; Selection of energy groups -energygrps = - -; NEIGHBORSEARCHING PARAMETERS -; cut-off scheme (group: using charge groups, Verlet: particle based cut-offs) -cutoff-scheme = Group -; nblist update frequency -nstlist = 10 -; ns algorithm (simple or grid) -ns-type = Grid -; Periodic boundary conditions: xyz, no, xy -pbc = xyz -periodic-molecules = no -; Allowed energy drift due to the Verlet buffer in kJ/mol/ps per atom, -; a value of -1 means: use rlist -verlet-buffer-drift = 0.005 -; nblist cut-off -rlist = 1 -; long-range cut-off for switched potentials -rlistlong = -1 -nstcalclr = -1 - -; OPTIONS FOR ELECTROSTATICS AND VDW -; Method for doing electrostatics -coulombtype = Cut-off -coulomb-modifier = Potential-shift-Verlet -rcoulomb-switch = 0 -rcoulomb = 1 -; Relative dielectric constant for the medium and the reaction field -epsilon-r = 1 -epsilon-rf = 0 -; Method for doing Van der Waals -vdw-type = Cut-off -vdw-modifier = Potential-shift-Verlet -; cut-off lengths -rvdw-switch = 0 -rvdw = 1 -; Apply long range dispersion corrections for Energy and Pressure -DispCorr = No -; Extension of the potential lookup tables beyond the cut-off -table-extension = 1 -; Separate tables between energy group pairs -energygrp-table = -; Spacing for the PME/PPPM FFT grid -fourierspacing = 0.12 -; FFT grid size, when a value is 0 fourierspacing will be used -fourier-nx = 0 -fourier-ny = 0 -fourier-nz = 0 -; EWALD/PME/PPPM parameters -pme-order = 4 -ewald-rtol = 1e-05 -ewald-geometry = 3d -epsilon-surface = 0 -optimize-fft = no - -pull = yes -pull-ngroups = 2 -pull-ncoords = 1 -pull-group1-name = ACE -pull-group2-name = NME -pull-coord1-groups = 1 2 -pull-coord1-dim = N N Y -pull-coord1-vec = 0.0 0.0 1.0 -pull-coord1-rate = 0.1 -pull-coord1-k = 1000 - - -; IMPLICIT SOLVENT ALGORITHM -implicit-solvent = No - -; GENERALIZED BORN ELECTROSTATICS -; Algorithm for calculating Born radii -gb-algorithm = Still -; Frequency of calculating the Born radii inside rlist -nstgbradii = 1 -; Cutoff for Born radii calculation; the contribution from atoms -; between rlist and rgbradii is updated every nstlist steps -rgbradii = 1 -; Dielectric coefficient of the implicit solvent -gb-epsilon-solvent = 80 -; Salt concentration in M for Generalized Born models -gb-saltconc = 0 -; Scaling factors used in the OBC GB model. Default values are OBC(II) -gb-obc-alpha = 1 -gb-obc-beta = 0.8 -gb-obc-gamma = 4.85 -gb-dielectric-offset = 0.009 -sa-algorithm = Ace-approximation -; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA -; The value -1 will set default value for Still/HCT/OBC GB-models. -sa-surface-tension = -1 - -; OPTIONS FOR WEAK COUPLING ALGORITHMS -; Temperature coupling -tcoupl = No -nsttcouple = -1 -nh-chain-length = 10 -print-nose-hoover-chain-variables = no -; Groups to couple separately -tc-grps = -; Time constant (ps) and reference temperature (K) -tau-t = -ref-t = -; pressure coupling -pcoupl = No -pcoupltype = Isotropic -nstpcouple = -1 -; Time constant (ps), compressibility (1/bar) and reference P (bar) -tau-p = 1 -compressibility = -ref-p = -; Scaling of reference coordinates, No, All or COM -refcoord-scaling = No - -; OPTIONS FOR QMMM calculations -QMMM = no -; Groups treated Quantum Mechanically -QMMM-grps = -; QM method -QMmethod = -; QMMM scheme -QMMMscheme = normal -; QM basisset -QMbasis = -; QM charge -QMcharge = -; QM multiplicity -QMmult = -; Surface Hopping -SH = -; CAS space options -CASorbitals = -CASelectrons = -SAon = -SAoff = -SAsteps = -; Scale factor for MM charges -MMChargeScaleFactor = 1 -; Optimization of QM subsystem -bOPT = -bTS = - -; SIMULATED ANNEALING -; Type of annealing for each temperature group (no/single/periodic) -annealing = -; Number of time points to use for specifying annealing in each group -annealing-npoints = -; List of times at the annealing points for each group -annealing-time = -; Temp. at each annealing point, for each group. -annealing-temp = - -; GENERATE VELOCITIES FOR STARTUP RUN -gen-vel = no -gen-temp = 300 -gen-seed = 173529 - -; OPTIONS FOR BONDS -constraints = none -; Type of constraint algorithm -constraint-algorithm = Lincs -; Do not constrain the start configuration -continuation = no -; Use successive overrelaxation to reduce the number of shake iterations -Shake-SOR = no -; Relative tolerance of shake -shake-tol = 0.0001 -; Highest order in the expansion of the constraint coupling matrix -lincs-order = 4 -; Number of iterations in the final step of LINCS. 1 is fine for -; normal simulations, but use 2 to conserve energy in NVE runs. -; For energy minimization with constraints it should be 4 to 8. -lincs-iter = 1 -; Lincs will write a warning to the stderr if in one step a bond -; rotates over more degrees than -lincs-warnangle = 30 -; Convert harmonic bonds to morse potentials -morse = no - -; ENERGY GROUP EXCLUSIONS -; Pairs of energy groups for which all non-bonded interactions are excluded -energygrp-excl = - -; WALLS -; Number of walls, type, atom types, densities and box-z scale factor for Ewald -nwall = 0 -wall-type = 9-3 -wall-r-linpot = -1 -wall-atomtype = -wall-density = -wall-ewald-zfac = 3 - -; ENFORCED ROTATION -; Enforced rotation: No or Yes -rotation = no - -; NMR refinement stuff -; Distance restraints type: No, Simple or Ensemble -disre = No -; Force weighting of pairs in one distance restraint: Conservative or Equal -disre-weighting = Conservative -; Use sqrt of the time averaged times the instantaneous violation -disre-mixed = no -disre-fc = 1000 -disre-tau = 0 -; Output frequency for pair distances to energy file -nstdisreout = 100 -; Orientation restraints: No or Yes -orire = no -; Orientation restraints force constant and tau for time averaging -orire-fc = 0 -orire-tau = 0 -orire-fitgrp = -; Output frequency for trace(SD) and S to energy file -nstorireout = 100 - -; Free energy variables -free-energy = no -couple-moltype = -couple-lambda0 = vdw-q -couple-lambda1 = vdw-q -couple-intramol = no -init-lambda = -1 -init-lambda-state = -1 -delta-lambda = 0 -nstdhdl = 50 -fep-lambdas = -mass-lambdas = -coul-lambdas = -vdw-lambdas = -bonded-lambdas = -restraint-lambdas = -temperature-lambdas = -calc-lambda-neighbors = 1 -init-lambda-weights = -dhdl-print-energy = no -sc-alpha = 0 -sc-power = 1 -sc-r-power = 6 -sc-sigma = 0.3 -sc-coul = no -separate-dhdl-file = yes -dhdl-derivatives = yes -dh_hist_size = 0 -dh_hist_spacing = 0.1 - -; Non-equilibrium MD stuff -acc-grps = -accelerate = -freezegrps = -freezedim = -cos-acceleration = 0 -deform = - -; simulated tempering variables -simulated-tempering = no -simulated-tempering-scaling = geometric -sim-temp-low = 300 -sim-temp-high = 300 - -; Electric fields -; Format is number of terms (int) and for all terms an amplitude (real) -; and a phase angle (real) -E-x = -E-xt = -E-y = -E-yt = -E-z = -E-zt = - -; AdResS parameters -adress = no - -; User defined thingies -user1-grps = -user2-grps = -userint1 = 0 -userint2 = 0 -userint3 = 0 -userint4 = 0 -userreal1 = 0 -userreal2 = 0 -userreal3 = 0 -userreal4 = 0 diff --git a/mkconf/pulling/pull.00/index.ndx b/mkconf/pulling/pull.00/index.ndx deleted file mode 100644 index 683f8dc6..00000000 --- a/mkconf/pulling/pull.00/index.ndx +++ /dev/null @@ -1,54 +0,0 @@ -[ ACE ] -1 2 3 4 5 6 -[ NME ] -107 108 109 110 111 112 -[ System ] - 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 - 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 - 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 - 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 - 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 - 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 - 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 - 106 107 108 109 110 111 112 -[ Protein ] - 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 - 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 - 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 - 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 - 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 - 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 - 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 - 106 107 108 109 110 111 112 -[ Protein-H ] - 2 5 6 7 9 11 15 16 17 19 21 25 26 27 29 - 31 35 36 37 39 41 45 46 47 49 51 55 56 57 59 - 61 65 66 67 69 71 75 76 77 79 81 85 86 87 89 - 91 95 96 97 99 101 105 106 107 109 -[ C-alpha ] - 9 19 29 39 49 59 69 79 89 99 -[ Backbone ] - 5 7 9 15 17 19 25 27 29 35 37 39 45 47 49 - 55 57 59 65 67 69 75 77 79 85 87 89 95 97 99 - 105 107 -[ MainChain ] - 5 6 7 9 15 16 17 19 25 26 27 29 35 36 37 - 39 45 46 47 49 55 56 57 59 65 66 67 69 75 76 - 77 79 85 86 87 89 95 96 97 99 105 106 107 -[ MainChain+Cb ] - 5 6 7 9 11 15 16 17 19 21 25 26 27 29 31 - 35 36 37 39 41 45 46 47 49 51 55 56 57 59 61 - 65 66 67 69 71 75 76 77 79 81 85 86 87 89 91 - 95 96 97 99 101 105 106 107 -[ MainChain+H ] - 5 6 7 8 9 15 16 17 18 19 25 26 27 28 29 - 35 36 37 38 39 45 46 47 48 49 55 56 57 58 59 - 65 66 67 68 69 75 76 77 78 79 85 86 87 88 89 - 95 96 97 98 99 105 106 107 108 -[ SideChain ] - 1 2 3 4 10 11 12 13 14 20 21 22 23 24 30 - 31 32 33 34 40 41 42 43 44 50 51 52 53 54 60 - 61 62 63 64 70 71 72 73 74 80 81 82 83 84 90 - 91 92 93 94 100 101 102 103 104 109 110 111 112 -[ SideChain-H ] - 2 11 21 31 41 51 61 71 81 91 101 109 diff --git a/mkconf/pulling/pull.01/grompp.mdp b/mkconf/pulling/pull.01/grompp.mdp deleted file mode 100644 index e6eeeb6a..00000000 --- a/mkconf/pulling/pull.01/grompp.mdp +++ /dev/null @@ -1,177 +0,0 @@ -; -; File 'mdout.mdp' was generated -; By user: wanghan (1000) -; On host: han-x1 -; At date: Fri Sep 29 10:01:07 2017 -; -; Preprocessor information: use cpp syntax. -; e.g.: -I/home/joe/doe -I/home/mary/roe -include = -; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive) -define = - -; RUN CONTROL PARAMETERS -integrator = md -; Start time and timestep in ps -tinit = 0 -dt = 0.001 -nsteps = 50000 -; For exact run continuation or redoing part of a run -init-step = 0 -; Part index is updated automatically on checkpointing (keeps files separate) -simulation-part = 1 -; mode for center of mass motion removal -comm-mode = Linear -; number of steps for center of mass motion removal -nstcomm = 1000 -; group(s) for center of mass motion removal -comm-grps = - -; OUTPUT CONTROL OPTIONS -; Output frequency for coords (x), velocities (v) and forces (f) -nstxout = 0 -nstvout = 0 -nstfout = 0 -; Output frequency for energies to log file and energy file -nstlog = 0 -nstcalcenergy = 1000 -nstenergy = 1000 -; Output frequency and precision for .xtc file -nstxtcout = 1000 -xtc-precision = 1000 -; This selects the subset of atoms for the .xtc file. You can -; select multiple groups. By default all atoms will be written. -xtc-grps = -; Selection of energy groups -energygrps = - -; NEIGHBORSEARCHING PARAMETERS -; cut-off scheme (group: using charge groups, Verlet: particle based cut-offs) -cutoff-scheme = Verlet -; nblist update frequency -nstlist = 10 -; ns algorithm (simple or grid) -ns-type = Grid -; Periodic boundary conditions: xyz, no, xy -pbc = xyz -periodic-molecules = no -; Allowed energy drift due to the Verlet buffer in kJ/mol/ps per atom, -; a value of -1 means: use rlist -verlet-buffer-drift = -1 -; nblist cut-off -rlist = 1 - -; OPTIONS FOR ELECTROSTATICS AND VDW -; Method for doing electrostatics -coulombtype = pme -rcoulomb = 0.9 -; Relative dielectric constant for the medium and the reaction field -epsilon-r = 1 -epsilon-rf = 0 -; Method for doing Van der Waals -vdw-type = Cut-off -vdw-modifier = Potential-shift-Verlet -; cut-off lengths -rvdw = 0.9 -; Apply long range dispersion corrections for Energy and Pressure -DispCorr = EnerPres -; Extension of the potential lookup tables beyond the cut-off -table-extension = 1 -; Separate tables between energy group pairs -energygrp-table = -; Spacing for the PME/PPPM FFT grid -fourierspacing = 0.12 -; FFT grid size, when a value is 0 fourierspacing will be used -fourier-nx = 0 -fourier-ny = 0 -fourier-nz = 0 -; EWALD/PME/PPPM parameters -pme-order = 4 -ewald-rtol = 1e-05 -ewald-geometry = 3d -epsilon-surface = 0 -optimize-fft = no - -; OPTIONS FOR WEAK COUPLING ALGORITHMS -; Temperature coupling -tcoupl = v-rescale -nsttcouple = -1 -nh-chain-length = 10 -print-nose-hoover-chain-variables = no -; Groups to couple separately -tc-grps = system -; Time constant (ps) and reference temperature (K) -tau-t = 0.2 -ref-t = 300 -; pressure coupling -pcoupl = no -pcoupltype = Isotropic -nstpcouple = -1 -; Time constant (ps), compressibility (1/bar) and reference P (bar) -tau-p = 1.0 -compressibility = 4.5e-5 -ref-p = 1.0 -; Scaling of reference coordinates, No, All or COM -refcoord-scaling = No - -; GENERATE VELOCITIES FOR STARTUP RUN -gen-vel = yes -gen-temp = 300 -gen-seed = 173529 - -; OPTIONS FOR BONDS -constraints = h-bonds -; Type of constraint algorithm -constraint-algorithm = Lincs -; Do not constrain the start configuration -continuation = no -; Use successive overrelaxation to reduce the number of shake iterations -Shake-SOR = no -; Relative tolerance of shake -shake-tol = 0.0001 -; Highest order in the expansion of the constraint coupling matrix -lincs-order = 4 -; Number of iterations in the final step of LINCS. 1 is fine for -; normal simulations, but use 2 to conserve energy in NVE runs. -; For energy minimization with constraints it should be 4 to 8. -lincs-iter = 1 -; Lincs will write a warning to the stderr if in one step a bond -; rotates over more degrees than -lincs-warnangle = 30 -; Convert harmonic bonds to morse potentials -morse = no - -; ENERGY GROUP EXCLUSIONS -; Pairs of energy groups for which all non-bonded interactions are excluded -energygrp-excl = - -; WALLS -; Number of walls, type, atom types, densities and box-z scale factor for Ewald -nwall = 0 -wall-type = 9-3 -wall-r-linpot = -1 -wall-atomtype = -wall-density = -wall-ewald-zfac = 3 - -; COM PULLING -; Pull type: no, umbrella, constraint or constant-force -pull = no - -; ENFORCED ROTATION -; Enforced rotation: No or Yes -rotation = no - -; User defined thingies -user1-grps = -user2-grps = -userint1 = 0 -userint2 = 0 -userint3 = 0 -userint4 = 0 -userreal1 = 0 -userreal2 = 0 -userreal3 = 0 - -; VARIOUS PREPROCESSING OPTIONS -userreal4 = 0 diff --git a/mkconf/pulling/pull.02/grompp.mdp b/mkconf/pulling/pull.02/grompp.mdp deleted file mode 100644 index e6eeeb6a..00000000 --- a/mkconf/pulling/pull.02/grompp.mdp +++ /dev/null @@ -1,177 +0,0 @@ -; -; File 'mdout.mdp' was generated -; By user: wanghan (1000) -; On host: han-x1 -; At date: Fri Sep 29 10:01:07 2017 -; -; Preprocessor information: use cpp syntax. -; e.g.: -I/home/joe/doe -I/home/mary/roe -include = -; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive) -define = - -; RUN CONTROL PARAMETERS -integrator = md -; Start time and timestep in ps -tinit = 0 -dt = 0.001 -nsteps = 50000 -; For exact run continuation or redoing part of a run -init-step = 0 -; Part index is updated automatically on checkpointing (keeps files separate) -simulation-part = 1 -; mode for center of mass motion removal -comm-mode = Linear -; number of steps for center of mass motion removal -nstcomm = 1000 -; group(s) for center of mass motion removal -comm-grps = - -; OUTPUT CONTROL OPTIONS -; Output frequency for coords (x), velocities (v) and forces (f) -nstxout = 0 -nstvout = 0 -nstfout = 0 -; Output frequency for energies to log file and energy file -nstlog = 0 -nstcalcenergy = 1000 -nstenergy = 1000 -; Output frequency and precision for .xtc file -nstxtcout = 1000 -xtc-precision = 1000 -; This selects the subset of atoms for the .xtc file. You can -; select multiple groups. By default all atoms will be written. -xtc-grps = -; Selection of energy groups -energygrps = - -; NEIGHBORSEARCHING PARAMETERS -; cut-off scheme (group: using charge groups, Verlet: particle based cut-offs) -cutoff-scheme = Verlet -; nblist update frequency -nstlist = 10 -; ns algorithm (simple or grid) -ns-type = Grid -; Periodic boundary conditions: xyz, no, xy -pbc = xyz -periodic-molecules = no -; Allowed energy drift due to the Verlet buffer in kJ/mol/ps per atom, -; a value of -1 means: use rlist -verlet-buffer-drift = -1 -; nblist cut-off -rlist = 1 - -; OPTIONS FOR ELECTROSTATICS AND VDW -; Method for doing electrostatics -coulombtype = pme -rcoulomb = 0.9 -; Relative dielectric constant for the medium and the reaction field -epsilon-r = 1 -epsilon-rf = 0 -; Method for doing Van der Waals -vdw-type = Cut-off -vdw-modifier = Potential-shift-Verlet -; cut-off lengths -rvdw = 0.9 -; Apply long range dispersion corrections for Energy and Pressure -DispCorr = EnerPres -; Extension of the potential lookup tables beyond the cut-off -table-extension = 1 -; Separate tables between energy group pairs -energygrp-table = -; Spacing for the PME/PPPM FFT grid -fourierspacing = 0.12 -; FFT grid size, when a value is 0 fourierspacing will be used -fourier-nx = 0 -fourier-ny = 0 -fourier-nz = 0 -; EWALD/PME/PPPM parameters -pme-order = 4 -ewald-rtol = 1e-05 -ewald-geometry = 3d -epsilon-surface = 0 -optimize-fft = no - -; OPTIONS FOR WEAK COUPLING ALGORITHMS -; Temperature coupling -tcoupl = v-rescale -nsttcouple = -1 -nh-chain-length = 10 -print-nose-hoover-chain-variables = no -; Groups to couple separately -tc-grps = system -; Time constant (ps) and reference temperature (K) -tau-t = 0.2 -ref-t = 300 -; pressure coupling -pcoupl = no -pcoupltype = Isotropic -nstpcouple = -1 -; Time constant (ps), compressibility (1/bar) and reference P (bar) -tau-p = 1.0 -compressibility = 4.5e-5 -ref-p = 1.0 -; Scaling of reference coordinates, No, All or COM -refcoord-scaling = No - -; GENERATE VELOCITIES FOR STARTUP RUN -gen-vel = yes -gen-temp = 300 -gen-seed = 173529 - -; OPTIONS FOR BONDS -constraints = h-bonds -; Type of constraint algorithm -constraint-algorithm = Lincs -; Do not constrain the start configuration -continuation = no -; Use successive overrelaxation to reduce the number of shake iterations -Shake-SOR = no -; Relative tolerance of shake -shake-tol = 0.0001 -; Highest order in the expansion of the constraint coupling matrix -lincs-order = 4 -; Number of iterations in the final step of LINCS. 1 is fine for -; normal simulations, but use 2 to conserve energy in NVE runs. -; For energy minimization with constraints it should be 4 to 8. -lincs-iter = 1 -; Lincs will write a warning to the stderr if in one step a bond -; rotates over more degrees than -lincs-warnangle = 30 -; Convert harmonic bonds to morse potentials -morse = no - -; ENERGY GROUP EXCLUSIONS -; Pairs of energy groups for which all non-bonded interactions are excluded -energygrp-excl = - -; WALLS -; Number of walls, type, atom types, densities and box-z scale factor for Ewald -nwall = 0 -wall-type = 9-3 -wall-r-linpot = -1 -wall-atomtype = -wall-density = -wall-ewald-zfac = 3 - -; COM PULLING -; Pull type: no, umbrella, constraint or constant-force -pull = no - -; ENFORCED ROTATION -; Enforced rotation: No or Yes -rotation = no - -; User defined thingies -user1-grps = -user2-grps = -userint1 = 0 -userint2 = 0 -userint3 = 0 -userint4 = 0 -userreal1 = 0 -userreal2 = 0 -userreal3 = 0 - -; VARIOUS PREPROCESSING OPTIONS -userreal4 = 0 diff --git a/mkconf/pulling/pull.03.check/grompp.mdp b/mkconf/pulling/pull.03.check/grompp.mdp deleted file mode 100644 index dcde9da3..00000000 --- a/mkconf/pulling/pull.03.check/grompp.mdp +++ /dev/null @@ -1,177 +0,0 @@ -; -; File 'mdout.mdp' was generated -; By user: wanghan (1000) -; On host: han-x1 -; At date: Fri Sep 29 10:01:07 2017 -; -; Preprocessor information: use cpp syntax. -; e.g.: -I/home/joe/doe -I/home/mary/roe -include = -; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive) -define = - -; RUN CONTROL PARAMETERS -integrator = md -; Start time and timestep in ps -tinit = 0 -dt = 0.001 -nsteps = 100 -; For exact run continuation or redoing part of a run -init-step = 0 -; Part index is updated automatically on checkpointing (keeps files separate) -simulation-part = 1 -; mode for center of mass motion removal -comm-mode = Linear -; number of steps for center of mass motion removal -nstcomm = 1000 -; group(s) for center of mass motion removal -comm-grps = - -; OUTPUT CONTROL OPTIONS -; Output frequency for coords (x), velocities (v) and forces (f) -nstxout = 0 -nstvout = 0 -nstfout = 0 -; Output frequency for energies to log file and energy file -nstlog = 0 -nstcalcenergy = 1000 -nstenergy = 1000 -; Output frequency and precision for .xtc file -nstxtcout = 1000 -xtc-precision = 1000 -; This selects the subset of atoms for the .xtc file. You can -; select multiple groups. By default all atoms will be written. -xtc-grps = -; Selection of energy groups -energygrps = - -; NEIGHBORSEARCHING PARAMETERS -; cut-off scheme (group: using charge groups, Verlet: particle based cut-offs) -cutoff-scheme = Verlet -; nblist update frequency -nstlist = 10 -; ns algorithm (simple or grid) -ns-type = Grid -; Periodic boundary conditions: xyz, no, xy -pbc = xyz -periodic-molecules = no -; Allowed energy drift due to the Verlet buffer in kJ/mol/ps per atom, -; a value of -1 means: use rlist -verlet-buffer-drift = -1 -; nblist cut-off -rlist = 1 - -; OPTIONS FOR ELECTROSTATICS AND VDW -; Method for doing electrostatics -coulombtype = pme -rcoulomb = 0.9 -; Relative dielectric constant for the medium and the reaction field -epsilon-r = 1 -epsilon-rf = 0 -; Method for doing Van der Waals -vdw-type = Cut-off -vdw-modifier = Potential-shift-Verlet -; cut-off lengths -rvdw = 0.9 -; Apply long range dispersion corrections for Energy and Pressure -DispCorr = EnerPres -; Extension of the potential lookup tables beyond the cut-off -table-extension = 1 -; Separate tables between energy group pairs -energygrp-table = -; Spacing for the PME/PPPM FFT grid -fourierspacing = 0.12 -; FFT grid size, when a value is 0 fourierspacing will be used -fourier-nx = 0 -fourier-ny = 0 -fourier-nz = 0 -; EWALD/PME/PPPM parameters -pme-order = 4 -ewald-rtol = 1e-05 -ewald-geometry = 3d -epsilon-surface = 0 -optimize-fft = no - -; OPTIONS FOR WEAK COUPLING ALGORITHMS -; Temperature coupling -tcoupl = v-rescale -nsttcouple = -1 -nh-chain-length = 10 -print-nose-hoover-chain-variables = no -; Groups to couple separately -tc-grps = system -; Time constant (ps) and reference temperature (K) -tau-t = 0.2 -ref-t = 300 -; pressure coupling -pcoupl = no -pcoupltype = Isotropic -nstpcouple = -1 -; Time constant (ps), compressibility (1/bar) and reference P (bar) -tau-p = 1.0 -compressibility = 4.5e-5 -ref-p = 1.0 -; Scaling of reference coordinates, No, All or COM -refcoord-scaling = No - -; GENERATE VELOCITIES FOR STARTUP RUN -gen-vel = yes -gen-temp = 300 -gen-seed = 173529 - -; OPTIONS FOR BONDS -constraints = h-bonds -; Type of constraint algorithm -constraint-algorithm = Lincs -; Do not constrain the start configuration -continuation = no -; Use successive overrelaxation to reduce the number of shake iterations -Shake-SOR = no -; Relative tolerance of shake -shake-tol = 0.0001 -; Highest order in the expansion of the constraint coupling matrix -lincs-order = 4 -; Number of iterations in the final step of LINCS. 1 is fine for -; normal simulations, but use 2 to conserve energy in NVE runs. -; For energy minimization with constraints it should be 4 to 8. -lincs-iter = 1 -; Lincs will write a warning to the stderr if in one step a bond -; rotates over more degrees than -lincs-warnangle = 30 -; Convert harmonic bonds to morse potentials -morse = no - -; ENERGY GROUP EXCLUSIONS -; Pairs of energy groups for which all non-bonded interactions are excluded -energygrp-excl = - -; WALLS -; Number of walls, type, atom types, densities and box-z scale factor for Ewald -nwall = 0 -wall-type = 9-3 -wall-r-linpot = -1 -wall-atomtype = -wall-density = -wall-ewald-zfac = 3 - -; COM PULLING -; Pull type: no, umbrella, constraint or constant-force -pull = no - -; ENFORCED ROTATION -; Enforced rotation: No or Yes -rotation = no - -; User defined thingies -user1-grps = -user2-grps = -userint1 = 0 -userint2 = 0 -userint3 = 0 -userint4 = 0 -userreal1 = 0 -userreal2 = 0 -userreal3 = 0 - -; VARIOUS PREPROCESSING OPTIONS -userreal4 = 0 diff --git a/mkconf/pulling/pull.03.check/plm.dat b/mkconf/pulling/pull.03.check/plm.dat deleted file mode 100644 index fff8f15c..00000000 --- a/mkconf/pulling/pull.03.check/plm.dat +++ /dev/null @@ -1,2 +0,0 @@ - -2.028609 1.726874 -0.072783 0.040207 -2.101343 2.148213 0.607151 -1.594926 0.099339 0.227626 -2.399826 1.985909 -1.880919 0.475758 0.074496 0.061965 -2.173129 2.049718 -2.608422 2.644409 -0.201934 0.169135 -2.173535 2.092414 -1.331242 2.054191 -0.028826 0.053866 -2.075778 2.059336 -2.909194 2.878096 -0.168581 0.013823 -2.208379 2.117369 -1.348727 1.332100 -0.006430 -0.281106 -2.151788 2.119202 -2.416791 3.079905 -0.179692 -0.004668 -2.147126 2.101987 -2.181644 1.604465 -0.243570 0.040878 -2.141694 2.067542 -2.664651 0.798616 0.075810 -0.169285 -2.033063 1.967613 - -1.984752 1.546976 0.076642 0.065956 -2.161157 2.167396 0.867863 -1.559913 0.052758 0.101101 -2.292791 1.930151 -1.826896 0.092107 0.057883 -0.203847 -2.057487 2.100469 -2.232012 2.632094 0.051567 -0.038253 -2.293764 2.008707 -1.279122 2.127926 -0.228257 -0.063620 -2.114723 2.143109 -2.721082 2.726012 0.007195 -0.118773 -2.087597 1.993133 -1.215626 1.459586 -0.326139 0.042327 -2.091234 2.017680 -2.650139 2.979332 -0.211550 0.137449 -2.228644 2.017445 -2.250642 1.119099 0.204058 -0.068649 -2.002823 2.016325 -2.507734 0.802715 0.253005 -0.073255 -2.119424 2.086891 diff --git a/mkconf/pulling/pull.03.check/plm.reshape.dat b/mkconf/pulling/pull.03.check/plm.reshape.dat deleted file mode 100644 index 86f4ea8f..00000000 --- a/mkconf/pulling/pull.03.check/plm.reshape.dat +++ /dev/null @@ -1,10 +0,0 @@ --2.028608999999999885e+00 1.726874000000000020e+00 -7.278300000000000047e-02 4.020699999999999968e-02 -2.101342999999999961e+00 2.148213000000000150e+00 -6.071509999999999962e-01 -1.594926000000000066e+00 9.933899999999999675e-02 2.276259999999999950e-01 -2.399826000000000015e+00 1.985908999999999924e+00 --1.880919000000000008e+00 4.757580000000000142e-01 7.449600000000000666e-02 6.196499999999999925e-02 -2.173128999999999866e+00 2.049717999999999929e+00 --2.608422000000000018e+00 2.644409000000000010e+00 -2.019340000000000024e-01 1.691350000000000076e-01 -2.173535000000000217e+00 2.092414000000000218e+00 --1.331242000000000036e+00 2.054190999999999878e+00 -2.882600000000000093e-02 5.386599999999999722e-02 -2.075778000000000123e+00 2.059336000000000055e+00 --2.909193999999999836e+00 2.878096000000000210e+00 -1.685810000000000086e-01 1.382300000000000022e-02 -2.208378999999999870e+00 2.117369000000000057e+00 --1.348727000000000009e+00 1.332100000000000062e+00 -6.429999999999999952e-03 -2.811060000000000225e-01 -2.151787999999999812e+00 2.119202000000000030e+00 --2.416790999999999912e+00 3.079905000000000115e+00 -1.796919999999999906e-01 -4.668000000000000274e-03 -2.147126000000000090e+00 2.101986999999999828e+00 --2.181643999999999917e+00 1.604465000000000030e+00 -2.435700000000000087e-01 4.087799999999999767e-02 -2.141694000000000209e+00 2.067541999999999991e+00 --2.664651000000000103e+00 7.986159999999999926e-01 7.581000000000000238e-02 -1.692849999999999910e-01 -2.033062999999999843e+00 1.967613000000000056e+00 diff --git a/mkconf/pulling/pull.03.check/plumed.dat b/mkconf/pulling/pull.03.check/plumed.dat deleted file mode 100644 index 33d15fe8..00000000 --- a/mkconf/pulling/pull.03.check/plumed.dat +++ /dev/null @@ -1,63 +0,0 @@ -# number of alpha carbon(s): 10 -00-00: TORSION ATOMS=5,7,9,15 -00-01: TORSION ATOMS=7,9,15,17 -00-02: TORSION ATOMS=6,5,7,9 -00-03: TORSION ATOMS=9,15,17,18 -00-04: TORSION ATOMS=7,9,15,11 -00-05: TORSION ATOMS=7,9,15,10 -01-00: TORSION ATOMS=15,17,19,25 -01-01: TORSION ATOMS=17,19,25,27 -01-02: TORSION ATOMS=16,15,17,19 -01-03: TORSION ATOMS=19,25,27,28 -01-04: TORSION ATOMS=17,19,25,21 -01-05: TORSION ATOMS=17,19,25,20 -02-00: TORSION ATOMS=25,27,29,35 -02-01: TORSION ATOMS=27,29,35,37 -02-02: TORSION ATOMS=26,25,27,29 -02-03: TORSION ATOMS=29,35,37,38 -02-04: TORSION ATOMS=27,29,35,31 -02-05: TORSION ATOMS=27,29,35,30 -03-00: TORSION ATOMS=35,37,39,45 -03-01: TORSION ATOMS=37,39,45,47 -03-02: TORSION ATOMS=36,35,37,39 -03-03: TORSION ATOMS=39,45,47,48 -03-04: TORSION ATOMS=37,39,45,41 -03-05: TORSION ATOMS=37,39,45,40 -04-00: TORSION ATOMS=45,47,49,55 -04-01: TORSION ATOMS=47,49,55,57 -04-02: TORSION ATOMS=46,45,47,49 -04-03: TORSION ATOMS=49,55,57,58 -04-04: TORSION ATOMS=47,49,55,51 -04-05: TORSION ATOMS=47,49,55,50 -05-00: TORSION ATOMS=55,57,59,65 -05-01: TORSION ATOMS=57,59,65,67 -05-02: TORSION ATOMS=56,55,57,59 -05-03: TORSION ATOMS=59,65,67,68 -05-04: TORSION ATOMS=57,59,65,61 -05-05: TORSION ATOMS=57,59,65,60 -06-00: TORSION ATOMS=65,67,69,75 -06-01: TORSION ATOMS=67,69,75,77 -06-02: TORSION ATOMS=66,65,67,69 -06-03: TORSION ATOMS=69,75,77,78 -06-04: TORSION ATOMS=67,69,75,71 -06-05: TORSION ATOMS=67,69,75,70 -07-00: TORSION ATOMS=75,77,79,85 -07-01: TORSION ATOMS=77,79,85,87 -07-02: TORSION ATOMS=76,75,77,79 -07-03: TORSION ATOMS=79,85,87,88 -07-04: TORSION ATOMS=77,79,85,81 -07-05: TORSION ATOMS=77,79,85,80 -08-00: TORSION ATOMS=85,87,89,95 -08-01: TORSION ATOMS=87,89,95,97 -08-02: TORSION ATOMS=86,85,87,89 -08-03: TORSION ATOMS=89,95,97,98 -08-04: TORSION ATOMS=87,89,95,91 -08-05: TORSION ATOMS=87,89,95,90 -09-00: TORSION ATOMS=95,97,99,105 -09-01: TORSION ATOMS=97,99,105,107 -09-02: TORSION ATOMS=96,95,97,99 -09-03: TORSION ATOMS=99,105,107,108 -09-04: TORSION ATOMS=97,99,105,101 -09-05: TORSION ATOMS=97,99,105,100 - -PRINT STRIDE=100 ARG=00-00,00-01,00-02,00-03,00-04,00-05,01-00,01-01,01-02,01-03,01-04,01-05,02-00,02-01,02-02,02-03,02-04,02-05,03-00,03-01,03-02,03-03,03-04,03-05,04-00,04-01,04-02,04-03,04-04,04-05,05-00,05-01,05-02,05-03,05-04,05-05,06-00,06-01,06-02,06-03,06-04,06-05,07-00,07-01,07-02,07-03,07-04,07-05,08-00,08-01,08-02,08-03,08-04,08-05,09-00,09-01,09-02,09-03,09-04,09-05 FILE=plm.out diff --git a/mkconf/pulling/pull.04.prod/grompp.mdp b/mkconf/pulling/pull.04.prod/grompp.mdp deleted file mode 100644 index af005b7e..00000000 --- a/mkconf/pulling/pull.04.prod/grompp.mdp +++ /dev/null @@ -1,177 +0,0 @@ -; -; File 'mdout.mdp' was generated -; By user: wanghan (1000) -; On host: han-x1 -; At date: Fri Sep 29 10:01:07 2017 -; -; Preprocessor information: use cpp syntax. -; e.g.: -I/home/joe/doe -I/home/mary/roe -include = -; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive) -define = - -; RUN CONTROL PARAMETERS -integrator = md -; Start time and timestep in ps -tinit = 0 -dt = 0.002 -nsteps = 100000 -; For exact run continuation or redoing part of a run -init-step = 0 -; Part index is updated automatically on checkpointing (keeps files separate) -simulation-part = 1 -; mode for center of mass motion removal -comm-mode = Linear -; number of steps for center of mass motion removal -nstcomm = 1000 -; group(s) for center of mass motion removal -comm-grps = - -; OUTPUT CONTROL OPTIONS -; Output frequency for coords (x), velocities (v) and forces (f) -nstxout = 1000 -nstvout = 1000 -nstfout = 1000 -; Output frequency for energies to log file and energy file -nstlog = 0 -nstcalcenergy = 1000 -nstenergy = 1000 -; Output frequency and precision for .xtc file -nstxtcout = 1000 -xtc-precision = 1000 -; This selects the subset of atoms for the .xtc file. You can -; select multiple groups. By default all atoms will be written. -xtc-grps = -; Selection of energy groups -energygrps = - -; NEIGHBORSEARCHING PARAMETERS -; cut-off scheme (group: using charge groups, Verlet: particle based cut-offs) -cutoff-scheme = Verlet -; nblist update frequency -nstlist = 10 -; ns algorithm (simple or grid) -ns-type = Grid -; Periodic boundary conditions: xyz, no, xy -pbc = xyz -periodic-molecules = no -; Allowed energy drift due to the Verlet buffer in kJ/mol/ps per atom, -; a value of -1 means: use rlist -verlet-buffer-drift = -1 -; nblist cut-off -rlist = 1 - -; OPTIONS FOR ELECTROSTATICS AND VDW -; Method for doing electrostatics -coulombtype = pme -rcoulomb = 0.9 -; Relative dielectric constant for the medium and the reaction field -epsilon-r = 1 -epsilon-rf = 0 -; Method for doing Van der Waals -vdw-type = Cut-off -vdw-modifier = Potential-shift-Verlet -; cut-off lengths -rvdw = 0.9 -; Apply long range dispersion corrections for Energy and Pressure -DispCorr = EnerPres -; Extension of the potential lookup tables beyond the cut-off -table-extension = 1 -; Separate tables between energy group pairs -energygrp-table = -; Spacing for the PME/PPPM FFT grid -fourierspacing = 0.12 -; FFT grid size, when a value is 0 fourierspacing will be used -fourier-nx = 0 -fourier-ny = 0 -fourier-nz = 0 -; EWALD/PME/PPPM parameters -pme-order = 4 -ewald-rtol = 1e-05 -ewald-geometry = 3d -epsilon-surface = 0 -optimize-fft = no - -; OPTIONS FOR WEAK COUPLING ALGORITHMS -; Temperature coupling -tcoupl = v-rescale -nsttcouple = -1 -nh-chain-length = 10 -print-nose-hoover-chain-variables = no -; Groups to couple separately -tc-grps = system -; Time constant (ps) and reference temperature (K) -tau-t = 0.2 -ref-t = 300 -; pressure coupling -pcoupl = no -pcoupltype = Isotropic -nstpcouple = -1 -; Time constant (ps), compressibility (1/bar) and reference P (bar) -tau-p = 1.0 -compressibility = 4.5e-5 -ref-p = 1.0 -; Scaling of reference coordinates, No, All or COM -refcoord-scaling = No - -; GENERATE VELOCITIES FOR STARTUP RUN -gen-vel = yes -gen-temp = 300 -gen-seed = 173529 - -; OPTIONS FOR BONDS -constraints = h-bonds -; Type of constraint algorithm -constraint-algorithm = Lincs -; Do not constrain the start configuration -continuation = no -; Use successive overrelaxation to reduce the number of shake iterations -Shake-SOR = no -; Relative tolerance of shake -shake-tol = 0.0001 -; Highest order in the expansion of the constraint coupling matrix -lincs-order = 4 -; Number of iterations in the final step of LINCS. 1 is fine for -; normal simulations, but use 2 to conserve energy in NVE runs. -; For energy minimization with constraints it should be 4 to 8. -lincs-iter = 1 -; Lincs will write a warning to the stderr if in one step a bond -; rotates over more degrees than -lincs-warnangle = 30 -; Convert harmonic bonds to morse potentials -morse = no - -; ENERGY GROUP EXCLUSIONS -; Pairs of energy groups for which all non-bonded interactions are excluded -energygrp-excl = - -; WALLS -; Number of walls, type, atom types, densities and box-z scale factor for Ewald -nwall = 0 -wall-type = 9-3 -wall-r-linpot = -1 -wall-atomtype = -wall-density = -wall-ewald-zfac = 3 - -; COM PULLING -; Pull type: no, umbrella, constraint or constant-force -pull = no - -; ENFORCED ROTATION -; Enforced rotation: No or Yes -rotation = no - -; User defined thingies -user1-grps = -user2-grps = -userint1 = 0 -userint2 = 0 -userint3 = 0 -userint4 = 0 -userreal1 = 0 -userreal2 = 0 -userreal3 = 0 - -; VARIOUS PREPROCESSING OPTIONS -userreal4 = 0 diff --git a/mkconf/template/equi.mol.mdp b/mkconf/template/equi.mol.mdp deleted file mode 100644 index 990b3a1c..00000000 --- a/mkconf/template/equi.mol.mdp +++ /dev/null @@ -1,343 +0,0 @@ -; -; File 'mdout.mdp' was generated -; By user: wanghan (1000) -; On host: han-x1 -; At date: Thu Sep 28 22:40:07 2017 -; - -; VARIOUS PREPROCESSING OPTIONS -; Preprocessor information: use cpp syntax. -; e.g.: -I/home/joe/doe -I/home/mary/roe -include = -; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive) -define = - -; RUN CONTROL PARAMETERS -integrator = cg -; Start time and timestep in ps -tinit = 0 -dt = 0.001 -nsteps = 10000 -; For exact run continuation or redoing part of a run -init-step = 0 -; Part index is updated automatically on checkpointing (keeps files separate) -simulation-part = 1 -; mode for center of mass motion removal -comm-mode = Linear -; number of steps for center of mass motion removal -nstcomm = 100 -; group(s) for center of mass motion removal -comm-grps = - -; LANGEVIN DYNAMICS OPTIONS -; Friction coefficient (amu/ps) and random seed -bd-fric = 0 -ld-seed = 1993 - -; ENERGY MINIMIZATION OPTIONS -; Force tolerance and initial step-size -emtol = 10 -emstep = 1e-4 -; Max number of iterations in relax-shells -niter = 20 -; Step size (ps^2) for minimization of flexible constraints -fcstep = 0 -; Frequency of steepest descents steps when doing CG -nstcgsteep = 1000 -nbfgscorr = 10 - -; TEST PARTICLE INSERTION OPTIONS -rtpi = 0.05 - -; OUTPUT CONTROL OPTIONS -; Output frequency for coords (x), velocities (v) and forces (f) -nstxout = 0 -nstvout = 0 -nstfout = 0 -; Output frequency for energies to log file and energy file -nstlog = 1000 -nstcalcenergy = 100 -nstenergy = 1000 -; Output frequency and precision for .xtc file -nstxtcout = 1000 -xtc-precision = 1000 -; This selects the subset of atoms for the .xtc file. You can -; select multiple groups. By default all atoms will be written. -xtc-grps = -; Selection of energy groups -energygrps = - -; NEIGHBORSEARCHING PARAMETERS -; cut-off scheme (group: using charge groups, Verlet: particle based cut-offs) -cutoff-scheme = Group -; nblist update frequency -nstlist = 10 -; ns algorithm (simple or grid) -ns-type = Grid -; Periodic boundary conditions: xyz, no, xy -pbc = xyz -periodic-molecules = no -; Allowed energy drift due to the Verlet buffer in kJ/mol/ps per atom, -; a value of -1 means: use rlist -verlet-buffer-drift = 0.005 -; nblist cut-off -rlist = 1 -; long-range cut-off for switched potentials -rlistlong = -1 -nstcalclr = -1 - -; OPTIONS FOR ELECTROSTATICS AND VDW -; Method for doing electrostatics -coulombtype = Cut-off -coulomb-modifier = Potential-shift-Verlet -rcoulomb-switch = 0 -rcoulomb = 1 -; Relative dielectric constant for the medium and the reaction field -epsilon-r = 1 -epsilon-rf = 0 -; Method for doing Van der Waals -vdw-type = Cut-off -vdw-modifier = Potential-shift-Verlet -; cut-off lengths -rvdw-switch = 0 -rvdw = 1 -; Apply long range dispersion corrections for Energy and Pressure -DispCorr = No -; Extension of the potential lookup tables beyond the cut-off -table-extension = 1 -; Separate tables between energy group pairs -energygrp-table = -; Spacing for the PME/PPPM FFT grid -fourierspacing = 0.12 -; FFT grid size, when a value is 0 fourierspacing will be used -fourier-nx = 0 -fourier-ny = 0 -fourier-nz = 0 -; EWALD/PME/PPPM parameters -pme-order = 4 -ewald-rtol = 1e-05 -ewald-geometry = 3d -epsilon-surface = 0 -optimize-fft = no - -; IMPLICIT SOLVENT ALGORITHM -implicit-solvent = No - -; GENERALIZED BORN ELECTROSTATICS -; Algorithm for calculating Born radii -gb-algorithm = Still -; Frequency of calculating the Born radii inside rlist -nstgbradii = 1 -; Cutoff for Born radii calculation; the contribution from atoms -; between rlist and rgbradii is updated every nstlist steps -rgbradii = 1 -; Dielectric coefficient of the implicit solvent -gb-epsilon-solvent = 80 -; Salt concentration in M for Generalized Born models -gb-saltconc = 0 -; Scaling factors used in the OBC GB model. Default values are OBC(II) -gb-obc-alpha = 1 -gb-obc-beta = 0.8 -gb-obc-gamma = 4.85 -gb-dielectric-offset = 0.009 -sa-algorithm = Ace-approximation -; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA -; The value -1 will set default value for Still/HCT/OBC GB-models. -sa-surface-tension = -1 - -; OPTIONS FOR WEAK COUPLING ALGORITHMS -; Temperature coupling -tcoupl = No -nsttcouple = -1 -nh-chain-length = 10 -print-nose-hoover-chain-variables = no -; Groups to couple separately -tc-grps = -; Time constant (ps) and reference temperature (K) -tau-t = -ref-t = -; pressure coupling -pcoupl = No -pcoupltype = Isotropic -nstpcouple = -1 -; Time constant (ps), compressibility (1/bar) and reference P (bar) -tau-p = 1 -compressibility = -ref-p = -; Scaling of reference coordinates, No, All or COM -refcoord-scaling = No - -; OPTIONS FOR QMMM calculations -QMMM = no -; Groups treated Quantum Mechanically -QMMM-grps = -; QM method -QMmethod = -; QMMM scheme -QMMMscheme = normal -; QM basisset -QMbasis = -; QM charge -QMcharge = -; QM multiplicity -QMmult = -; Surface Hopping -SH = -; CAS space options -CASorbitals = -CASelectrons = -SAon = -SAoff = -SAsteps = -; Scale factor for MM charges -MMChargeScaleFactor = 1 -; Optimization of QM subsystem -bOPT = -bTS = - -; SIMULATED ANNEALING -; Type of annealing for each temperature group (no/single/periodic) -annealing = -; Number of time points to use for specifying annealing in each group -annealing-npoints = -; List of times at the annealing points for each group -annealing-time = -; Temp. at each annealing point, for each group. -annealing-temp = - -; GENERATE VELOCITIES FOR STARTUP RUN -gen-vel = no -gen-temp = 300 -gen-seed = 173529 - -; OPTIONS FOR BONDS -constraints = none -; Type of constraint algorithm -constraint-algorithm = Lincs -; Do not constrain the start configuration -continuation = no -; Use successive overrelaxation to reduce the number of shake iterations -Shake-SOR = no -; Relative tolerance of shake -shake-tol = 0.0001 -; Highest order in the expansion of the constraint coupling matrix -lincs-order = 4 -; Number of iterations in the final step of LINCS. 1 is fine for -; normal simulations, but use 2 to conserve energy in NVE runs. -; For energy minimization with constraints it should be 4 to 8. -lincs-iter = 1 -; Lincs will write a warning to the stderr if in one step a bond -; rotates over more degrees than -lincs-warnangle = 30 -; Convert harmonic bonds to morse potentials -morse = no - -; ENERGY GROUP EXCLUSIONS -; Pairs of energy groups for which all non-bonded interactions are excluded -energygrp-excl = - -; WALLS -; Number of walls, type, atom types, densities and box-z scale factor for Ewald -nwall = 0 -wall-type = 9-3 -wall-r-linpot = -1 -wall-atomtype = -wall-density = -wall-ewald-zfac = 3 - -; COM PULLING -; Pull type: no, umbrella, constraint or constant-force -pull = no - -; ENFORCED ROTATION -; Enforced rotation: No or Yes -rotation = no - -; NMR refinement stuff -; Distance restraints type: No, Simple or Ensemble -disre = No -; Force weighting of pairs in one distance restraint: Conservative or Equal -disre-weighting = Conservative -; Use sqrt of the time averaged times the instantaneous violation -disre-mixed = no -disre-fc = 1000 -disre-tau = 0 -; Output frequency for pair distances to energy file -nstdisreout = 100 -; Orientation restraints: No or Yes -orire = no -; Orientation restraints force constant and tau for time averaging -orire-fc = 0 -orire-tau = 0 -orire-fitgrp = -; Output frequency for trace(SD) and S to energy file -nstorireout = 100 - -; Free energy variables -free-energy = no -couple-moltype = -couple-lambda0 = vdw-q -couple-lambda1 = vdw-q -couple-intramol = no -init-lambda = -1 -init-lambda-state = -1 -delta-lambda = 0 -nstdhdl = 50 -fep-lambdas = -mass-lambdas = -coul-lambdas = -vdw-lambdas = -bonded-lambdas = -restraint-lambdas = -temperature-lambdas = -calc-lambda-neighbors = 1 -init-lambda-weights = -dhdl-print-energy = no -sc-alpha = 0 -sc-power = 1 -sc-r-power = 6 -sc-sigma = 0.3 -sc-coul = no -separate-dhdl-file = yes -dhdl-derivatives = yes -dh_hist_size = 0 -dh_hist_spacing = 0.1 - -; Non-equilibrium MD stuff -acc-grps = -accelerate = -freezegrps = -freezedim = -cos-acceleration = 0 -deform = - -; simulated tempering variables -simulated-tempering = no -simulated-tempering-scaling = geometric -sim-temp-low = 300 -sim-temp-high = 300 - -; Electric fields -; Format is number of terms (int) and for all terms an amplitude (real) -; and a phase angle (real) -E-x = -E-xt = -E-y = -E-yt = -E-z = -E-zt = - -; AdResS parameters -adress = no - -; User defined thingies -user1-grps = -user2-grps = -userint1 = 0 -userint2 = 0 -userint3 = 0 -userint4 = 0 -userreal1 = 0 -userreal2 = 0 -userreal3 = 0 -userreal4 = 0 diff --git a/mkconf/template/npt.equi.mdp b/mkconf/template/npt.equi.mdp deleted file mode 100644 index 1b8c4915..00000000 --- a/mkconf/template/npt.equi.mdp +++ /dev/null @@ -1,177 +0,0 @@ -; -; File 'mdout.mdp' was generated -; By user: wanghan (1000) -; On host: han-x1 -; At date: Fri Sep 29 10:01:07 2017 -; -; Preprocessor information: use cpp syntax. -; e.g.: -I/home/joe/doe -I/home/mary/roe -include = -; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive) -define = - -; RUN CONTROL PARAMETERS -integrator = md -; Start time and timestep in ps -tinit = 0 -dt = 0.0001 -nsteps = 50000 -; For exact run continuation or redoing part of a run -init-step = 0 -; Part index is updated automatically on checkpointing (keeps files separate) -simulation-part = 1 -; mode for center of mass motion removal -comm-mode = Linear -; number of steps for center of mass motion removal -nstcomm = 1000 -; group(s) for center of mass motion removal -comm-grps = - -; OUTPUT CONTROL OPTIONS -; Output frequency for coords (x), velocities (v) and forces (f) -nstxout = 0 -nstvout = 0 -nstfout = 0 -; Output frequency for energies to log file and energy file -nstlog = 0 -nstcalcenergy = 1000 -nstenergy = 1000 -; Output frequency and precision for .xtc file -nstxtcout = 1000 -xtc-precision = 1000 -; This selects the subset of atoms for the .xtc file. You can -; select multiple groups. By default all atoms will be written. -xtc-grps = -; Selection of energy groups -energygrps = - -; NEIGHBORSEARCHING PARAMETERS -; cut-off scheme (group: using charge groups, Verlet: particle based cut-offs) -cutoff-scheme = Verlet -; nblist update frequency -nstlist = 10 -; ns algorithm (simple or grid) -ns-type = Grid -; Periodic boundary conditions: xyz, no, xy -pbc = xyz -periodic-molecules = no -; Allowed energy drift due to the Verlet buffer in kJ/mol/ps per atom, -; a value of -1 means: use rlist -verlet-buffer-drift = -1 -; nblist cut-off -rlist = 1 - -; OPTIONS FOR ELECTROSTATICS AND VDW -; Method for doing electrostatics -coulombtype = pme -rcoulomb = 0.9 -; Relative dielectric constant for the medium and the reaction field -epsilon-r = 1 -epsilon-rf = 0 -; Method for doing Van der Waals -vdw-type = Cut-off -vdw-modifier = Potential-shift-Verlet -; cut-off lengths -rvdw = 0.9 -; Apply long range dispersion corrections for Energy and Pressure -DispCorr = EnerPres -; Extension of the potential lookup tables beyond the cut-off -table-extension = 1 -; Separate tables between energy group pairs -energygrp-table = -; Spacing for the PME/PPPM FFT grid -fourierspacing = 0.12 -; FFT grid size, when a value is 0 fourierspacing will be used -fourier-nx = 0 -fourier-ny = 0 -fourier-nz = 0 -; EWALD/PME/PPPM parameters -pme-order = 4 -ewald-rtol = 1e-05 -ewald-geometry = 3d -epsilon-surface = 0 -optimize-fft = no - -; OPTIONS FOR WEAK COUPLING ALGORITHMS -; Temperature coupling -tcoupl = v-rescale -nsttcouple = -1 -nh-chain-length = 10 -print-nose-hoover-chain-variables = no -; Groups to couple separately -tc-grps = system -; Time constant (ps) and reference temperature (K) -tau-t = 0.2 -ref-t = 300 -; pressure coupling -pcoupl = berendsen -pcoupltype = Isotropic -nstpcouple = -1 -; Time constant (ps), compressibility (1/bar) and reference P (bar) -tau-p = 1.0 -compressibility = 4.5e-5 -ref-p = 1.0 -; Scaling of reference coordinates, No, All or COM -refcoord-scaling = No - -; GENERATE VELOCITIES FOR STARTUP RUN -gen-vel = yes -gen-temp = 300 -gen-seed = 173529 - -; OPTIONS FOR BONDS -constraints = h-bonds -; Type of constraint algorithm -constraint-algorithm = Lincs -; Do not constrain the start configuration -continuation = no -; Use successive overrelaxation to reduce the number of shake iterations -Shake-SOR = no -; Relative tolerance of shake -shake-tol = 0.0001 -; Highest order in the expansion of the constraint coupling matrix -lincs-order = 4 -; Number of iterations in the final step of LINCS. 1 is fine for -; normal simulations, but use 2 to conserve energy in NVE runs. -; For energy minimization with constraints it should be 4 to 8. -lincs-iter = 1 -; Lincs will write a warning to the stderr if in one step a bond -; rotates over more degrees than -lincs-warnangle = 30 -; Convert harmonic bonds to morse potentials -morse = no - -; ENERGY GROUP EXCLUSIONS -; Pairs of energy groups for which all non-bonded interactions are excluded -energygrp-excl = - -; WALLS -; Number of walls, type, atom types, densities and box-z scale factor for Ewald -nwall = 0 -wall-type = 9-3 -wall-r-linpot = -1 -wall-atomtype = -wall-density = -wall-ewald-zfac = 3 - -; COM PULLING -; Pull type: no, umbrella, constraint or constant-force -pull = no - -; ENFORCED ROTATION -; Enforced rotation: No or Yes -rotation = no - -; User defined thingies -user1-grps = -user2-grps = -userint1 = 0 -userint2 = 0 -userint3 = 0 -userint4 = 0 -userreal1 = 0 -userreal2 = 0 -userreal3 = 0 - -; VARIOUS PREPROCESSING OPTIONS -userreal4 = 0 diff --git a/mkconf/template/npt.run.mdp b/mkconf/template/npt.run.mdp deleted file mode 100644 index 831152fa..00000000 --- a/mkconf/template/npt.run.mdp +++ /dev/null @@ -1,173 +0,0 @@ -; -; File 'mdout.mdp' was generated -; By user: wanghan (1000) -; On host: han-x1 -; At date: Fri Sep 29 10:01:07 2017 -; -; Preprocessor information: use cpp syntax. -; e.g.: -I/home/joe/doe -I/home/mary/roe -include = -; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive) -define = - -; RUN CONTROL PARAMETERS -integrator = md -; Start time and timestep in ps -tinit = 0 -dt = 0.002 -nsteps = 50000 -; For exact run continuation or redoing part of a run -init-step = 0 -; Part index is updated automatically on checkpointing (keeps files separate) -simulation-part = 1 -; mode for center of mass motion removal -comm-mode = Linear -; number of steps for center of mass motion removal -nstcomm = 1000 -; group(s) for center of mass motion removal -comm-grps = - -; OUTPUT CONTROL OPTIONS -; Output frequency for coords (x), velocities (v) and forces (f) -nstxout = 0 -nstvout = 0 -nstfout = 0 -; Output frequency for energies to log file and energy file -nstlog = 0 -nstcalcenergy = 1000 -nstenergy = 1000 -; Output frequency and precision for .xtc file -nstxtcout = 1000 -xtc-precision = 1000 -; This selects the subset of atoms for the .xtc file. You can -; select multiple groups. By default all atoms will be written. -xtc-grps = -; Selection of energy groups -energygrps = - -; NEIGHBORSEARCHING PARAMETERS -; cut-off scheme (group: using charge groups, Verlet: particle based cut-offs) -cutoff-scheme = Verlet -; nblist update frequency -nstlist = 10 -; ns algorithm (simple or grid) -ns-type = Grid -; Periodic boundary conditions: xyz, no, xy -pbc = xyz -periodic-molecules = no -; Allowed energy drift due to the Verlet buffer in kJ/mol/ps per atom, -; a value of -1 means: use rlist -verlet-buffer-drift = -1 -; nblist cut-off -rlist = 1 - -; OPTIONS FOR ELECTROSTATICS AND VDW -; Method for doing electrostatics -coulombtype = pme -rcoulomb = 0.9 -; Relative dielectric constant for the medium and the reaction field -epsilon-r = 1 -epsilon-rf = 80 -; Method for doing Van der Waals -vdw-type = Cut-off -vdw-modifier = Potential-shift-Verlet -; cut-off lengths -rvdw = 0.9 -; Apply long range dispersion corrections for Energy and Pressure -DispCorr = EnerPres -; Extension of the potential lookup tables beyond the cut-off -table-extension = 1 -; Separate tables between energy group pairs -energygrp-table = -; Spacing for the PME/PPPM FFT grid -fourierspacing = 0.12 -; FFT grid size, when a value is 0 fourierspacing will be used -fourier-nx = 0 -fourier-ny = 0 -fourier-nz = 0 -; EWALD/PME/PPPM parameters -pme-order = 4 -ewald-rtol = 1e-05 -ewald-geometry = 3d -epsilon-surface = 0 -optimize-fft = no - -; OPTIONS FOR WEAK COUPLING ALGORITHMS -; Temperature coupling -tcoupl = v-rescale -; Groups to couple separately -tc-grps = water non-water -; Time constant (ps) and reference temperature (K) -tau-t = 0.2 0.2 -ref-t = 300 300 -; pressure coupling -pcoupl = parrinello-rahman -pcoupltype = Isotropic -; Time constant (ps), compressibility (1/bar) and reference P (bar) -tau-p = 1.5 -compressibility = 4.5e-5 -ref-p = 1.0 -; Scaling of reference coordinates, No, All or COM -refcoord-scaling = No - -; GENERATE VELOCITIES FOR STARTUP RUN -gen-vel = no -gen-temp = 300 -gen-seed = 173529 - -; OPTIONS FOR BONDS -constraints = h-bonds -; Type of constraint algorithm -constraint-algorithm = Lincs -; Do not constrain the start configuration -continuation = no -; Use successive overrelaxation to reduce the number of shake iterations -Shake-SOR = no -; Relative tolerance of shake -shake-tol = 0.0001 -; Highest order in the expansion of the constraint coupling matrix -lincs-order = 4 -; Number of iterations in the final step of LINCS. 1 is fine for -; normal simulations, but use 2 to conserve energy in NVE runs. -; For energy minimization with constraints it should be 4 to 8. -lincs-iter = 1 -; Lincs will write a warning to the stderr if in one step a bond -; rotates over more degrees than -lincs-warnangle = 30 -; Convert harmonic bonds to morse potentials -morse = no - -; ENERGY GROUP EXCLUSIONS -; Pairs of energy groups for which all non-bonded interactions are excluded -energygrp-excl = - -; WALLS -; Number of walls, type, atom types, densities and box-z scale factor for Ewald -nwall = 0 -wall-type = 9-3 -wall-r-linpot = -1 -wall-atomtype = -wall-density = -wall-ewald-zfac = 3 - -; COM PULLING -; Pull type: no, umbrella, constraint or constant-force -pull = no - -; ENFORCED ROTATION -; Enforced rotation: No or Yes -rotation = no - -; User defined thingies -user1-grps = -user2-grps = -userint1 = 0 -userint2 = 0 -userint3 = 0 -userint4 = 0 -userreal1 = 0 -userreal2 = 0 -userreal3 = 0 - -; VARIOUS PREPROCESSING OPTIONS -userreal4 = 0 diff --git a/mkconf/template/nvt.mdp b/mkconf/template/nvt.mdp deleted file mode 100644 index 9e6b1e31..00000000 --- a/mkconf/template/nvt.mdp +++ /dev/null @@ -1,177 +0,0 @@ -; -; File 'mdout.mdp' was generated -; By user: wanghan (1000) -; On host: han-x1 -; At date: Fri Sep 29 10:01:07 2017 -; -; Preprocessor information: use cpp syntax. -; e.g.: -I/home/joe/doe -I/home/mary/roe -include = -; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive) -define = - -; RUN CONTROL PARAMETERS -integrator = md -; Start time and timestep in ps -tinit = 0 -dt = 0.0001 -nsteps = 50000 -; For exact run continuation or redoing part of a run -init-step = 0 -; Part index is updated automatically on checkpointing (keeps files separate) -simulation-part = 1 -; mode for center of mass motion removal -comm-mode = Linear -; number of steps for center of mass motion removal -nstcomm = 1000 -; group(s) for center of mass motion removal -comm-grps = - -; OUTPUT CONTROL OPTIONS -; Output frequency for coords (x), velocities (v) and forces (f) -nstxout = 0 -nstvout = 0 -nstfout = 0 -; Output frequency for energies to log file and energy file -nstlog = 0 -nstcalcenergy = 1000 -nstenergy = 1000 -; Output frequency and precision for .xtc file -nstxtcout = 1000 -xtc-precision = 1000 -; This selects the subset of atoms for the .xtc file. You can -; select multiple groups. By default all atoms will be written. -xtc-grps = -; Selection of energy groups -energygrps = - -; NEIGHBORSEARCHING PARAMETERS -; cut-off scheme (group: using charge groups, Verlet: particle based cut-offs) -cutoff-scheme = Verlet -; nblist update frequency -nstlist = 10 -; ns algorithm (simple or grid) -ns-type = Grid -; Periodic boundary conditions: xyz, no, xy -pbc = xyz -periodic-molecules = no -; Allowed energy drift due to the Verlet buffer in kJ/mol/ps per atom, -; a value of -1 means: use rlist -verlet-buffer-drift = -1 -; nblist cut-off -rlist = 1 - -; OPTIONS FOR ELECTROSTATICS AND VDW -; Method for doing electrostatics -coulombtype = pme -rcoulomb = 0.9 -; Relative dielectric constant for the medium and the reaction field -epsilon-r = 1 -epsilon-rf = 0 -; Method for doing Van der Waals -vdw-type = Cut-off -vdw-modifier = Potential-shift-Verlet -; cut-off lengths -rvdw = 0.9 -; Apply long range dispersion corrections for Energy and Pressure -DispCorr = EnerPres -; Extension of the potential lookup tables beyond the cut-off -table-extension = 1 -; Separate tables between energy group pairs -energygrp-table = -; Spacing for the PME/PPPM FFT grid -fourierspacing = 0.12 -; FFT grid size, when a value is 0 fourierspacing will be used -fourier-nx = 0 -fourier-ny = 0 -fourier-nz = 0 -; EWALD/PME/PPPM parameters -pme-order = 4 -ewald-rtol = 1e-05 -ewald-geometry = 3d -epsilon-surface = 0 -optimize-fft = no - -; OPTIONS FOR WEAK COUPLING ALGORITHMS -; Temperature coupling -tcoupl = v-rescale -nsttcouple = -1 -nh-chain-length = 10 -print-nose-hoover-chain-variables = no -; Groups to couple separately -tc-grps = system -; Time constant (ps) and reference temperature (K) -tau-t = 0.2 -ref-t = 300 -; pressure coupling -pcoupl = no -pcoupltype = Isotropic -nstpcouple = -1 -; Time constant (ps), compressibility (1/bar) and reference P (bar) -tau-p = 1.0 -compressibility = 4.5e-5 -ref-p = 1.0 -; Scaling of reference coordinates, No, All or COM -refcoord-scaling = No - -; GENERATE VELOCITIES FOR STARTUP RUN -gen-vel = yes -gen-temp = 300 -gen-seed = 173529 - -; OPTIONS FOR BONDS -constraints = h-bonds -; Type of constraint algorithm -constraint-algorithm = Lincs -; Do not constrain the start configuration -continuation = no -; Use successive overrelaxation to reduce the number of shake iterations -Shake-SOR = no -; Relative tolerance of shake -shake-tol = 0.0001 -; Highest order in the expansion of the constraint coupling matrix -lincs-order = 4 -; Number of iterations in the final step of LINCS. 1 is fine for -; normal simulations, but use 2 to conserve energy in NVE runs. -; For energy minimization with constraints it should be 4 to 8. -lincs-iter = 1 -; Lincs will write a warning to the stderr if in one step a bond -; rotates over more degrees than -lincs-warnangle = 30 -; Convert harmonic bonds to morse potentials -morse = no - -; ENERGY GROUP EXCLUSIONS -; Pairs of energy groups for which all non-bonded interactions are excluded -energygrp-excl = - -; WALLS -; Number of walls, type, atom types, densities and box-z scale factor for Ewald -nwall = 0 -wall-type = 9-3 -wall-r-linpot = -1 -wall-atomtype = -wall-density = -wall-ewald-zfac = 3 - -; COM PULLING -; Pull type: no, umbrella, constraint or constant-force -pull = no - -; ENFORCED ROTATION -; Enforced rotation: No or Yes -rotation = no - -; User defined thingies -user1-grps = -user2-grps = -userint1 = 0 -userint2 = 0 -userint3 = 0 -userint4 = 0 -userreal1 = 0 -userreal2 = 0 -userreal3 = 0 - -; VARIOUS PREPROCESSING OPTIONS -userreal4 = 0 diff --git a/mkconf/template/spc216.gro b/mkconf/template/spc216.gro deleted file mode 100644 index 49449af9..00000000 --- a/mkconf/template/spc216.gro +++ /dev/null @@ -1,651 +0,0 @@ -216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984 - 648 - 1SOL OW 1 .230 .628 .113 - 1SOL HW1 2 .137 .626 .150 - 1SOL HW2 3 .231 .589 .021 - 2SOL OW 4 .225 .275 -.866 - 2SOL HW1 5 .260 .258 -.774 - 2SOL HW2 6 .137 .230 -.878 - 3SOL OW 7 .019 .368 .647 - 3SOL HW1 8 -.063 .411 .686 - 3SOL HW2 9 -.009 .295 .584 - 4SOL OW 10 .569 -.587 -.697 - 4SOL HW1 11 .476 -.594 -.734 - 4SOL HW2 12 .580 -.498 -.653 - 5SOL OW 13 -.307 -.351 .703 - 5SOL HW1 14 -.364 -.367 .784 - 5SOL HW2 15 -.366 -.341 .623 - 6SOL OW 16 -.119 .618 .856 - 6SOL HW1 17 -.086 .712 .856 - 6SOL HW2 18 -.068 .564 .922 - 7SOL OW 19 -.727 .703 .717 - 7SOL HW1 20 -.670 .781 .692 - 7SOL HW2 21 -.787 .729 .793 - 8SOL OW 22 -.107 .607 .231 - 8SOL HW1 23 -.119 .594 .132 - 8SOL HW2 24 -.137 .526 .280 - 9SOL OW 25 .768 -.718 -.839 - 9SOL HW1 26 .690 -.701 -.779 - 9SOL HW2 27 .802 -.631 -.875 - 10SOL OW 28 .850 .798 -.039 - 10SOL HW1 29 .846 .874 .026 - 10SOL HW2 30 .872 .834 -.130 - 11SOL OW 31 .685 -.850 .665 - 11SOL HW1 32 .754 -.866 .735 - 11SOL HW2 33 .612 -.793 .703 - 12SOL OW 34 .686 -.701 -.059 - 12SOL HW1 35 .746 -.622 -.045 - 12SOL HW2 36 .600 -.670 -.100 - 13SOL OW 37 .335 -.427 -.801 - 13SOL HW1 38 .257 -.458 -.854 - 13SOL HW2 39 .393 -.369 -.858 - 14SOL OW 40 -.402 -.357 -.523 - 14SOL HW1 41 -.378 -.263 -.497 - 14SOL HW2 42 -.418 -.411 -.441 - 15SOL OW 43 .438 .392 -.363 - 15SOL HW1 44 .520 .336 -.354 - 15SOL HW2 45 .357 .334 -.359 - 16SOL OW 46 -.259 .447 .737 - 16SOL HW1 47 -.333 .493 .687 - 16SOL HW2 48 -.208 .515 .790 - 17SOL OW 49 .231 -.149 .483 - 17SOL HW1 50 .265 -.072 .537 - 17SOL HW2 51 .275 -.149 .393 - 18SOL OW 52 -.735 -.521 -.172 - 18SOL HW1 53 -.688 -.521 -.084 - 18SOL HW2 54 -.783 -.608 -.183 - 19SOL OW 55 .230 -.428 .538 - 19SOL HW1 56 .204 -.332 .538 - 19SOL HW2 57 .159 -.482 .583 - 20SOL OW 58 .240 -.771 .886 - 20SOL HW1 59 .254 -.855 .938 - 20SOL HW2 60 .185 -.707 .941 - 21SOL OW 61 .620 -.076 -.423 - 21SOL HW1 62 .528 -.093 -.388 - 21SOL HW2 63 .648 .016 -.397 - 22SOL OW 64 .606 -.898 .123 - 22SOL HW1 65 .613 -.814 .069 - 22SOL HW2 66 .652 -.885 .211 - 23SOL OW 67 -.268 .114 -.382 - 23SOL HW1 68 -.286 .181 -.454 - 23SOL HW2 69 -.271 .160 -.293 - 24SOL OW 70 .122 .643 .563 - 24SOL HW1 71 .077 .555 .580 - 24SOL HW2 72 .121 .697 .647 - 25SOL OW 73 -.020 -.095 .359 - 25SOL HW1 74 .034 -.124 .439 - 25SOL HW2 75 .010 -.005 .330 - 26SOL OW 76 .027 -.266 .117 - 26SOL HW1 77 .008 -.362 .138 - 26SOL HW2 78 -.006 -.208 .192 - 27SOL OW 79 -.173 .922 .612 - 27SOL HW1 80 -.078 .893 .620 - 27SOL HW2 81 -.181 .987 .537 - 28SOL OW 82 -.221 -.754 .432 - 28SOL HW1 83 -.135 -.752 .380 - 28SOL HW2 84 -.207 -.707 .520 - 29SOL OW 85 .113 .737 -.265 - 29SOL HW1 86 .201 .724 -.220 - 29SOL HW2 87 .100 .834 -.287 - 30SOL OW 88 .613 -.497 .726 - 30SOL HW1 89 .564 -.584 .735 - 30SOL HW2 90 .590 -.454 .639 - 31SOL OW 91 -.569 -.634 -.439 - 31SOL HW1 92 -.532 -.707 -.497 - 31SOL HW2 93 -.517 -.629 -.354 - 32SOL OW 94 .809 .004 .502 - 32SOL HW1 95 .849 .095 .493 - 32SOL HW2 96 .709 .012 .508 - 33SOL OW 97 .197 -.886 -.598 - 33SOL HW1 98 .286 -.931 -.612 - 33SOL HW2 99 .124 -.951 -.617 - 34SOL OW 100 -.337 -.863 .190 - 34SOL HW1 101 -.400 -.939 .203 - 34SOL HW2 102 -.289 -.845 .276 - 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-def load_graph(frozen_graph_filename, - prefix = 'load'): - # We load the protobuf file from the disk and parse it to retrieve the - # unserialized graph_def - with tf.gfile.GFile(frozen_graph_filename, "rb") as f: - graph_def = tf.GraphDef() - graph_def.ParseFromString(f.read()) - - # Then, we can use again a convenient built-in function to import a graph_def into the - # current default Graph - with tf.Graph().as_default() as graph: - tf.import_graph_def( - graph_def, - input_map=None, - return_elements=None, - name=prefix, - producer_op_list=None - ) - return graph - -def graph_op_name (graph) : - names = [] - for op in graph.get_operations(): - print (op.name) - -def test_ef (sess, xx) : - graph = sess.graph - - inputs = graph.get_tensor_by_name ('load/inputs:0') - o_energy= graph.get_tensor_by_name ('load/o_energy:0') - o_forces= graph.get_tensor_by_name ('load/o_forces:0') - - zero4 = np.zeros ([xx.shape[0], 4]) - data_inputs = np.concatenate ((xx, zero4), axis = 1) - feed_dict_test = {inputs: data_inputs} - - data_ret = sess.run ([o_energy, o_forces], feed_dict = feed_dict_test) - return data_ret[0], data_ret[1] - -def test_e (sess, xx) : - graph = sess.graph - - inputs = graph.get_tensor_by_name ('load/inputs:0') - o_energy= graph.get_tensor_by_name ('load/o_energy:0') - - zero4 = np.zeros ([xx.shape[0], 2]) - data_inputs = np.concatenate ((xx, zero4), axis = 1) - feed_dict_test = {inputs: data_inputs} - - data_ret = sess.run ([o_energy], feed_dict = feed_dict_test) - return data_ret[0] - -def value_array_pp_0 (sess, ngrid) : - delta = 2.0 * np.pi / ngrid - xx = np.linspace(-np.pi + 0.5*delta, np.pi - 0.5 * delta, (ngrid)) - yy = np.linspace(-np.pi + 0.5*delta, np.pi - 0.5 * delta, (ngrid)) - - my_grid = np.zeros(((ngrid)*(ngrid),2)) - for i in range(ngrid): - for j in range(ngrid): - my_grid[i*(ngrid) + j, 0] = xx[i] - my_grid[i*(ngrid) + j, 1] = yy[j] - - zz = -test_e (sess, my_grid) - zz = zz - np.max(zz) - - return xx, yy, zz - -def print_array (fname, xx, yy, zz0) : - with open(fname, 'w') as fp : - lx = len(xx) - for ii in range (len(xx)) : - for jj in range (len(yy)) : - fp.write ("%f %f %f\n" % (xx[ii], yy[jj], zz0[ii*lx+jj]) ) - fp.write ("\n") - -def _main () : - parser = argparse.ArgumentParser() - parser.add_argument("-m", "--model", default=["frozen_model.pb"], type=str, nargs="*", - help="Frozen model file to import") - parser.add_argument("-n", "--numb-grid", default=60, type=int, - help="The number of data for test") - parser.add_argument("-o", "--output", default="fe.out", type=str, - help="output free energy") - args = parser.parse_args() - - count = 0 - for ii in args.model : - graph = load_graph(ii) - with tf.Session(graph = graph) as sess: - xx, yy, zz0 = value_array_pp_0 (sess, args.numb_grid) - # xx, yy, zz1 = value_array_tz (sess, args.numb_grid) - # xx, yy, zz2 = value_array_pt (sess, args.numb_grid) - # xx, yy, zz3 = value_array_pz (sess, args.numb_grid) - zz0 *= f_cvt - # zz1 *= f_cvt - # zz2 *= f_cvt - # zz3 *= f_cvt - if count == 0: - avg0 = zz0 - # avg1 = zz1 - # avg2 = zz2 - # avg3 = zz3 - else : - avg0 += zz0 - # avg1 += zz1 - # avg2 += zz2 - # avg3 += zz3 - count += 1 - avg0 /= float(count) - # avg1 /= float(count) - # avg2 /= float(count) - # avg3 /= float(count) - - avg0 -= np.max(avg0) - # avg1 -= np.max(avg1) - # avg2 -= np.max(avg2) - # avg3 -= np.max(avg3) - # print_array(args.output, xx, yy, avg0, avg1, avg2, avg3) - print_array(args.output, xx, yy, avg0) - -if __name__ == '__main__': - _main() diff --git a/plots/2d/plot.py b/plots/2d/plot.py deleted file mode 100644 index 49f40c67..00000000 --- a/plots/2d/plot.py +++ /dev/null @@ -1,228 +0,0 @@ -#!/usr/bin/env python3 - -import re -import os -import sys -import argparse -import numpy as np -import tensorflow as tf - -kbT = (8.617343E-5) * 300 -beta = 1.0 / kbT -f_cvt = 96.485 - -def load_graph(frozen_graph_filename, - prefix = 'load'): - # We load the protobuf file from the disk and parse it to retrieve the - # unserialized graph_def - with tf.gfile.GFile(frozen_graph_filename, "rb") as f: - graph_def = tf.GraphDef() - graph_def.ParseFromString(f.read()) - - # Then, we can use again a convenient built-in function to import a graph_def into the - # current default Graph - with tf.Graph().as_default() as graph: - tf.import_graph_def( - graph_def, - input_map=None, - return_elements=None, - name=prefix, - producer_op_list=None - ) - return graph - -def graph_op_name (graph) : - names = [] - for op in graph.get_operations(): - print (op.name) - -def test_ef (sess, xx) : - graph = sess.graph - - inputs = graph.get_tensor_by_name ('load/inputs:0') - o_energy= graph.get_tensor_by_name ('load/o_energy:0') - o_forces= graph.get_tensor_by_name ('load/o_forces:0') - - zero4 = np.zeros ([xx.shape[0], xx.shape[1]]) - data_inputs = np.concatenate ((xx, zero4), axis = 1) - feed_dict_test = {inputs: data_inputs} - - data_ret = sess.run ([o_energy, o_forces], feed_dict = feed_dict_test) - return data_ret[0], data_ret[1] - -def test_e (sess, xx) : - graph = sess.graph - - inputs = graph.get_tensor_by_name ('load/inputs:0') - o_energy= graph.get_tensor_by_name ('load/o_energy:0') - - zero4 = np.zeros ([xx.shape[0], xx.shape[1]]) - data_inputs = np.concatenate ((xx, zero4), axis = 1) - feed_dict_test = {inputs: data_inputs} - - data_ret = sess.run ([o_energy], feed_dict = feed_dict_test) - return data_ret[0] - -def value_array_pp_0 (sess, ngrid) : - xx = np.linspace(-np.pi, np.pi, (ngrid+1)) - yy = np.linspace(-np.pi, np.pi, (ngrid+1)) - delta = 2.0 * np.pi / ngrid - - my_grid = np.zeros(((ngrid+1)*(ngrid+1),2)) - for i in range(ngrid+1): - for j in range(ngrid+1): - my_grid[i*(ngrid+1) + j, 0] = xx[i] - my_grid[i*(ngrid+1) + j, 1] = yy[j] - - zz = -test_e (sess, my_grid) - zz = zz - np.max(zz) - - return xx, yy, zz - -def value_array_pp (sess, ngrid) : - xx = np.linspace(-np.pi, np.pi, (ngrid+1)) - yy = np.linspace(-np.pi, np.pi, (ngrid+1)) - delta = 2.0 * np.pi / ngrid - delta2 = delta * delta - zz = np.zeros([len(xx) * len(yy)]) - - my_grid = np.zeros((ngrid*ngrid,2)) - zero_grid = np.zeros((ngrid*ngrid,1)) - for i in range(ngrid): - for j in range(ngrid): - my_grid[i*ngrid + j, 0] = i * delta - np.pi - my_grid[i*ngrid + j, 1] = j * delta - np.pi - - for i in range(len(xx)): - print("computing grid: %d" % i) - for j in range(len(yy)): - ve = test_e (sess, np.concatenate((zero_grid + xx[i], zero_grid + yy[j], my_grid), axis = 1)) - zz[i*(ngrid+1)+j] = (kbT) * np.log(np.sum(delta2 * np.exp(-beta * ve))) - - zz = zz - np.max(zz) - return xx, yy, zz - -def value_array_pt (sess, ngrid) : - xx = np.linspace(-np.pi, np.pi, (ngrid+1)) - yy = np.linspace(-np.pi, np.pi, (ngrid+1)) - delta = 2.0 * np.pi / ngrid - delta2 = delta * delta - zz = np.zeros([len(xx) * len(yy)]) - - my_grid = np.zeros((ngrid*ngrid,2)) - zero_grid = np.zeros((ngrid*ngrid,1)) - for i in range(ngrid): - for j in range(ngrid): - my_grid[i*ngrid + j, 0] = i * delta - np.pi - my_grid[i*ngrid + j, 1] = j * delta - np.pi - - for i in range(len(xx)): - print("computing grid: %d" % i) - for j in range(len(yy)): - ve = test_e (sess, np.concatenate((zero_grid + xx[i], np.reshape(my_grid[:,0], [-1,1]), zero_grid + yy[j], np.reshape(my_grid[:,1], [-1,1])), axis = 1)) - zz[i*(ngrid+1)+j] = (kbT) * np.log(np.sum(delta2 * np.exp(-beta * ve))) - - zz = zz - np.max(zz) - return xx, yy, zz - -def value_array_tz (sess, ngrid) : - xx = np.linspace(-np.pi, np.pi, (ngrid+1)) - yy = np.linspace(-np.pi, np.pi, (ngrid+1)) - delta = 2.0 * np.pi / ngrid - delta2 = delta * delta - zz = np.zeros([len(xx) * len(yy)]) - - my_grid = np.zeros((ngrid*ngrid,2)) - zero_grid = np.zeros((ngrid*ngrid,1)) - for i in range(ngrid): - for j in range(ngrid): - my_grid[i*ngrid + j, 0] = i * delta - np.pi - my_grid[i*ngrid + j, 1] = j * delta - np.pi - - for i in range(len(xx)): - print("computing grid: %d" % i) - for j in range(len(yy)): - ve = test_e (sess, np.concatenate((my_grid, zero_grid + xx[i], zero_grid + yy[j]), axis = 1)) - zz[i*(ngrid+1)+j] = (kbT) * np.log(np.sum(delta2 * np.exp(-beta * ve))) - - zz = zz - np.max(zz) - return xx, yy, zz - -def value_array_pz (sess, ngrid) : - xx = np.linspace(-np.pi, np.pi, (ngrid+1)) - yy = np.linspace(-np.pi, np.pi, (ngrid+1)) - delta = 2.0 * np.pi / ngrid - delta2 = delta * delta - zz = np.zeros([len(xx) * len(yy)]) - - my_grid = np.zeros((ngrid*ngrid,2)) - zero_grid = np.zeros((ngrid*ngrid,1)) - for i in range(ngrid): - for j in range(ngrid): - my_grid[i*ngrid + j, 0] = i * delta - np.pi - my_grid[i*ngrid + j, 1] = j * delta - np.pi - - for i in range(len(xx)): - print("computing grid: %d" % i) - for j in range(len(yy)): - ve = test_e (sess, np.concatenate((np.reshape(my_grid[:,0], [-1,1]), zero_grid + xx[i], np.reshape(my_grid[:,1], [-1,1]), zero_grid + yy[j]), axis = 1)) - zz[i*(ngrid+1)+j] = (kbT) * np.log(np.sum(delta2 * np.exp(-beta * ve))) - - zz = zz - np.max(zz) - return xx, yy, zz - -def print_array (fname, xx, yy, zz0) : - with open(fname, 'w') as fp : - lx = len(xx) - for ii in range (len(xx)) : - for jj in range (len(yy)) : - fp.write ("%f %f %f\n" % (xx[ii], yy[jj], zz0[ii*lx+jj]) ) - fp.write ("\n") - -def _main () : - parser = argparse.ArgumentParser() - parser.add_argument("-m", "--model", default=["frozen_model.pb"], type=str, nargs="*", - help="Frozen model file to import") - parser.add_argument("-n", "--numb-grid", default=60, type=int, - help="The number of data for test") - parser.add_argument("-o", "--output", default="fe.out", type=str, - help="output free energy") - args = parser.parse_args() - - count = 0 - for ii in args.model : - graph = load_graph(ii) - with tf.Session(graph = graph) as sess: - xx, yy, zz0 = value_array_pp_0 (sess, args.numb_grid) - # xx, yy, zz1 = value_array_tz (sess, args.numb_grid) - # xx, yy, zz2 = value_array_pt (sess, args.numb_grid) - # xx, yy, zz3 = value_array_pz (sess, args.numb_grid) - zz0 *= f_cvt - # zz1 *= f_cvt - # zz2 *= f_cvt - # zz3 *= f_cvt - if count == 0: - avg0 = zz0 - # avg1 = zz1 - # avg2 = zz2 - # avg3 = zz3 - else : - avg0 += zz0 - # avg1 += zz1 - # avg2 += zz2 - # avg3 += zz3 - count += 1 - avg0 /= float(count) - # avg1 /= float(count) - # avg2 /= float(count) - # avg3 /= float(count) - - avg0 -= np.max(avg0) - # avg1 -= np.max(avg1) - # avg2 -= np.max(avg2) - # avg3 -= np.max(avg3) - # print_array(args.output, xx, yy, avg0, avg1, avg2, avg3) - print_array(args.output, xx, yy, avg0) - -if __name__ == '__main__': - _main() diff --git a/plots/2d/plot.sh b/plots/2d/plot.sh deleted file mode 100644 index 9b5f6c97..00000000 --- a/plots/2d/plot.sh +++ /dev/null @@ -1,84 +0,0 @@ -#!/bin/bash - -ener="fe.out" -# data="data/data.raw" - -if test $# -eq 1; then - ener=$1 -fi - -echo using ener file $ener - -cat > plot.gp < plot.gp < plot.gp <= np.pi : - data[ii,jj] -= np.pi * 2. - elif data[ii,jj] - data[0,jj] < -np.pi : - data[ii,jj] += np.pi * 2. - -start_f = int(nframes*(1-tail)) -avgins = np.average (data[start_f:,:], axis = 0) - -diff=np.zeros (avgins.shape) -for ii in range(len(avgins)) : - diff[ii] = avgins[ii] - cc[ii] - if (ii < ndih_values) : - if diff[ii] >= np.pi : - diff[ii] -= np.pi * 2. - elif diff[ii] < -np.pi : - diff[ii] += np.pi * 2. - -ff = np.multiply ( kk, diff ); -np.savetxt ('force.out', np.reshape(ff, [1,-1]), fmt='%.10e'); diff --git a/res/cmpf.sh b/res/cmpf.sh deleted file mode 100755 index 5b83d6df..00000000 --- a/res/cmpf.sh +++ /dev/null @@ -1,33 +0,0 @@ -#!/bin/bash - -./tools/pbc.angle.py plm.res.out pbc.res.out - -nline=`grep -v \# pbc.res.out | wc -l` -nword=`grep -v \# pbc.res.out | wc -w` -ncloumn=`echo "$nword / $nline " | bc` -clist="" -for ii in `seq 2 $ncloumn` -do - if test $ii -eq 2; then - clist=$ii - else - clist="$clist,$ii" - fi -done -# echo $clist - -msp_avg -f pbc.res.out -m $clist -n 8 -t .9 | grep -v \# > avgins.centers.out - -grep KAPPA plumed.res.dat | awk '{print $4}' | cut -d '=' -f 2 > kappa.out - -./tools/cmpf.py -# python -c "import numpy as np; kk=np.loadtxt('kappa.out'); cc=np.loadtxt('centers.out'); data=np.loadtxt ('avgins.centers.out'); avgins=data[:,0]; ff=np.multiply (-kk , (avgins - cc) ); np.savetxt ('force.out', ff, fmt='%.10e'); erravg = data[:,1]; fe = np.multiply (kk, erravg); np.savetxt ('ferror.out', fe, fmt='%.10e');" - -cat force.out | tr '\n' ' ' > tmp.out -mv -f tmp.out force.out -echo "" >> force.out - -cat ferror.out | tr '\n' ' ' > tmp.out -mv -f tmp.out ferror.out -echo "" >> ferror.out - diff --git a/res/equi.mdp b/res/equi.mdp deleted file mode 100644 index 2a3783ea..00000000 --- a/res/equi.mdp +++ /dev/null @@ -1,173 +0,0 @@ -; -; File 'mdout.mdp' was generated -; By user: wanghan (1000) -; On host: han-x1 -; At date: Fri Sep 29 10:01:07 2017 -; -; Preprocessor information: use cpp syntax. -; e.g.: -I/home/joe/doe -I/home/mary/roe -include = -; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive) -define = - -; RUN CONTROL PARAMETERS -integrator = md -; Start time and timestep in ps -tinit = 0 -dt = 0.0005 -nsteps = 20000 -; For exact run continuation or redoing part of a run -init-step = 0 -; Part index is updated automatically on checkpointing (keeps files separate) -simulation-part = 1 -; mode for center of mass motion removal -comm-mode = Linear -; number of steps for center of mass motion removal -nstcomm = 1000 -; group(s) for center of mass motion removal -comm-grps = - -; OUTPUT CONTROL OPTIONS -; Output frequency for coords (x), velocities (v) and forces (f) -nstxout = 0 -nstvout = 0 -nstfout = 0 -; Output frequency for energies to log file and energy file -nstlog = 0 -nstcalcenergy = 0 -nstenergy = 0 -; Output frequency and precision for .xtc file -nstxtcout = 0 -xtc-precision = 1000 -; This selects the subset of atoms for the .xtc file. You can -; select multiple groups. By default all atoms will be written. -xtc-grps = -; Selection of energy groups -energygrps = - -; NEIGHBORSEARCHING PARAMETERS -; cut-off scheme (group: using charge groups, Verlet: particle based cut-offs) -cutoff-scheme = Verlet -; nblist update frequency -nstlist = 10 -; ns algorithm (simple or grid) -ns-type = Grid -; Periodic boundary conditions: xyz, no, xy -pbc = xyz -periodic-molecules = no -; Allowed energy drift due to the Verlet buffer in kJ/mol/ps per atom, -; a value of -1 means: use rlist -verlet-buffer-drift = -1 -; nblist cut-off -rlist = 1 - -; OPTIONS FOR ELECTROSTATICS AND VDW -; Method for doing electrostatics -coulombtype = pme -rcoulomb = 0.9 -; Relative dielectric constant for the medium and the reaction field -epsilon-r = 1 -epsilon-rf = 80 -; Method for doing Van der Waals -vdw-type = Cut-off -vdw-modifier = Potential-shift-Verlet -; cut-off lengths -rvdw = 0.9 -; Apply long range dispersion corrections for Energy and Pressure -DispCorr = EnerPres -; Extension of the potential lookup tables beyond the cut-off -table-extension = 1 -; Separate tables between energy group pairs -energygrp-table = -; Spacing for the PME/PPPM FFT grid -fourierspacing = 0.12 -; FFT grid size, when a value is 0 fourierspacing will be used -fourier-nx = 0 -fourier-ny = 0 -fourier-nz = 0 -; EWALD/PME/PPPM parameters -pme-order = 4 -ewald-rtol = 1e-05 -ewald-geometry = 3d -epsilon-surface = 0 -optimize-fft = no - -; OPTIONS FOR WEAK COUPLING ALGORITHMS -; Temperature coupling -tcoupl = v-rescale -; Groups to couple separately -tc-grps = water non-water -; Time constant (ps) and reference temperature (K) -tau-t = 0.2 0.2 -ref-t = 300 300 -; pressure coupling -pcoupl = berendsen -pcoupltype = Isotropic -; Time constant (ps), compressibility (1/bar) and reference P (bar) -tau-p = 1.5 -compressibility = 4.5e-5 -ref-p = 1.0 -; Scaling of reference coordinates, No, All or COM -refcoord-scaling = No - -; GENERATE VELOCITIES FOR STARTUP RUN -gen-vel = yes -gen-temp = 300 -gen-seed = 173529 - -; OPTIONS FOR BONDS -constraints = h-bonds -; Type of constraint algorithm -constraint-algorithm = Lincs -; Do not constrain the start configuration -continuation = no -; Use successive overrelaxation to reduce the number of shake iterations -Shake-SOR = no -; Relative tolerance of shake -shake-tol = 0.0001 -; Highest order in the expansion of the constraint coupling matrix -lincs-order = 4 -; Number of iterations in the final step of LINCS. 1 is fine for -; normal simulations, but use 2 to conserve energy in NVE runs. -; For energy minimization with constraints it should be 4 to 8. -lincs-iter = 1 -; Lincs will write a warning to the stderr if in one step a bond -; rotates over more degrees than -lincs-warnangle = 30 -; Convert harmonic bonds to morse potentials -morse = no - -; ENERGY GROUP EXCLUSIONS -; Pairs of energy groups for which all non-bonded interactions are excluded -energygrp-excl = - -; WALLS -; Number of walls, type, atom types, densities and box-z scale factor for Ewald -nwall = 0 -wall-type = 9-3 -wall-r-linpot = -1 -wall-atomtype = -wall-density = -wall-ewald-zfac = 3 - -; COM PULLING -; Pull type: no, umbrella, constraint or constant-force -pull = no - -; ENFORCED ROTATION -; Enforced rotation: No or Yes -rotation = no - -; User defined thingies -user1-grps = -user2-grps = -userint1 = 0 -userint2 = 0 -userint3 = 0 -userint4 = 0 -userreal1 = 0 -userreal2 = 0 -userreal3 = 0 - -; VARIOUS PREPROCESSING OPTIONS -userreal4 = 0 diff --git a/res/general_mkres.sh b/res/general_mkres.sh deleted file mode 100755 index 449c8546..00000000 --- a/res/general_mkres.sh +++ /dev/null @@ -1,26 +0,0 @@ -#!/bin/bash - -targets=$* -res_names=`grep RESTRAINT plumed.res.templ | cut -d ':' -f 1` -nres=`echo $res_names | wc -w` - -if test $nres -ne $#; then - echo input number of angles $# does not match number of restraint $nres - exit -fi - -rm -f plumed.res.dat -cp plumed.res.templ plumed.res.dat - -count=0 -centers="" - -for ii in $res_names -do - arad=$1 - centers="$centers $arad" - sed -i "/$ii/s/AT=.*/AT=$arad/g" plumed.res.dat - shift 1 -done - -echo $centers > centers.out diff --git a/res/mkres.sh b/res/mkres.sh deleted file mode 100755 index 357e6e5b..00000000 --- a/res/mkres.sh +++ /dev/null @@ -1,39 +0,0 @@ -#!/bin/bash - -targets=$* -# kk=500 -nalpha=10 -nangle=4 -alpha_idx_fmt=%02d -angle_idx_fmt=%02d - -# echo num args: $# -tot_n=`echo "$nangle * $nalpha" | bc ` -if test $# -ne $tot_n; then - echo should input $tot_nangle angle in the unit of rad - exit -fi - -rm -f plumed.res.dat -cp plumed.res.templ plumed.res.dat - -count=0 -centers="" -for ii in $targets; -do -# arad=`echo "$ii / 180. * 3.141593" | bc -l` - arad=$ii - centers="$centers $arad" - ialpha=`echo "$count / $nangle" | bc` - pial=`printf $alpha_idx_fmt $ialpha` - iangle=`echo "$count % $nangle" | bc ` - pian=`printf $angle_idx_fmt $iangle` - - sed -i "/res-$pial-$pian/s/AT=.*/AT=$arad/g" plumed.res.dat - - count=$(($count+1)) -done - -# sed -i "s/KAPPA=.* /KAPPA=$kk /g" plumed.res.dat - -echo $centers > centers.out diff --git a/res/run.res.sh b/res/run.res.sh deleted file mode 100755 index 18f9fbcd..00000000 --- a/res/run.res.sh +++ /dev/null @@ -1,30 +0,0 @@ -#!/bin/bash - -GMX=gmx -threads=4 - -PREP="$GMX grompp" -EXEC="$GMX mdrun -plumed plumed.res.dat -notunepme -nt $threads" -EXEC_CONT="$GMX mdrun -plumed plumed.res.dat -notunepme -nt $threads -cpi state.cpt" - -# do equilibrium -if test ! -f equi.gro; then - echo do equi - $PREP -f equi.mdp -o equi.tpr -po equiout.mdp &> equi.log - $EXEC -s equi.tpr -c equi.gro &>> equi.log - if test $? -ne 0; then - echo equi failed, exit - exit - fi - rm -fr state*.cpt md.log ener.edr plm.res.out -fi - -if test -f state.cpt; then - echo prod run from prev - $EXEC_CONT &> mdrun.log -else - echo prod run - $PREP -c equi.gro &> grompp.log - $EXEC &> mdrun.log -fi - diff --git a/res/tools/cmpf.py b/res/tools/cmpf.py deleted file mode 100755 index 26d5ee73..00000000 --- a/res/tools/cmpf.py +++ /dev/null @@ -1,24 +0,0 @@ -#!/usr/bin/env python3 - -import numpy as np; - -kk=np.loadtxt('kappa.out'); -cc=np.loadtxt('centers.out'); -data=np.loadtxt ('avgins.centers.out'); - -avgins=data[:,0]; -erravg=data[:,1]; - -diff=np.zeros (avgins.shape) - -for ii in range(len(avgins)) : - diff[ii] = avgins[ii] - cc[ii] - if diff[ii] >= np.pi : - diff[ii] -= np.pi * 2. - elif diff[ii] < -np.pi : - diff[ii] += np.pi * 2. - -ff = np.multiply ( kk, diff ); -fe = np.multiply ( kk, erravg); -np.savetxt ('force.out', ff, fmt='%.10e'); -np.savetxt ('ferror.out', fe, fmt='%.10e'); diff --git a/res/tools/pbc.angle.py b/res/tools/pbc.angle.py deleted file mode 100755 index 3a583ab4..00000000 --- a/res/tools/pbc.angle.py +++ /dev/null @@ -1,25 +0,0 @@ -#!/usr/bin/env python3 - -import time -import numpy as np -import argparse - -parser = argparse.ArgumentParser( - description="*** Train a model. ***") -parser.add_argument('INPUT', help='the input plumed output ') -parser.add_argument('OUTPUT', help='the input plumed output ') -args = parser.parse_args() - -data = np.loadtxt (args.INPUT) - -nframes=data.shape[0] -nvalues=data.shape[1] - -for ii in range (1, nframes) : - for jj in range (1, nvalues) : - if data[ii,jj] - data[0,jj] >= np.pi : - data[ii,jj] -= np.pi * 2. - elif data[ii,jj] - data[0,jj] < -np.pi : - data[ii,jj] += np.pi * 2. - -np.savetxt (args.OUTPUT, data, fmt="%.6f") diff --git a/abnn/lib/BatchJob.py b/ridkit/lib/BatchJob.py similarity index 100% rename from abnn/lib/BatchJob.py rename to ridkit/lib/BatchJob.py diff --git a/abnn/lib/MachineLocal.py b/ridkit/lib/MachineLocal.py similarity index 100% rename from abnn/lib/MachineLocal.py rename to ridkit/lib/MachineLocal.py diff --git a/abnn/lib/MachineSlurm.py b/ridkit/lib/MachineSlurm.py similarity index 100% rename from abnn/lib/MachineSlurm.py rename to ridkit/lib/MachineSlurm.py diff --git a/abnn/lib/SlurmJob.py b/ridkit/lib/SlurmJob.py similarity index 100% rename from abnn/lib/SlurmJob.py rename to ridkit/lib/SlurmJob.py diff --git a/abnn/lib/__init__.py b/ridkit/lib/__init__.py similarity index 100% rename from abnn/lib/__init__.py rename to ridkit/lib/__init__.py diff --git a/abnn/lib/batch_exec.py b/ridkit/lib/batch_exec.py similarity index 100% rename from abnn/lib/batch_exec.py rename to ridkit/lib/batch_exec.py diff --git a/abnn/lib/machine_exec.py b/ridkit/lib/machine_exec.py similarity index 100% rename from abnn/lib/machine_exec.py rename to ridkit/lib/machine_exec.py diff --git a/abnn/lib/modeling.py b/ridkit/lib/modeling.py similarity index 100% rename from abnn/lib/modeling.py rename to ridkit/lib/modeling.py diff --git a/abnn/machine.json b/ridkit/machine.json similarity index 100% rename from abnn/machine.json rename to ridkit/machine.json diff --git a/abnn/rid.json b/ridkit/rid.json similarity index 100% rename from abnn/rid.json rename to ridkit/rid.json diff --git a/abnn/rid.py b/ridkit/rid.py similarity index 100% rename from abnn/rid.py rename to ridkit/rid.py diff --git a/abnn/template/00.enhcMD/test.std.py b/ridkit/template/00.enhcMD/test.std.py similarity index 100% rename from abnn/template/00.enhcMD/test.std.py rename to ridkit/template/00.enhcMD/test.std.py diff --git a/abnn/template/02.train/freeze.py b/ridkit/template/02.train/freeze.py similarity index 100% rename from abnn/template/02.train/freeze.py rename to ridkit/template/02.train/freeze.py diff --git a/abnn/template/02.train/main.py b/ridkit/template/02.train/main.py similarity index 100% rename from abnn/template/02.train/main.py rename to ridkit/template/02.train/main.py diff --git a/abnn/template/02.train/model.py b/ridkit/template/02.train/model.py similarity index 100% rename from abnn/template/02.train/model.py rename to ridkit/template/02.train/model.py diff --git a/abnn/template/tools/cluster_cv.py b/ridkit/template/tools/cluster_cv.py similarity index 100% rename from abnn/template/tools/cluster_cv.py rename to ridkit/template/tools/cluster_cv.py diff --git a/abnn/template/tools/model_dev.py b/ridkit/template/tools/model_dev.py similarity index 100% rename from abnn/template/tools/model_dev.py rename to ridkit/template/tools/model_dev.py diff --git a/strm/MachineLocal.py b/strm/MachineLocal.py deleted file mode 100644 index 231f3743..00000000 --- a/strm/MachineLocal.py +++ /dev/null @@ -1,67 +0,0 @@ -#!/usr/bin/env python3 - -import os -import subprocess as sp -import multiprocessing as mp - -# global vars -env_source_list = [] -b_vcores = False -encoding_sys = 'utf-8' - -def add_source_file (source_file) : - if os.path.isfile (source_file) : - sf = os.path.abspath (source_file) - global env_source_list - env_source_list += [sf] - else : - raise RuntimeError ("no file " + source_file) - -def has_virtual_cores (yes_or_no) : - global b_vcores - b_vcores = yes_or_no - -def get_node_list () : - hostname = sp.check_output ("hostname", shell = True).rstrip() - hostname = hostname.decode(encoding_sys) - return [hostname] - -def get_core_per_node () : - ncpu = os.cpu_count() - global b_vcores - if b_vcores : - ncpu = ncpu // 2 - return ncpu - -def cmd_source () : - global env_source_list - cmd = "" - for ii in env_source_list : - cmd += "source " + ii + ";" - return cmd - -def exec_cmd (node, - cmd, - cmd_dir_, - cmd_args) : - cmd_dir = os.path.abspath(cmd_dir_) - run_cmd = "" - run_cmd += cmd_source() - run_cmd += "cd " + cmd_dir + ";" - run_cmd += cmd + " " + cmd_args - return sp.Popen(run_cmd, shell = True) - - -# # nlist = get_node_list() -# # print (nlist) -# cpnode = get_core_per_node() -# print (cpnode) -# # add_source_file ('a') -# # add_source_file ('b') -# print (env_source_list) -# cmd = cmd_source () -# print (cmd) -# sp.check_call (cmd, shell = True) - -# p = exec_cmd("localhost", "ls", "~/study", "-lt") -# p.wait() diff --git a/strm/MachineSlurm.py b/strm/MachineSlurm.py deleted file mode 100644 index 345eb3b5..00000000 --- a/strm/MachineSlurm.py +++ /dev/null @@ -1,69 +0,0 @@ -#!/usr/bin/env python3 - -import os -import subprocess as sp -import multiprocessing as mp - -# global vars -env_source_list = [] -b_vcores = True -encoding_sys = 'utf-8' - -def add_source_file (source_file) : - if os.path.isfile (source_file) : - sf = os.path.abspath (source_file) - global env_source_list - env_source_list += [sf] - else : - raise RuntimeError ("no file " + source_file) - -def has_virtual_cores (yes_or_no) : - global b_vcores - b_vcores = yes_or_no - -def get_node_list () : - node_dict = os.getenv('SLURM_JOB_NODELIST') - ret = sp.check_output ("scontrol show hostnames " + node_dict, shell = True).rstrip() - ret = ret.decode(encoding_sys) - return ret.split('\n') - -def get_core_per_node () : - ncpu = os.cpu_count() - global b_vcores - if b_vcores : - ncpu = ncpu // 2 - return ncpu - -def cmd_source () : - global env_source_list - cmd = "" - for ii in env_source_list : - cmd += "source " + ii + ";" - return cmd - -def exec_cmd (node, - cmd, - cmd_dir_, - cmd_args) : - cmd_dir = os.path.abspath(cmd_dir_) - run_cmd = "" - run_cmd += cmd_source() - run_cmd += "cd " + cmd_dir + ";" - run_cmd += cmd + " " + cmd_args - ssh_run = 'ssh %s "%s" 2>/dev/null' % (node, run_cmd) - return sp.Popen(ssh_run, shell = True) - - -# # nlist = get_node_list() -# # print (nlist) -# cpnode = get_core_per_node() -# print (cpnode) -# # add_source_file ('a') -# # add_source_file ('b') -# print (env_source_list) -# cmd = cmd_source () -# print (cmd) -# sp.check_call (cmd, shell = True) - -# p = exec_cmd("localhost", "ls", "~/study", "-lt") -# p.wait() diff --git a/strm/ener.py b/strm/ener.py deleted file mode 100644 index b527c3d4..00000000 --- a/strm/ener.py +++ /dev/null @@ -1,64 +0,0 @@ -#!/usr/bin/env python3 - -import os -import argparse -import numpy as np -import subprocess as sp -import libstring as libs - -def main () : - parser = argparse.ArgumentParser( - description="*** Compute the free energy along a string. ***") - - parser.add_argument('string_folder', type = str, - help='The folder of the string to be computed.') - parser.add_argument('-o', '--output', default = "energy.out", - help='The output energy in string folder.') - - args = parser.parse_args() - - string_file = args.string_folder + "/string.out" - string_force = args.string_folder + "/force.out" - if not os.path.exists (string_file) : - raise RuntimeError ("cannot find string file " + string_file) - if not os.path.exists (string_force) : - raise RuntimeError ("cannot find string force file " + - string_force + - ". maybe the simulation is not finished") - - string = np.loadtxt (string_file) - force = np.loadtxt (string_force) - numb_node = string.shape[0] - dim = string.shape[1] - - # compute arc (alpha) - alpha_seg = libs.arc_seg (string) - alpha = libs.arc_norm (string) - - # integrate the energy - energy = np.zeros (alpha.shape) - tagent = libs.compute_string_tegent (alpha, string) - for ii in range (1, numb_node) : - v0 = np.dot (tagent[ii-1], force[ii-1]) - v1 = np.dot (tagent[ii] , force[ii] ) - vn = force[ii] - v1 * tagent[ii] - # print (str(v1) + - # " t: " + str(v1 * tagent[ii]) + - # " |t|: " + str(np.sqrt(np.dot(v1 * tagent[ii], v1 * tagent[ii]))) + - # " n: " + str(vn) + - # " |n|: " + str(np.sqrt(np.dot(vn,vn))) + - # " t.n: " + str(np.dot(v1 * tagent[ii], vn)) - # ) - de = 0.5 * (v0 + v1) * alpha_seg[ii] - energy[ii] = energy[ii-1] - de - - new_shape = np.array ([alpha.shape[0], 2]) - result = np.zeros (new_shape) - result[:,0] = alpha - result[:,1] = energy - string_energy = args.string_folder + "/" + args.output - np.savetxt (string_energy, result) - -if __name__ == "__main__": - main () - diff --git a/strm/init.py b/strm/init.py deleted file mode 100644 index 853ebf05..00000000 --- a/strm/init.py +++ /dev/null @@ -1,67 +0,0 @@ -#!/usr/bin/env python3 - -import os -import re -import shutil -import json -import argparse -import numpy as np -import subprocess as sp -import glob -import logging -import librun as libr -import libstring as libs - -import MachineLocal, MachineSlurm - -from strm import * - -def run_iter (json_file) : - fp = open (json_file, 'r') - jdata = json.load (fp) - numb_iter = jdata["numb_iter"] - tol = jdata["tol_diff"] - init_method = jdata["init_method"] - record = "record.strm" - numb_task = 5 - max_tasks = 1000000 - - iter_rec = [0, -1] - if os.path.isfile (record) : - with open (record) as frec : - for line in frec : - iter_rec = [int(x) for x in line.split()] - logging.info ("continue from iter %03d task %02d" % (iter_rec[0], iter_rec[1])) - - if iter_rec[0] * max_tasks + iter_rec[1] >= 0 : - return - ii = 0 - jj = 0 - if init_method == "confs_linear" : - libr.log_iter ("init_string with confs_linear", ii, jj) - init_string_confs_linear(json_file) - libr.log_iter ("equi_string with confs_linear", ii, jj) - equi_0_serial (json_file) - elif init_method == "resample_old" : - libr.log_iter ("init_string with resample_old", ii, jj) - init_string_resample_old(json_file) - libr.log_iter ("equi_string with resample_old", ii, jj) - equi_old_string_parallel (json_file) - else : - raise RuntimeError("unknown init method: " + init_method) - libr.record_iter (record, ii, jj) - -def _main(): - parser = argparse.ArgumentParser() - parser.add_argument("JSON", type=str, - help="The json parameter") - args = parser.parse_args() - - logging.basicConfig (level=logging.INFO, format='%(asctime)s %(message)s') - - logging.info ("start running") - run_iter (args.JSON) - logging.info ("finished!") - -if __name__ == '__main__': - _main() diff --git a/strm/librun.py b/strm/librun.py deleted file mode 100644 index e9dee28c..00000000 --- a/strm/librun.py +++ /dev/null @@ -1,128 +0,0 @@ -#!/usr/bin/env python3 - -import os, re, time, logging, shutil -import numpy as np - -iter_format = "%06d" -task_format = "%02d" -log_iter_head = "iter " + iter_format + " task " + task_format + ": " - -def make_iter_name (iter_index) : - return "iter." + (iter_format % iter_index) - -def record_iter (record, ii, jj) : - with open (record, "a") as frec : - frec.write ("%d %d\n" % (ii, jj)) - -def log_iter (task, ii, jj) : - logging.info ((log_iter_head + "%s") % (ii, jj, task)) - -def repeat_to_length(string_to_expand, length): - ret = "" - for ii in range (length) : - ret += string_to_expand - return ret - -def log_task (message) : - header = repeat_to_length (" ", len(log_iter_head % (0, 0))) - logging.info (header + message) - -def replace (file_name, pattern, subst) : - file_handel = open (file_name, 'r') - file_string = file_handel.read () - file_handel.close () - file_string = ( re.sub (pattern, subst, file_string) ) - file_handel = open (file_name, 'w') - file_handel.write (file_string) - file_handel.close () - -def make_grompp_res (gro_file, nsteps, frame_freq) : - replace (gro_file, "nsteps.*=.*", "nsteps = %d" % nsteps) - replace (gro_file, "nstxout.*=.*", "nstxout = %d" % 0) - replace (gro_file, "nstvout.*=.*", "nstvout = %d" % 0) - replace (gro_file, "nstfout.*=.*", "nstfout = %d" % 0) - replace (gro_file, "nstenergy.*=.*", "nstenergy = %d" % 0) - -def make_grompp_res_equi (gro_file, nsteps, frame_freq, dt) : - replace (gro_file, "nsteps.*=.*", "nsteps = %d" % nsteps) - replace (gro_file, "dt.*=.*", "dt = %f" % dt) - replace (gro_file, "nstxout.*=.*", "nstxout = %d" % 0) - replace (gro_file, "nstvout.*=.*", "nstvout = %d" % 0) - replace (gro_file, "nstfout.*=.*", "nstfout = %d" % 0) - replace (gro_file, "nstenergy.*=.*", "nstenergy = %d" % 0) - -def copy_file_list (file_list, from_path, to_path) : - for jj in file_list : - if os.path.isfile(from_path + jj) : - shutil.copy (from_path + jj, to_path) - elif os.path.isdir(from_path + jj) : - shutil.copytree (from_path + jj, to_path + jj) - -def create_path (path) : - if os.path.isdir(path) : - dirname = os.path.dirname(path) - counter = 0 - while True : - bk_dirname = dirname + ".bk%03d" % counter - if not os.path.isdir(bk_dirname) : - shutil.move (dirname, bk_dirname) - break - counter += 1 - os.makedirs (path) - -def cmd_append_log (cmd, - log_file) : - ret = cmd - ret = ret + " 1> " + log_file - ret = ret + " 2> " + log_file - return ret - -def list_to_arg (mylist) : - return np.array2string(mylist, - formatter={'float_kind':lambda x: "%.6f" % x}).replace("[","").replace("]","").replace("\n"," ") - -def exec_hosts (machine_env, - cmd, - work_thread, - task_dirs, - task_args = None) : - ntasks = len(task_dirs) - if task_args != None : - assert ntasks == len(task_args) or len(task_args) == 1 - if len(task_args) == 1 : - tmp_arg = task_args[0] - task_args = [tmp_arg for ii in range(ntasks)] - else : - task_args = ["" for ii in range(ntasks)] - assert ntasks == len(task_args) - - host_list = machine_env.get_node_list() - nnode = len(host_list) - ntpnode = machine_env.get_core_per_node() - nsource = ntpnode * nnode - numb_jobs = (nsource // work_thread) - task_chunks = [task_dirs[i:i + numb_jobs] for i in range(0, ntasks, numb_jobs)] - args_chunks = [task_args[i:i + numb_jobs] for i in range(0, ntasks, numb_jobs)] - nbatch = len(task_chunks) - assert nbatch == len(args_chunks) - - base_path = os.getcwd() + "/" - for ii in range(nbatch) : - task_batch = task_chunks[ii] - args_batch = args_chunks[ii] - ps = [] - for jj in range(len(task_batch)) : - work_path = task_batch[jj] - work_args = args_batch[jj] - host = host_list[jj % nnode] - os.chdir(work_path) - work_name = os.path.basename (os.getcwd()) - os.chdir(base_path) - logging.info(("%s %03d %s: %s %s" % (host, ii, work_name, cmd, work_args))) - ps.append(machine_env.exec_cmd(host, cmd, work_path, work_args)) - while True : - if not(any(p.wait() for p in ps)) : - break - time.sleep(1) - - diff --git a/strm/libstring.py b/strm/libstring.py deleted file mode 100644 index 56ae5c24..00000000 --- a/strm/libstring.py +++ /dev/null @@ -1,105 +0,0 @@ -#!/usr/bin/env python3 - -import numpy as np -from scipy.interpolate import interp1d -from scipy.optimize import bisect - -global_line = 0 -global_mapping = None - -def arc_seg (string) : - ### compute arc (alpha) segments - numb_node = string.shape[0] - alpha_seg = np.zeros (numb_node) - alpha_seg[0] = 0 - for jj in range (1, numb_node): - alpha_seg[jj] = np.linalg.norm (string[jj] - string[jj-1]) - return alpha_seg - -def arc (string) : - ### compute arc parameter - alpha_seg = arc_seg (string) - alpha = np.cumsum (alpha_seg) - return alpha - -def arc_norm (string) : - ### compute normalized arc parameter - alpha = arc (string) - alpha = alpha / alpha[-1] - return alpha - -def __solve_func (x) : - return global_mapping(x) - global_line - -def resample_string (string_, - new_numb_node, - weighting_ = [[0, 1], [1, 1]]) : - string = string_ - global global_line - global global_mapping - - # build the smth string - alpha = arc_norm (string) - smooth_str = interp1d (alpha, string, axis=0, kind="linear") - - # smooth weight - weighting = np.array(weighting_) - smt_w = interp1d (weighting[:,0], (weighting[:,1]), axis=0, kind="linear") - - # mapping points - numb_resp = 101 - mapping_point = np.linspace (0, 1, numb_resp) - weight_val = smt_w (mapping_point) - mapping_cum = np.linspace (0, 1, numb_resp) - for ii in range (1,numb_resp) : - mapping_cum[ii] = 0.5 * (weight_val[ii] + weight_val[ii-1]) - mapping_cum = np.cumsum (mapping_cum) - mapping_cum = mapping_cum / mapping_cum[-1] - mapping = interp1d (mapping_point, mapping_cum, axis=0, kind="cubic") - global_mapping = mapping - - # build new string - alpha_eq = np.linspace (0, 1, new_numb_node) - alpha_new = np.linspace (0, 1, new_numb_node) - for ii in range(alpha_eq.shape[0]) : - if (ii == 0) : - alpha_new[ii] = 0 - else : - if (ii == alpha_eq.shape[0] - 1): - alpha_new[ii] = 1 - else : - global_line = alpha_eq[ii] - alpha_new[ii] = bisect (__solve_func, 0, 1) - return smooth_str (alpha_new) - -def string_update_rhs (compute_force, - dt, - step, - string): - """ compute the dt * force """ - return dt * compute_force (step, string) - -def update_string_Euler (compute_force, - dt, - step, - string): - incr = string_update_rhs (compute_force, dt, step, string) - return string + incr - -def compute_string_tegent (alpha, - string, - delta_a = 0.001 - ): - """ compute the tangent vector of the string, it is normalized """ - tangent = np.zeros (string.shape) - numb_node = string.shape[0] - dim = string.shape[1] - smooth_str = interp1d (alpha, string, axis=0, kind="cubic") - tangent[0] = ( smooth_str(alpha[ 0] + delta_a) - smooth_str(alpha[ 0]) ) / delta_a - tangent[-1] = ( smooth_str(alpha[-1]) - smooth_str(alpha[-1] - delta_a) ) / delta_a - for ii in range (1, numb_node-1): - tangent[ii] = ( smooth_str(alpha[ii] + delta_a) - smooth_str(alpha[ii] - delta_a ) ) / (delta_a * 2.) - norm_t = np.sqrt (np.sum(np.multiply (tangent, tangent), axis=1)) - for ii in range (numb_node): - tangent[ii] = tangent[ii] / norm_t[ii] - return tangent diff --git a/strm/param.json b/strm/param.json deleted file mode 100644 index 223f3004..00000000 --- a/strm/param.json +++ /dev/null @@ -1,33 +0,0 @@ -{ - "_comment": "Gromacs settings", - "gmx_prep": "gmx grompp", - "gmx_run": "gmx mdrun", - - "_comment": "string parameter", - "numb_iter": 200, - "tol_diff": 1e-1, - - "_comment": "string init method", - "_comment": "init_method can be confs_linear, resample_old", - "init_method": "confs_linear", - "init_method": "resample_old", - "init_start_conf": "start.gro", - "init_end_conf": "end.gro", - "old_string_path": "../000033.003-000010.007/iter.000080", - "numb_discr": 55, - - "_comment": "00.res", - "res_equi_nsteps": 50000, - "res_equi_dt": 0.002, - "res_nsteps": 50000, - "res_frame_freq": 5, - "res_cmpf_error": false, - - "_comment": "string method", - "str_dt": 1e-3, - - "_comment": "system resources", - "res_thread": 1, - - "_comment": "That's all" -} diff --git a/strm/strm.py b/strm/strm.py deleted file mode 100644 index 375fddd8..00000000 --- a/strm/strm.py +++ /dev/null @@ -1,482 +0,0 @@ -#!/usr/bin/env python3 - -import os -import re -import shutil -import json -import argparse -import numpy as np -import subprocess as sp -import glob -import logging -import librun as libr -import libstring as libs - -import MachineLocal, MachineSlurm - -exec_machine = MachineLocal - -template_path = os.path.abspath("./template") - -res_name="00.resMD" -res_files=["cmpf.sh", "cmpf.py", "mkres.sh", "plumed.res.templ", "tools"] -res_plm = "plumed.res.dat" - -mol_name="mol" -mol_files=["grompp.mdp", "topol.top", "angle.ndx", "angle.sh"] -conf_angle_files = ["angle.ndx", "conf.ang.sh"] -string_equi_conf_files = ["grompp.mdp", "topol.top"] - -def cvt_conf_angle (conf_file) : - base_path = os.getcwd() + "/" - mol_path = template_path + "/" + mol_name + "/" - conf_file_path = os.path.abspath (conf_file) - - conf_angle_path = base_path + "conf_angle_tmp" + "/" - libr.create_path (conf_angle_path) - libr.copy_file_list (conf_angle_files, mol_path, conf_angle_path) - - os.chdir (conf_angle_path) - sp.check_call ("./conf.ang.sh " + conf_file_path + " > /dev/null", shell = True) - ang = np.loadtxt ("angle.rad.out") - os.chdir (base_path) - shutil.rmtree (conf_angle_path) - - return ang - -def init_linear_string (node_start, node_end, numb_node): - """ init a linear string between the start and end nodes. """ - dim = np.size(node_start) - if dim != np.size(node_end): - raise NameError ('The dimention of starting and ending nodes of the string should match!') - string = np.zeros ((dim, numb_node)) - for ii in range (dim): - string [ii] = np.linspace (node_start[ii], node_end[ii], numb_node) - return string.T - -def make_string (iter_index, - string) : - iter_name = libr.make_iter_name (iter_index) - base_path = os.getcwd() + "/" - string_path = base_path + iter_name + "/" - libr.create_path (string_path) - - os.chdir (string_path) - np.savetxt ("string.out", string) - os.chdir (base_path) - -def equi_0_serial (json_file) : - fp = open (json_file, 'r') - jdata = json.load (fp) - equi_nsteps = jdata["res_equi_nsteps"] - equi_dt = jdata["res_equi_dt"] - init_start_conf = jdata["init_start_conf"] - start_conf_name = os.path.basename(init_start_conf) - gmx_prep = jdata["gmx_prep"] - gmx_run = jdata["gmx_run"] - iter_index = 0 - frame_freq = 0 - gmx_prep_log = "gmx_grompp.log" - gmx_run_log = "gmx_mdrun.log" - - base_path = os.getcwd() + "/" - iter_name = libr.make_iter_name (iter_index) - string_path = base_path + iter_name + "/" - res_path = string_path + res_name + ".equi" + "/" - templ_mol_path = template_path + "/" + mol_name + "/" - templ_res_path = template_path + "/" + res_name + "/" - - libr.create_path (res_path) - - string = np.loadtxt (string_path + "string.out") - numb_node = string.shape[0] - - # case of node 0 - node_name = "%06d" % 0 - work_path = res_path + node_name + "/" - libr.create_path(work_path) - libr.copy_file_list(res_files, templ_res_path, work_path) - libr.copy_file_list(string_equi_conf_files, templ_mol_path, work_path) - libr.copy_file_list([init_start_conf], base_path, work_path) - os.chdir(work_path) - if not os.path.isfile("conf.gro") : - os.symlink(start_conf_name, "conf.gro") - os.chdir(base_path) - ## equi simul - os.chdir (work_path) - arg_str = libr.list_to_arg(string[0]) - sp.check_call("./mkres.sh " + arg_str, shell = True) - libr.log_task ("./mkres.sh " + arg_str) - libr.make_grompp_res_equi("grompp.mdp", equi_nsteps, frame_freq, equi_dt) - libr.replace (work_path + res_plm, "STRIDE=[^ ]* ", "STRIDE=%d " % frame_freq) - gmx_prep_cmd = gmx_prep - gmx_run_cmd = gmx_run + " -nt 1 " + " -plumed " + res_plm - gmx_prep_cmd = libr.cmd_append_log (gmx_prep_cmd, gmx_prep_log) - gmx_run_cmd = libr.cmd_append_log (gmx_run_cmd, gmx_prep_log) - libr.log_task(gmx_prep_cmd) - sp.check_call(gmx_prep_cmd, shell = True) - libr.log_task(gmx_run_cmd) - sp.check_call(gmx_run_cmd, shell = True) - os.chdir(base_path) - - for ii in range (1, numb_node) : - prev_node_name = "%06d" % (ii-1) - node_name = "%06d" % ii - work_path = res_path + node_name + "/" - libr.create_path(work_path) - libr.copy_file_list(res_files, templ_res_path, work_path) - libr.copy_file_list(string_equi_conf_files, templ_mol_path, work_path) - os.symlink(work_path + "../" + prev_node_name + "/confout.gro", work_path + "/conf.gro") - ## equi simul - os.chdir (work_path) - arg_str = libr.list_to_arg(string[ii]) - libr.log_task("./mkres.sh " + arg_str) - sp.check_call("./mkres.sh " + arg_str, shell = True) - libr.make_grompp_res_equi("grompp.mdp", equi_nsteps, frame_freq, equi_dt) - libr.replace(work_path + res_plm, "STRIDE=[^ ]* ", "STRIDE=%d " % frame_freq) - gmx_prep_cmd = gmx_prep - gmx_run_cmd = gmx_run + " -nt 1 " + " -plumed " + res_plm - gmx_prep_cmd = libr.cmd_append_log(gmx_prep_cmd, gmx_prep_log) - gmx_run_cmd = libr.cmd_append_log(gmx_run_cmd, gmx_prep_log) - libr.log_task(gmx_prep_cmd) - sp.check_call(gmx_prep_cmd, shell = True) - libr.log_task(gmx_run_cmd) - sp.check_call(gmx_run_cmd, shell = True) - os.chdir(base_path) - -def equi_old_string_parallel (json_file) : - fp = open (json_file, 'r') - jdata = json.load (fp) - equi_nsteps = jdata["res_equi_nsteps"] - equi_dt = jdata["res_equi_dt"] - old_string_path = jdata["old_string_path"] - assert os.path.isdir(old_string_path) - iter_index = 0 - frame_freq = 0 - - old_string_path = os.path.abspath(old_string_path) + "/" - base_path = os.getcwd() + "/" - iter_name = libr.make_iter_name (iter_index) - new_string_path = base_path + iter_name + "/" - res_path = new_string_path + res_name + ".equi" + "/" - templ_mol_path = template_path + "/" + mol_name + "/" - templ_res_path = template_path + "/" + res_name + "/" - - old_string = np.loadtxt(old_string_path + "string.out") - new_string = np.loadtxt(new_string_path + "string.out") - old_numb_nodes = old_string.shape[0] - new_numb_nodes = new_string.shape[0] - - for ii in range(new_numb_nodes) : - # create working dir - node_name = "%06d" % ii - work_path = res_path + node_name + "/" - libr.create_path(work_path) - libr.copy_file_list(res_files, templ_res_path, work_path) - libr.copy_file_list(string_equi_conf_files, templ_mol_path, work_path) - # find the minimal dist old node - min_indx = 0 - min_dist = np.linalg.norm(new_string[ii] - old_string[min_indx]) - for jj in range(1, old_numb_nodes): - dist = np.linalg.norm(new_string[ii] - old_string[jj]) - if dist < min_dist : - min_indx = jj - min_dist = dist - init_node_path = old_string_path + res_name + "/" + ("%06d"%min_indx) + "/" - # link confs - os.symlink(init_node_path + "/confout.gro", work_path + "/conf.gro") - # setup working dir - os.chdir (work_path) - arg_str = libr.list_to_arg(new_string[ii]) - libr.log_task("./mkres.sh " + arg_str) - sp.check_call("./mkres.sh " + arg_str, shell = True) - libr.make_grompp_res_equi("grompp.mdp", equi_nsteps, frame_freq, equi_dt) - libr.replace(work_path + res_plm, "STRIDE=[^ ]* ", "STRIDE=%d " % frame_freq) - os.chdir(base_path) - - run_res(0, json_file, ".equi") - -def make_res_x (iter_index, - json_file) : - fp = open (json_file, 'r') - jdata = json.load (fp) - nsteps = jdata["res_nsteps"] - gmx_prep = jdata["gmx_prep"] - gmx_run = jdata["gmx_run"] - frame_freq = jdata["res_frame_freq"] - - base_path = os.getcwd() + "/" - string_path = base_path + libr.make_iter_name(iter_index) + "/" - string_equi_path = base_path + libr.make_iter_name(iter_index-1) + "/" - res_path = string_path + res_name + "/" - if iter_index == 0: - res_equi_path = string_path + res_name + ".equi" + "/" - else : - res_equi_path = string_equi_path + res_name + "/" - templ_mol_path = template_path + "/" + mol_name + "/" - templ_res_path = template_path + "/" + res_name + "/" - - libr.create_path (res_path) - - string = np.loadtxt (string_path + "string.out") - numb_node = string.shape[0] - - task_dirs = [] - task_args = [] - for ii in range (0, numb_node) : - node_name = "%06d" % ii - work_path = res_path + node_name + "/" - equi_path = res_equi_path + node_name + "/" - libr.create_path(work_path) - libr.copy_file_list(res_files, templ_res_path, work_path) - libr.copy_file_list(mol_files, templ_mol_path, work_path) - os.symlink(equi_path + "confout.gro", work_path + "conf.gro") - ## simul - arg_str = libr.list_to_arg(string[ii]) - # libr.log_task ("./mkres.sh " + arg_str) - # sp.check_call("./mkres.sh " + arg_str, shell = True) - task_dirs.append(work_path) - task_args.append(arg_str) - - global exec_machine - libr.exec_hosts (exec_machine, "./mkres.sh", 1, task_dirs, task_args) - - for ii in range (0, numb_node) : - node_name = "%06d" % ii - work_path = res_path + node_name + "/" - os.chdir (work_path) - libr.make_grompp_res("grompp.mdp", nsteps, frame_freq) - libr.replace (work_path + res_plm, "STRIDE=[^ ]* ", "STRIDE=%d " % frame_freq) - os.chdir(base_path) - -def make_res (iter_index, - json_file): - make_res_x (iter_index, json_file) - -def run_res (iter_index, - json_file, - res_name_suffix = "") : - fp = open (json_file, 'r') - jdata = json.load (fp) - gmx_prep = jdata["gmx_prep"] - gmx_run = jdata["gmx_run"] - res_thread = jdata["res_thread"] - gmx_run = gmx_run + (" -nt %d " % res_thread) - gmx_run = gmx_run + " -plumed " + res_plm - gmx_prep_log = "gmx_grompp.log" - gmx_run_log = "gmx_mdrun.log" - gmx_prep_cmd = libr.cmd_append_log (gmx_prep, gmx_prep_log) - gmx_run_cmd = libr.cmd_append_log (gmx_run, gmx_run_log) - - iter_name = libr.make_iter_name (iter_index) - res_path = iter_name + "/" + res_name + res_name_suffix + "/" - base_path = os.getcwd() + "/" - - if not os.path.isdir (res_path) : - raise RuntimeError ("do not see any restrained simulation (%s)." % res_path) - - all_task = glob.glob(res_path + "/[0-9]*[0-9]") - all_task.sort() - - # run_node_tasks(max_thread, 1, all_task, gmx_prep_cmd) - # run_node_tasks(max_thread, res_thread, all_task, gmx_run_cmd) - global exec_machine - libr.exec_hosts (exec_machine, gmx_prep_cmd, 1, all_task, None) - libr.exec_hosts (exec_machine, gmx_run_cmd, res_thread, all_task, None) - -def post_res (iter_index, - json_file) : - fp = open (json_file, 'r') - jdata = json.load (fp) - res_cmpf_error = jdata["res_cmpf_error"] - - iter_name = libr.make_iter_name (iter_index) - res_path = iter_name + "/" + res_name + "/" - base_path = os.getcwd() + "/" - string_path = base_path + iter_name + "/" - if not os.path.isdir (res_path) : - raise RuntimeError ("do not see any restrained simulation (%s)." % res_path) - - all_task = glob.glob(res_path + "/[0-9]*[0-9]") - all_task.sort() - if res_cmpf_error : - cmpf_cmd = "./cmpf.sh" - else : - cmpf_cmd = "./cmpf.py" - cmpf_log = "cmpf.log" - cmpf_cmd = libr.cmd_append_log (cmpf_cmd, cmpf_log) - - global exec_machine - libr.exec_hosts (exec_machine, cmpf_cmd, 1, all_task, None) - - centers = [] - force = [] - ndim = 0 - for work_path in all_task: - os.chdir (work_path) - this_centers = np.loadtxt ('centers.out') - centers = np.append (centers, this_centers) - this_force = np.loadtxt ('force.out') - force = np.append (force, this_force) - ndim = this_force.size - assert (ndim == this_centers.size), "center size is diff to force size in " + work_path - os.chdir(base_path) - - centers = np.reshape (centers, [-1, ndim]) - force = np.reshape (force, [-1, ndim]) - data = np.concatenate ((centers, force), axis = 1) - np.savetxt (res_path + 'data.raw', data, fmt = "%.6e") - # added this one... - np.savetxt (string_path + 'force.out', force, fmt = "%.6e") - - norm_force = np.linalg.norm (force, axis = 1) - libr.log_task ("min|f| = %e max|f| = %e avg|f| = %e" % - (np.min(norm_force), np.max(norm_force), np.average(norm_force))) - -def compute_force (iter_index, - string_) : - base_path = os.getcwd() + "/" - iter_name = libr.make_iter_name (iter_index) - string_path = base_path + iter_name + "/" - string = np.loadtxt (string_path + "string.out") - norm_diff = np.linalg.norm (string_ - string) - if (norm_diff > 1e-5) : - raise RuntimeError ("inconsistent string") - return np.loadtxt (string_path + "force.out") - -def update_string (iter_index, - json_file) : - fp = open (json_file, 'r') - jdata = json.load (fp) - dt = jdata["str_dt"] - weighting = [[0, 1], [1, 1]] - key = "string_weight" - if key in jdata.keys() : - weighting = jdata[key] - - base_path = os.getcwd() + "/" - iter_name = libr.make_iter_name (iter_index) - string_path = base_path + iter_name + "/" - string = np.loadtxt (string_path + "string.out") - numb_node = string.shape[0] - - old_string = libs.resample_string (string, numb_node, weighting) - new_string = libs.update_string_Euler (compute_force, dt, iter_index, string) - new_string = libs.resample_string (new_string, numb_node, weighting) - - make_string (iter_index + 1, new_string) - - return np.linalg.norm (old_string - new_string) - -def init_string_confs_linear (json_file) : - fp = open (json_file, 'r') - jdata = json.load (fp) - init_start_conf = jdata["init_start_conf"] - init_end_conf = jdata["init_end_conf"] - numb_discr = jdata["numb_discr"] - numb_nodes = numb_discr + 1 - - startn = (cvt_conf_angle (init_start_conf)) - endn = (cvt_conf_angle (init_end_conf)) - - ndim = len(startn) - for ii in range(ndim) : - diff = startn[ii] - endn[ii] - if diff < - np.pi: - startn[ii] += 2. * np.pi - elif diff >= np.pi: - startn[ii] -= 2. * np.pi - - string = init_linear_string (startn, endn, numb_nodes) - ii = 0 - make_string(ii, string) - -def init_string_resample_old (json_file) : - fp = open (json_file, 'r') - jdata = json.load (fp) - old_string_path = jdata["old_string_path"] - assert os.path.isdir(old_string_path) - old_string_path = os.path.abspath(old_string_path) + "/" - numb_discr = jdata["numb_discr"] - numb_nodes = numb_discr + 1 - weighting = [[0, 1], [1, 1]] - key = "string_weight" - if key in jdata.keys() : - weighting = jdata[key] - - old_string = np.loadtxt(old_string_path + "string.out") - string = libs.resample_string(old_string, numb_nodes, weighting) - ii = 0 - make_string(ii, string) - -def run_iter (json_file) : - fp = open (json_file, 'r') - jdata = json.load (fp) - numb_iter = jdata["numb_iter"] - tol = jdata["tol_diff"] - init_method = jdata["init_method"] - numb_node = jdata["numb_discr"] + 1 - record = "record.strm" - numb_task = 5 - max_tasks = 1000000 - - iter_rec = [0, -1] - if os.path.isfile (record) : - with open (record) as frec : - for line in frec : - iter_rec = [int(x) for x in line.split()] - logging.info ("continue from iter %03d task %02d" % (iter_rec[0], iter_rec[1])) - - for ii in range (numb_iter) : - for jj in range (numb_task) : - if ii * max_tasks + jj <= iter_rec[0] * max_tasks + iter_rec[1] : - continue - if jj == 0 : - if ii == 0: - if init_method == "confs_linear" : - libr.log_iter ("init_string with confs_linear", ii, jj) - init_string_confs_linear(json_file) - libr.log_iter ("equi_string with confs_linear", ii, jj) - equi_0_serial (json_file) - elif init_method == "resample_old" : - libr.log_iter ("init_string with resample_old", ii, jj) - init_string_resample_old(json_file) - libr.log_iter ("equi_string with resample_old", ii, jj) - equi_old_string_parallel (json_file) - else : - raise RuntimeError("unknown init method: " + init_method) - elif jj == 1: - libr.log_iter ("make_res", ii, jj) - make_res (ii, json_file) - elif jj == 2 : - libr.log_iter ("run_res", ii, jj) - run_res (ii, json_file) - elif jj == 3 : - libr.log_iter ("post_res", ii, jj) - post_res (ii, json_file) - elif jj == 4 : - diff = update_string (ii, json_file) - diff /= np.sqrt(numb_node) - libr.log_iter (("update_string with diff %e" % diff), ii, jj) - if diff < tol : - libr.log_iter ("string converged", ii, jj) - return - else : - raise RuntimeError ("unknow task %d, something wrong" % jj) - - libr.record_iter (record, ii, jj) - -def _main(): - parser = argparse.ArgumentParser() - parser.add_argument("JSON", type=str, - help="The json parameter") - args = parser.parse_args() - - logging.basicConfig (level=logging.INFO, format='%(asctime)s %(message)s') - - logging.info ("start running") - run_iter (args.JSON) - logging.info ("finished!") - -if __name__ == '__main__': - _main() diff --git a/tests/eval.py b/tests/eval.py deleted file mode 100644 index 79f97729..00000000 --- a/tests/eval.py +++ /dev/null @@ -1,127 +0,0 @@ -#!/usr/bin/env python3 - -import re -import os -import sys -import argparse -import numpy as np -import tensorflow as tf - -kbT = (8.617343E-5) * 300 -beta = 1.0 / kbT -f_cvt = 96.485 - -def load_graph(frozen_graph_filename, - prefix = 'load'): - # We load the protobuf file from the disk and parse it to retrieve the - # unserialized graph_def - with tf.gfile.GFile(frozen_graph_filename, "rb") as f: - graph_def = tf.GraphDef() - graph_def.ParseFromString(f.read()) - - # Then, we can use again a convenient built-in function to import a graph_def into the - # current default Graph - with tf.Graph().as_default() as graph: - tf.import_graph_def( - graph_def, - input_map=None, - return_elements=None, - name=prefix, - op_dict=None, - producer_op_list=None - ) - return graph - -def test_ef (sess, xx) : - graph = sess.graph - - inputs = graph.get_tensor_by_name ('load/inputs:0') - o_energy= graph.get_tensor_by_name ('load/o_energy:0') - o_forces= graph.get_tensor_by_name ('load/o_forces:0') - - cv_dim = xx.shape[1] - zero4 = np.zeros ([xx.shape[0], cv_dim]) - data_inputs = np.concatenate ((xx, zero4), axis = 1) - feed_dict_test = {inputs: data_inputs} - - data_ret = sess.run ([o_energy, o_forces], feed_dict = feed_dict_test) - return data_ret[0], data_ret[1] - - -def compute_std (forces) : - nmodels = forces.shape[0] - nframes = forces.shape[1] - ncomps = forces.shape[2] - - stds = [] - for ii in range (nframes) : - # print ( forces[0, ii], forces[1, ii], forces[2, ii], forces[3, ii]) - avg_std = 0 - for jj in range (ncomps) : - mystd = np.std (forces[:, ii, jj]) - avg_std += mystd * mystd - avg_std = np.sqrt (avg_std / float(ncomps)) - stds.append (avg_std) - - # avg_f = np.average (forces, axis = 0) - # norm_force = np.linalg.norm(avg_f, axis = 1) - # print (norm_force) - # print (np.average (norm_force)) - # print (stds) - # print (np.max(stds), np.average(stds), np.std(stds)) - # rel = stds / norm_force - # print (rel) - # print (np.max(rel), np.average(rel), np.std(rel)) - return np.array (stds) - - -def _main () : - parser = argparse.ArgumentParser() - parser.add_argument("-m", "--models", default=[], nargs = '*', type=str, - help="Frozen models file to test") - parser.add_argument("-d", "--data", type=str, - help="The data for test") - parser.add_argument("-D", "--cv-dim", type=int, - help="The dim of CV") - args = parser.parse_args() - - models = args.models - cv_dim = args.cv_dim - data_ = np.loadtxt (args.data) - assert (data_.shape[1] >= cv_dim), "the data size should be larger than the CV dim size" - data = data_[:,:cv_dim] - nframes = data.shape[0] - - energies = [] - forces = [] - for ii in models : - graph = load_graph (ii) - with tf.Session(graph = graph) as sess: - ee, ff = test_ef (sess, data) - energies = np.append (energies, ee) - forces = np.append (forces, ff) - # if len(forces) == 0 : - # forces = np.array ([ff]) - # else : - # forces = np.concatenate (forces, np.array([ff])) - - energies = np.reshape (energies, [len(models), nframes, 1]) - forces = np.reshape (forces, [len(models), nframes, cv_dim]) - energies *= f_cvt - forces *= f_cvt - norm_f = np.linalg.norm (forces, axis = 2) - - for ii in range(len(models)) : - energies[ii] -= energies[ii][0][0] - -# print (energies) - ae = np.average((energies), axis = 0) -# ad = np.std((energies), axis = 0) / np.sqrt(len(models)-1) - ad = np.std((energies), axis = 0) - res = np.concatenate ((ae - ae[0], ad), axis = 1) - print (forces) - print (res) - np.savetxt ('fe.out', res) - -if __name__ == '__main__': - _main() diff --git a/tests/test.py b/tests/test.py deleted file mode 100644 index 28ab89f6..00000000 --- a/tests/test.py +++ /dev/null @@ -1,136 +0,0 @@ -#!/usr/bin/env python3 - -import re -import os -import sys -import argparse -import numpy as np -import tensorflow as tf - -kbT = (8.617343E-5) * 300 -beta = 1.0 / kbT -f_cvt = 96.485 - -def load_graph(frozen_graph_filename, - prefix = 'load'): - # We load the protobuf file from the disk and parse it to retrieve the - # unserialized graph_def - with tf.gfile.GFile(frozen_graph_filename, "rb") as f: - graph_def = tf.GraphDef() - graph_def.ParseFromString(f.read()) - - # Then, we can use again a convenient built-in function to import a graph_def into the - # current default Graph - with tf.Graph().as_default() as graph: - tf.import_graph_def( - graph_def, - input_map=None, - return_elements=None, - name=prefix, - op_dict=None, - producer_op_list=None - ) - return graph - -def test_ef (sess, xx) : - graph = sess.graph - - inputs = graph.get_tensor_by_name ('load/inputs:0') - o_energy= graph.get_tensor_by_name ('load/o_energy:0') - o_forces= graph.get_tensor_by_name ('load/o_forces:0') - - cv_dim = xx.shape[1] - zero4 = np.zeros ([xx.shape[0], cv_dim]) - data_inputs = np.concatenate ((xx, zero4), axis = 1) - feed_dict_test = {inputs: data_inputs} - - data_ret = sess.run ([o_energy, o_forces], feed_dict = feed_dict_test) - return data_ret[0], data_ret[1] - - -def compute_std (forces) : - nmodels = forces.shape[0] - nframes = forces.shape[1] - ncomps = forces.shape[2] - - stds = [] - for ii in range (nframes) : - # print ( forces[0, ii], forces[1, ii], forces[2, ii], forces[3, ii]) - avg_std = 0 - for jj in range (ncomps) : - mystd = np.std (forces[:, ii, jj]) - avg_std += mystd * mystd - avg_std = np.sqrt (avg_std / float(ncomps)) - stds.append (avg_std) - - # avg_f = np.average (forces, axis = 0) - # norm_force = np.linalg.norm(avg_f, axis = 1) - # print (norm_force) - # print (np.average (norm_force)) - # print (stds) - # print (np.max(stds), np.average(stds), np.std(stds)) - # rel = stds / norm_force - # print (rel) - # print (np.max(rel), np.average(rel), np.std(rel)) - return np.array (stds) - - -def _main () : - parser = argparse.ArgumentParser() - parser.add_argument("-m", "--models", default=[], nargs = '*', type=str, - help="Frozen models file to test") - parser.add_argument("-d", "--data", type=str, - help="The data for test") - parser.add_argument("-D", "--cv-dim", type=int, - help="The dim of CV") - args = parser.parse_args() - - models = args.models - cv_dim = args.cv_dim - data_ = np.loadtxt (args.data) - assert (data_.shape[1] >= cv_dim), "the data size should be larger than the CV dim size" - data = data_[:,:cv_dim] - nframes = data.shape[0] - - energies = [] - forces = [] - for ii in models : - graph = load_graph (ii) - with tf.Session(graph = graph) as sess: - ee, ff = test_ef (sess, data) - energies = np.append (energies, ee) - forces = np.append (forces, ff) - # if len(forces) == 0 : - # forces = np.array ([ff]) - # else : - # forces = np.concatenate (forces, np.array([ff])) - - energies = np.reshape (energies, [len(models), nframes, 1]) - forces = np.reshape (forces, [len(models), nframes, cv_dim]) - energies *= f_cvt - forces *= f_cvt - for ii in range(len(models)) : - energies[ii] -= np.max (energies[ii]) - norm_f = np.linalg.norm (forces, axis = 2) - - avg_e_std = compute_std (energies) - avg_f_std = compute_std (forces) - rel_f_std = np.divide (avg_f_std, norm_f[0]) - - ''' - print (energies) - ae = np.average((energies), axis = 0) - ad = np.std((energies), axis = 0) / np.sqrt(len(models)) - res = np.concatenate ((ae - ae[0], ad), axis = 1) - print (res) - ''' - - print ("max_e: %.2e min_e: %.2e diff: %.2e" % (np.max(energies), np.min(energies), np.max(energies) - np.min(energies))) - print ("max_|f|: %.2e min_|f|: %.2e avg_|f|: %.2e" % (np.max(norm_f), np.min(norm_f), np.average(norm_f))) - print ("max_std_e: %.2e min_std_e: %.2e avg_std_e: %.2e" % (np.max(avg_e_std), np.min(avg_e_std), np.average(avg_e_std))) - # print ("max_f : %.2e min f :%.2e diff : %.2e" % (np.max(forces), np.min(forces), np.max(forces) - np.min(forces))) - print ("max_std_f: %.2e min_std_f: %.2e avg_std_f: %.2e" % (np.max(avg_f_std), np.min(avg_f_std), np.average(avg_f_std))) - print ("max_rel_f: %.2e min_rel_f: %.2e avg_rel_f: %.2e" % (np.max(rel_f_std), np.min(rel_f_std), np.average(rel_f_std))) - -if __name__ == '__main__': - _main() diff --git a/tools/angle.sh b/tools/angle.sh deleted file mode 100755 index 72373f31..00000000 --- a/tools/angle.sh +++ /dev/null @@ -1,41 +0,0 @@ -#!/bin/bash - -set -eu - -nalpha=10 -nangle=4 - -rm -f angdist.*.xvg -rm -f angaver.*.xvg - -angcmd="gmx angle" -if test -f traj_comp.xtc; then - file=traj_comp.xtc -else - file=traj.xtc -fi -if test -f traj.trr; then - file=traj.trr -fi - -nalpha_=`echo "$nalpha - 1" | bc` -nalpha_=`printf %02d $nalpha_` -nangle_=`echo "$nangle - 1" | bc` -nangle_=`printf %02d $nangle_` - -for ii in `seq -w 00 $nalpha_`; -do - for jj in `seq -w 00 $nangle_`; - do - code=`echo "$ii * $nangle + $jj" | bc ` - echo doing $ii $jj - echo $code | $angcmd -f $file -n angle.ndx -type dihedral -ov angaver.$ii.$jj.xvg -od angdist.$ii.$jj.xvg -xvg none &> /dev/null - awk '{print $2}' angaver.$ii.$jj.xvg > tmp.$ii.$jj.xvg - done - paste tmp.$ii.*.xvg > angle.deg.$ii.out - rm -f tmp.$ii.*.xvg - python3 -c "import numpy as np; d = np.loadtxt (\"angle.deg.$ii.out\"); np.savetxt (\"angle.rad.$ii.out\", np.reshape(d *0.017453292519943295, [-1,$nangle]), fmt=\"%.6f\")" -done - -paste angle.rad.*.out | tr '\t' ' ' > angle.rad.out -paste angle.deg.*.out | tr '\t' ' ' > angle.deg.out diff --git a/tools/conf.ang.sh b/tools/conf.ang.sh deleted file mode 100755 index e867fc54..00000000 --- a/tools/conf.ang.sh +++ /dev/null @@ -1,39 +0,0 @@ -#!/bin/bash - -set -eu - -file=conf.gro -if test $# -eq 1; then - file=$1 -fi -echo using conf file $file - -nalpha=10 -nangle=2 - -rm -f angdist.*.xvg -rm -f angaver.*.xvg - -angcmd="gmx angle" - -nalpha_=`echo "$nalpha - 1" | bc` -nalpha_=`printf %02d $nalpha_` -nangle_=`echo "$nangle - 1" | bc` -nangle_=`printf %02d $nangle_` - -for ii in `seq -w 00 $nalpha_`; -do - for jj in `seq -w 00 $nangle_`; - do - code=`echo "$ii * $nangle + $jj" | bc ` - echo doing $ii $jj - echo $code | $angcmd -f $file -n angle.ndx -type dihedral -ov angaver.$ii.$jj.xvg -od angdist.$ii.$jj.xvg -xvg none &> /dev/null - awk '{print $2}' angaver.$ii.$jj.xvg > tmp.$ii.$jj.xvg - done - paste tmp.$ii.*.xvg > angle.deg.$ii.out - rm -f tmp.$ii.*.xvg - python3 -c "import numpy as np; d = np.loadtxt (\"angle.deg.$ii.out\"); np.savetxt (\"angle.rad.$ii.out\", np.reshape(d *0.017453292519943295, [-1,$nangle]), fmt=\"%.6f\")" -done - -paste angle.rad.*.out | tr '\t' ' ' > angle.rad.out -paste angle.deg.*.out | tr '\t' ' ' > angle.deg.out diff --git a/tools/gen.anglendx.py b/tools/gen.anglendx.py deleted file mode 100755 index de80e8b0..00000000 --- a/tools/gen.anglendx.py +++ /dev/null @@ -1,71 +0,0 @@ -#!/usr/bin/env python3 - -import argparse -import numpy as np - -# numb_calpha = 10 -# angle_atoms = [ [5,7,9,15], -# [7,9,15,17], -# [6,5,7,9], -# [9,15,17,18] ] - -# def make_angle_def (angle_name, -# angle_atoms, -# idx_cum, -# alpha_idx) : -# mylist = "" -# for ii in range (0,len(angle_atoms)) : -# mylist += " " + str(idx_cum[alpha_idx] + angle_atoms[ii]) -# shifted_name = (prt_shift_fmt % alpha_idx) + "-" + angle_name -# return ("[ " + shifted_name + " ]\n" + -# mylist) - -def make_angle_def (idx_cum, - angle_idxes, - fmt_alpha, - fmt_angle) : - ret = "" - for ii in range(len(idx_cum)) : - for jj in range(len(angle_idxes)) : - angle_print = (fmt_alpha % ii) + "-" + (fmt_angle % jj) - mylist = "" - for kk in angle_idxes[jj] : - mylist += " " + str(idx_cum[ii] + kk) - ret += "[ " + angle_print + " ]\n" - ret += mylist - ret += "\n" - return ret - -def make_shift_cum (numb_calpha) : - idx_shift = np.ones(numb_calpha, dtype=np.int) * 10 - idx_shift[0] = 0 - idx_cum = np.cumsum (idx_shift) - return idx_cum - -def _main () : - parser = argparse.ArgumentParser() - parser.add_argument("-a", "--numb-alpha", default=0, type=int, - help="the number of alpha carbons") - parser.add_argument("-i", "--angle-indexes", default=[], nargs= '*', type=int, - help="the indexes of dihedral angle atoms") - parser.add_argument("--alpha-fmt", default="%02d", type=str, - help="format of alpha") - parser.add_argument("--angle-fmt", default="%02d", type=str, - help="format of angle") - - args = parser.parse_args() - - numb_calpha = args.numb_alpha - # shape should be numb_angles x 4 - angle_idxes = np.reshape (np.array(args.angle_indexes, dtype=np.int), [-1,4]) - - if numb_calpha == 0: - return - - idx_cum = make_shift_cum (numb_calpha) - - print (make_angle_def(idx_cum, angle_idxes, args.alpha_fmt, args.angle_fmt)) - -if __name__ == '__main__': - _main() - diff --git a/tools/gen.plumed.py b/tools/gen.plumed.py deleted file mode 100755 index 3e469dd4..00000000 --- a/tools/gen.plumed.py +++ /dev/null @@ -1,177 +0,0 @@ -#!/usr/bin/env python3 - -import argparse -import numpy as np - -def make_angle_def (idx_cum, - angle_idxes, - fmt_alpha, - fmt_angle) : - ret = "" - for ii in range(len(idx_cum)) : - for jj in range(len(angle_idxes)) : - angle_print = (fmt_alpha % ii) + "-" + (fmt_angle % jj) - mylist = "" - for kk in angle_idxes[jj] : - if len(mylist) == 0 : - mylist = str(idx_cum[ii] + kk) - else : - mylist += "," + str(idx_cum[ii] + kk) - ret += ( (angle_print + ":") + " " + - "TORSION " + - "ATOMS=" + - mylist + " " + - "\n") - return ret - -def make_arg_list (idx_cum, - angle_idxes, - fmt_alpha, - fmt_angle, - suffix = "") : - arg_list="" - for ii in range(len(idx_cum)) : - for jj in range(len(angle_idxes)) : - angle_print = (fmt_alpha % ii) + "-" + (fmt_angle % jj) - if len(arg_list) == 0: - arg_list = angle_print + suffix - else : - arg_list += "," + angle_print + suffix - return arg_list - -def make_restraint (idx_cum, - angle_idxes, - fmt_alpha, - fmt_angle, - kappa, - at) : - ret = "" - for ii in range(len(idx_cum)) : - for jj in range(len(angle_idxes)) : - angle_print = (fmt_alpha % ii) + "-" + (fmt_angle % jj) - ret += ( ("res-" + angle_print + ":") + " " + - "RESTRAINT " + - ("ARG=" + angle_print).ljust(16) + " " + - "KAPPA=" + str(kappa) + " " + - "AT=" + str(at) + " " + - "\n" ) - return ret - -def make_repeat_list (numb, item) : - mylist="" - for ii in range(numb) : - if ii == 0: - mylist = str(item) - else : - mylist += "," + str(item) - return mylist - -def make_afed (idx_cum, - angle_idxes, - fmt_alpha, - fmt_angle, - temp, - kappa, - tau, - gamma) : - arg_list = make_arg_list (idx_cum, angle_idxes, fmt_alpha, fmt_angle) - arg_list_fict = make_arg_list (idx_cum, angle_idxes, fmt_alpha, fmt_angle, "_fict") - nargs = len(idx_cum) * len(angle_idxes) - kappa_list = make_repeat_list (nargs, kappa) - gamma_list = make_repeat_list (nargs, gamma) - tau_list = make_repeat_list (nargs, tau) - return ("ex: " + - "EXTENDED_LAGRANGIAN " + - "TEMP=" + str(temp) + " " + - "ARG=" + arg_list + " " + - "KAPPA=" + kappa_list + " " + - "TAU=" + tau_list + " " + - "FRICTION=" + gamma_list + " ") - -def make_deep_bias (idx_cum, - angle_idxes, - fmt_alpha, - fmt_angle, - trust_lvl_1 = 1.0, - trust_lvl_2 = 2.0, - model = "graph.pb") : - arg_list = make_arg_list (idx_cum, angle_idxes, fmt_alpha, fmt_angle) - return ("dpfe: " + - "DEEPFE " + - "TRUST_LVL_1=" + str(trust_lvl_1) + " " + - "TRUST_LVL_2=" + str(trust_lvl_2) + " " + - "MODEL=" + model + " " + - "ARG=" + str(arg_list) + " " ) - -def make_print (idx_cum, - angle_idxes, - fmt_alpha, - fmt_angle, - stride, - file_name) : - arg_list = make_arg_list (idx_cum, angle_idxes, fmt_alpha, fmt_angle) - return ("PRINT " + - "STRIDE=" + str(stride) + " " + - "ARG=" + str(arg_list) + " " + - "FILE=" + str(file_name) + " " ) - -def make_shift_cum (numb_calpha) : - idx_shift = np.ones(numb_calpha, dtype=np.int) * 10 - idx_shift[0] = 0 - idx_cum = np.cumsum (idx_shift) - return idx_cum - -def _main () : - parser = argparse.ArgumentParser() - parser.add_argument("TASK", type = str, - help="the type of task, either res, afed or dpbias") - parser.add_argument("-a", "--numb-alpha", default=0, type=int, - help="the number of alpha carbons") - parser.add_argument("-i", "--angle-indexes", default=[], nargs= '*', type=int, - help="the indexes of dihedral angle atoms") - parser.add_argument("-k", "--kappa", default=500, type=float, - help="the spring constant") - parser.add_argument("-T", "--temp", default=3000.0, type=float, - help="the temperature of afed") - parser.add_argument("-t", "--tau", default=10.0, type=float, - help="the relaxation timescale of afed") - parser.add_argument("-g", "--gamma", default=0.1, type=float, - help="the frection const of afed") - parser.add_argument("-s", "--stride", default=5, type=int, - help="the printing stride") - parser.add_argument("-f", "--print-file", default="plm.out", type=str, - help="the printing file") - parser.add_argument("--alpha-fmt", default="%02d", type=str, - help="format of alpha") - parser.add_argument("--angle-fmt", default="%02d", type=str, - help="format of angle") - - args = parser.parse_args() - - numb_calpha = args.numb_alpha - # shape should be numb_angles x 4 - angle_idxes = np.reshape (np.array(args.angle_indexes, dtype=np.int), [-1,4]) - - print ("# number of alpha carbon(s): " + str(numb_calpha)) - if numb_calpha == 0: - return - - idx_cum = make_shift_cum (numb_calpha) - - print (make_angle_def (idx_cum, angle_idxes, args.alpha_fmt, args.angle_fmt)) - if args.TASK == "res" : - print (make_restraint (idx_cum, angle_idxes, args.alpha_fmt, args.angle_fmt, args.kappa, 0.0)) - print ("") - elif args.TASK == "afed" : - print (make_afed (idx_cum, angle_idxes, args.alpha_fmt, args.angle_fmt, args.temp, args.kappa, args.tau, args.gamma)) - print ("") - elif args.TASK == "dpbias" : - print (make_deep_bias (idx_cum, angle_idxes, args.alpha_fmt, args.angle_fmt)) - print ("") - else : - raise RuntimeError ("unknow task: " + args.TASK) - print (make_print (idx_cum, angle_idxes, args.alpha_fmt, args.angle_fmt, args.stride, args.print_file)) - -if __name__ == '__main__': - _main() - diff --git a/tools/general_plumed.py b/tools/general_plumed.py deleted file mode 100755 index 087a029c..00000000 --- a/tools/general_plumed.py +++ /dev/null @@ -1,322 +0,0 @@ -#!/usr/bin/env python3 - -import argparse -import json -import numpy as np -import os, sys -sys.path.append (os.path.dirname(os.path.realpath(__file__))) -from make_ndx import make_ndx -from make_ndx import make_protein_atom_index - -def make_general_angle_def (residue_atoms, - dih_angles, - fmt_alpha = "%2d", - fmt_angle = "%2d") : - """ - Inputs: - residue_atoms: the atoms in each residule, returned by make_ndx - dih_angles: the definition of dihedral angles - fmt_alpha: the format of printing residue index - fmt_angle: the format of printing angle index - - Returns: - angle_names: the dihedral angle names in format "resid_idx-angle_idx" - angle_atom_idxes: the atom indexs of each dihedral angle - """ - angle_names = [] - angle_atom_idxes = [] - for ii in range(len(residue_atoms)) : - resid = residue_atoms[ii] - for jj in range(len(dih_angles)) : - angle = dih_angles[jj] - angle_print = "dih-" + (fmt_alpha % ii) + "-" + (fmt_angle % jj) - find_angle = True - atom_idxes = [] - for atom in angle : - shifted_resid_idx = ii + atom['resid_shift'] - if shifted_resid_idx < 0 or shifted_resid_idx == len(residue_atoms) : - find_angle = False - break - shifted_resid = residue_atoms[shifted_resid_idx] - atom_name_list = atom['name'] - if not any([(ii in shifted_resid) for ii in atom_name_list]) : - find_angle = False - break - for atom_name in atom_name_list : - if atom_name in shifted_resid : - atom_idxes.append(shifted_resid[atom_name]) - break - if find_angle : - assert(len(atom_idxes) == 4) - angle_names.append(angle_print) - angle_atom_idxes.append(atom_idxes) - # mylist = "" - # for kk in atom_idxes: - # if len(mylist) == 0 : - # mylist = str(kk) - # else : - # mylist += "," + str(kk) - # ret += ( (angle_print + ":") + " " + - # "TORSION " + - # "ATOMS=" + - # mylist + " " + - # "\n") - return angle_names, angle_atom_idxes - -def make_general_dist_def (residues, - residue_atoms, - sel_residue_names, - sel_atom_names, - fmt_residue = "%02d", - exclude = 7) : - # print (residues) - # print (sel_residue_names) - sel_residue_idx = [] - sel_atom_idx = [] - for ii in range(len(residues)) : - if residues[ii][0] in sel_residue_names : - find_atom = False - for jj in sel_atom_names : - if jj in residue_atoms[ii] : - find_atom = True - break - if not find_atom : - continue - sel_atom_name = jj - # print (ii, residues[ii], residue_atoms[ii], residue_atoms[ii][sel_atom_name]) - sel_residue_idx.append(ii) - sel_atom_idx.append(residue_atoms[ii][sel_atom_name]) - - dist_names = [] - dist_atom_idxes = [] - for ii in range(len(sel_residue_idx)) : - for jj in range(ii+1, len(sel_residue_idx)) : - ri = sel_residue_idx[ii] - rj = sel_residue_idx[jj] - ai = sel_atom_idx[ii] - aj = sel_atom_idx[jj] - if rj - ri < exclude : - continue - dist_names.append ("dist-" + (fmt_residue % ri) + "-" + (fmt_residue % rj)) - dist_atom_idxes.append ([ai, aj]) - # print (dist_names) - # print (dist_atom_idxes) - return dist_names, dist_atom_idxes - -def print_list (tmp, - suffix = "") : - mylist = "" - for kk in tmp: - if len(mylist) == 0 : - mylist = str(kk) + suffix - else : - mylist += "," + str(kk) + suffix - return mylist - -def print_repeat_list (numb, item) : - mylist="" - for ii in range(numb) : - if ii == 0: - mylist = str(item) - else : - mylist += "," + str(item) - return mylist - -def make_angle_def (angle_names, - angle_atom_idxes) : - ret = "" - for angle_print, atom_idxes in zip(angle_names, angle_atom_idxes) : - mylist = print_list(atom_idxes) - ret += ( (angle_print + ":") + " " + - "TORSION " + - "ATOMS=" + - mylist + " " + - "\n") - return ret - -def make_dist_def (dist_names, - dist_atom_idxes) : - ret = "" - for dist_print, atom_idxes in zip(dist_names, dist_atom_idxes) : - mylist = print_list(atom_idxes) - ret += (dist_print + ":" + " " + - "DISTANCE" + " " - "ATOMS=" + - mylist + " " + - "\n") - return ret - -def make_restraint (angle_names, - kappa, - at) : - ret = "" - res_names = [] - for angle_print in angle_names : - res_name = "res-" + angle_print - res_names.append(res_name) - ret += ( (res_name + ":") + " " + - "RESTRAINT " + - ("ARG=" + angle_print).ljust(16) + " " + - "KAPPA=" + str(kappa) + " " + - "AT=" + str(at) + " " + - "\n" ) - return ret, res_names - -def make_afed (angle_names, - temp, - kappa, - tau, - gamma) : - arg_list = print_list (angle_names) - arg_list_fict = print_list (angle_names, "_fict") - nargs = len(angle_names) - kappa_list = print_repeat_list (nargs, kappa) - gamma_list = print_repeat_list (nargs, gamma) - tau_list = print_repeat_list (nargs, tau) - return ("ex: " + - "EXTENDED_LAGRANGIAN " + - "TEMP=" + str(temp) + " " + - "ARG=" + arg_list + " " + - "KAPPA=" + kappa_list + " " + - "TAU=" + tau_list + " " + - "FRICTION=" + gamma_list + " " + - "\n") - -def make_deep_bias (angle_names, - trust_lvl_1 = 1.0, - trust_lvl_2 = 2.0, - model = "graph.pb") : - arg_list = print_list (angle_names) - return ("dpfe: " + - "DEEPFE " + - "TRUST_LVL_1=" + str(trust_lvl_1) + " " + - "TRUST_LVL_2=" + str(trust_lvl_2) + " " + - "MODEL=" + model + " " + - "ARG=" + str(arg_list) + " " + - "\n" ) - -def make_print (names, - stride, - file_name) : - arg_list = print_list(names) - return ("PRINT " + - "STRIDE=" + str(stride) + " " + - "ARG=" + str(arg_list) + " " + - "FILE=" + str(file_name) + " " + - "\n" ) - -def make_wholemolecules (atom_index) : - arg_list = print_list(atom_index) - return ("WHOLEMOLECULES" + " " + - "ENTITY0=" + arg_list + - "\n") - -def cal_cv_dim (conf_file, cv_file) : - cfile = conf_file - jfile = cv_file - residues, residue_atoms = make_ndx (cfile) - fp = open (jfile, 'r') - jdata = json.load (fp) - dih_angles = jdata["dih_angles"] - fmt_alpha = jdata["alpha_idx_fmt"] - fmt_angle = jdata["angle_idx_fmt"] - hp_residues = [] - dist_atom = [] - dist_excl = 10000 - if "hp_residues" in jdata : - hp_residues = jdata["hp_residues"] - if "dist_atom" in jdata: - dist_atom = jdata["dist_atom"] - if "dist_excl" in jdata: - dist_excl = jdata["dist_excl"] - - angle_names, angle_atom_idxes = make_general_angle_def(residue_atoms, dih_angles, fmt_alpha, fmt_angle) - dist_names, dist_atom_idxes = make_general_dist_def(residues, residue_atoms, hp_residues, dist_atom, fmt_alpha, dist_excl) - return [len(angle_names), len(dist_names)] - -def general_plumed (TASK, - CONF, - JSON, - kappa = 500.0, - temp = 3000.0, - tau = 10.0, - gamma = 0.1, - pstride = 5, - pfile = "plm.out") : - residues, residue_atoms = make_ndx (CONF) - protein_atom_idxes = make_protein_atom_index(CONF) - fp = open (JSON, 'r') - jdata = json.load (fp) - dih_angles = jdata["dih_angles"] - fmt_alpha = jdata["alpha_idx_fmt"] - fmt_angle = jdata["angle_idx_fmt"] - hp_residues = [] - dist_atom = [] - dist_excl = 10000 - if "hp_residues" in jdata : - hp_residues = jdata["hp_residues"] - if "dist_atom" in jdata: - dist_atom = jdata["dist_atom"] - if "dist_excl" in jdata: - dist_excl = jdata["dist_excl"] - - angle_names, angle_atom_idxes = make_general_angle_def(residue_atoms, dih_angles, fmt_alpha, fmt_angle) - - dist_names, dist_atom_idxes = make_general_dist_def(residues, residue_atoms, hp_residues, dist_atom, fmt_alpha, dist_excl) - - ret = "" - if len(dist_names) > 0 : - ret += make_wholemolecules(protein_atom_idxes) - ret += "\n" - ret += (make_angle_def(angle_names, angle_atom_idxes)) - ret += (make_dist_def(dist_names, dist_atom_idxes)) - ret += "\n" - - cv_names = angle_names + dist_names - if TASK == "res" : - ptr, ptr_names = make_restraint(cv_names, kappa, 0.0) - ret += (ptr) - ret += "\n" - elif TASK == "afed" : - ret += (make_afed(cv_names, temp, kappa, tau, gamma)) - ret += "\n" - elif TASK == "dpbias" : - ret += (make_deep_bias(cv_names)) - ret += "\n" - elif TASK == "bf" : - None - else : - raise RuntimeError ("unknow task: " + TASK) - ret += (make_print(cv_names, pstride, pfile)) - ret += "\n" - return ret - -def _main () : - parser = argparse.ArgumentParser() - parser.add_argument("TASK", type = str, - help="the type of task, either res, afed or dpbias") - parser.add_argument("CONF", type=str, - help="the conf file") - parser.add_argument("JSON", type=str, - help="the json file defining the dih angles") - parser.add_argument("-k", "--kappa", default=500, type=float, - help="the spring constant") - parser.add_argument("-T", "--temp", default=3000.0, type=float, - help="the temperature of afed") - parser.add_argument("-t", "--tau", default=10.0, type=float, - help="the relaxation timescale of afed") - parser.add_argument("-g", "--gamma", default=0.1, type=float, - help="the frection const of afed") - parser.add_argument("-s", "--stride", default=5, type=int, - help="the printing stride") - parser.add_argument("-f", "--print-file", default="plm.out", type=str, - help="the printing file") - args = parser.parse_args() - - ret = general_plumed (args.TASK, args.CONF, args.JSON, args.kappa, args.temp, args.tau, args.gamma, args.stride, args.print_file) - - print (ret) - -if __name__ == '__main__': - _main() - diff --git a/tools/make_ndx.py b/tools/make_ndx.py deleted file mode 100755 index 14cc9424..00000000 --- a/tools/make_ndx.py +++ /dev/null @@ -1,113 +0,0 @@ -#!/usr/bin/env python3 - -import json -# import os, sys -# lib_path = os.path.dirname(os.path.realpath(__file__)) -# sys.path.append(lib_path) -# print (lib_path) -# from general_plumed import make_general_angle_def - -amoni_acids = ["ARG", "HIS", "LYS", 'ASP', 'GLU', 'SER', 'THR', 'ASN', 'GLN', 'CYS', 'SEC', 'GLY', 'PRO', 'ALA', 'VAL', 'ILE', 'LEU', 'MET', 'PHE', 'TYR', 'TRP', 'ACE', 'NME'] -main_chain_atom_name = ["N", "CA", "C", "O", "OC1", "CB", "CH3"] - -def get_res_idx (line) : - res = line[0:5] - res = res.strip() - return int(res) - -def get_res_name (line) : - res = line[5:10] - res = res.strip() - return str(res) - -def get_atom_idx (line) : - atom = line[15:20] - atom = atom.strip() - return int(atom) - -def get_atom_name (line) : - atom = line[10:15] - atom = atom.strip() - return str(atom) - -def make_residue_atoms (res, istart, iend) : - atom_names = [] - atom_idxes = [] - for ii in range(istart, iend) : - if get_atom_name(res[ii]) in main_chain_atom_name : - atom_names.append(get_atom_name(res[ii])) - atom_idxes.append(get_atom_idx (res[ii])) - if len(set(atom_names)) != len(atom_names) : - raise RuntimeError("find duplicated atoms in residue with atoms: %d - %d " % (istart, iend)) - resid = {} - for nn,ii in zip(atom_names, atom_idxes) : - resid[nn] = ii - return resid - -def make_ndx (fname) : - # get lines - with open(fname) as f: - content = f.readlines() - # get atom lines - res = [] - for ii in range(2,len(content)-1) : - res.append(content[ii]) - # check number of residue - resid_idx = [get_res_idx(ii) for ii in res] - resid_idx.sort() - numb_resid = resid_idx[-1] - # residues atom count - resid_atom_count = [] - for ii in range(1, numb_resid+1) : - resid_atom_count.append( sum([idx == ii for idx in resid_idx]) ) - # construct residues - residues = [] - residue_atoms = [] - istart = 0 - for numb_atoms in resid_atom_count : - iend = istart + numb_atoms - residues.append([get_res_name(res[istart]), istart, iend]) - residue_atoms.append(make_residue_atoms(res, istart, iend)) - istart = iend - # - return residues, residue_atoms - -def make_protein_atom_index (fname) : - ret = [] - with open(fname) as f: - content = f.readlines() - res = [] - for ii in range(2,len(content)-1) : - res.append(content[ii]) - for ii in res : - if get_res_name(ii) in amoni_acids : - ret.append(get_atom_idx(ii)) - return ret - -def _main () : - residues, residue_atoms = make_ndx ("conf.gro") - - fp = open ("dih.json", 'r') - jdata = json.load (fp) - dih_angles = jdata["dih_angles"] - fmt_alpha = jdata["alpha_idx_fmt"] - fmt_angle = jdata["angle_idx_fmt"] - - angle_names, angle_atom_idxes = make_general_angle_def(residue_atoms, dih_angles, fmt_alpha, fmt_angle) - for angle_print, atom_idxes in zip(angle_names, angle_atom_idxes) : - mylist = "" - for kk in atom_idxes: - if len(mylist) == 0 : - mylist = str(kk) - else : - mylist += "," + str(kk) - print ( (angle_print + ":") + " " + - "TORSION " + - "ATOMS=" + - mylist + " " + - "") - -if __name__ == '__main__': - _main() - - From 05faad32301a85d5e8f776c741f172d996b6f218 Mon Sep 17 00:00:00 2001 From: Dead-fisher <1800011721@pku.edu.cn> Date: Wed, 12 May 2021 17:08:07 +0800 Subject: [PATCH 03/93] rename to rid --- {ridkit => rid}/lib/BatchJob.py | 0 {ridkit => rid}/lib/MachineLocal.py | 0 {ridkit => rid}/lib/MachineSlurm.py | 0 {ridkit => rid}/lib/SlurmJob.py | 0 {ridkit => rid}/lib/__init__.py | 0 {ridkit => rid}/lib/batch_exec.py | 0 {ridkit => rid}/lib/machine_exec.py | 0 {ridkit => rid}/lib/modeling.py | 0 {ridkit => rid}/machine.json | 0 {ridkit => rid}/rid.json | 0 {ridkit => rid}/rid.py | 0 {ridkit => rid}/template/00.enhcMD/test.std.py | 0 {ridkit => rid}/template/02.train/freeze.py | 0 {ridkit => rid}/template/02.train/main.py | 0 {ridkit => rid}/template/02.train/model.py | 0 {ridkit => rid}/template/tools/cluster_cv.py | 0 {ridkit => rid}/template/tools/model_dev.py | 0 17 files changed, 0 insertions(+), 0 deletions(-) rename {ridkit => rid}/lib/BatchJob.py (100%) rename {ridkit => rid}/lib/MachineLocal.py (100%) rename {ridkit => rid}/lib/MachineSlurm.py (100%) rename {ridkit => rid}/lib/SlurmJob.py (100%) rename {ridkit => rid}/lib/__init__.py (100%) rename {ridkit => rid}/lib/batch_exec.py (100%) rename {ridkit => rid}/lib/machine_exec.py (100%) rename {ridkit => rid}/lib/modeling.py (100%) rename {ridkit => rid}/machine.json (100%) rename {ridkit => rid}/rid.json (100%) rename {ridkit => rid}/rid.py (100%) rename {ridkit => rid}/template/00.enhcMD/test.std.py (100%) rename {ridkit => rid}/template/02.train/freeze.py (100%) rename {ridkit => rid}/template/02.train/main.py (100%) rename {ridkit => rid}/template/02.train/model.py (100%) rename {ridkit => rid}/template/tools/cluster_cv.py (100%) rename {ridkit => rid}/template/tools/model_dev.py (100%) diff --git a/ridkit/lib/BatchJob.py b/rid/lib/BatchJob.py similarity index 100% rename from ridkit/lib/BatchJob.py rename to rid/lib/BatchJob.py diff --git a/ridkit/lib/MachineLocal.py b/rid/lib/MachineLocal.py similarity index 100% rename from ridkit/lib/MachineLocal.py rename to rid/lib/MachineLocal.py diff --git a/ridkit/lib/MachineSlurm.py b/rid/lib/MachineSlurm.py similarity index 100% rename from ridkit/lib/MachineSlurm.py rename to rid/lib/MachineSlurm.py diff --git a/ridkit/lib/SlurmJob.py b/rid/lib/SlurmJob.py similarity index 100% rename from ridkit/lib/SlurmJob.py rename to rid/lib/SlurmJob.py diff --git a/ridkit/lib/__init__.py b/rid/lib/__init__.py similarity index 100% rename from ridkit/lib/__init__.py rename to rid/lib/__init__.py diff --git a/ridkit/lib/batch_exec.py b/rid/lib/batch_exec.py similarity index 100% rename from ridkit/lib/batch_exec.py rename to rid/lib/batch_exec.py diff --git a/ridkit/lib/machine_exec.py b/rid/lib/machine_exec.py similarity index 100% rename from ridkit/lib/machine_exec.py rename to rid/lib/machine_exec.py diff --git a/ridkit/lib/modeling.py b/rid/lib/modeling.py similarity index 100% rename from ridkit/lib/modeling.py rename to rid/lib/modeling.py diff --git a/ridkit/machine.json b/rid/machine.json similarity index 100% rename from ridkit/machine.json rename to rid/machine.json diff --git a/ridkit/rid.json b/rid/rid.json similarity index 100% rename from ridkit/rid.json rename to rid/rid.json diff --git a/ridkit/rid.py b/rid/rid.py similarity index 100% rename from ridkit/rid.py rename to rid/rid.py diff --git a/ridkit/template/00.enhcMD/test.std.py b/rid/template/00.enhcMD/test.std.py similarity index 100% rename from ridkit/template/00.enhcMD/test.std.py rename to rid/template/00.enhcMD/test.std.py diff --git a/ridkit/template/02.train/freeze.py b/rid/template/02.train/freeze.py similarity index 100% rename from ridkit/template/02.train/freeze.py rename to rid/template/02.train/freeze.py diff --git a/ridkit/template/02.train/main.py b/rid/template/02.train/main.py similarity index 100% rename from ridkit/template/02.train/main.py rename to rid/template/02.train/main.py diff --git a/ridkit/template/02.train/model.py b/rid/template/02.train/model.py similarity index 100% rename from ridkit/template/02.train/model.py rename to rid/template/02.train/model.py diff --git a/ridkit/template/tools/cluster_cv.py b/rid/template/tools/cluster_cv.py similarity index 100% rename from ridkit/template/tools/cluster_cv.py rename to rid/template/tools/cluster_cv.py diff --git a/ridkit/template/tools/model_dev.py b/rid/template/tools/model_dev.py similarity index 100% rename from ridkit/template/tools/model_dev.py rename to rid/template/tools/model_dev.py From 19fdf2e234e71b91be38e2dd689914608154da33 Mon Sep 17 00:00:00 2001 From: Dead-fisher <1800011721@pku.edu.cn> Date: Wed, 12 May 2021 22:51:03 +0800 Subject: [PATCH 04/93] add some tests files --- .gitignore | 8 + gen.py | 186 +- rid/lib/modeling.py | 2 +- rid/lib/utils.py | 178 + tests/benchmark_json/cv.json | 15 + tests/benchmark_json/rid.json | 92 + tests/benchmark_json/rid_not_enough.json | 92 + tests/benchmark_mol/conf.gro | 9476 +++++++++++++++++ tests/benchmark_mol/conf2.gro | 9476 +++++++++++++++++ tests/benchmark_mol/conf3.gro | 9476 +++++++++++++++++ tests/benchmark_mol/posre.itp | 22 + tests/benchmark_mol/topol.top | 2986 ++++++ tests/context.py | 3 + tests/dpdisp.log | 0 tests/scrip_tt.py | 18 + .../iter.000000/00.enhcMD/000/conf.gro | 9476 +++++++++++++++++ .../iter.000000/00.enhcMD/000/conf_init.gro | 9476 +++++++++++++++++ .../iter.000000/00.enhcMD/000/grompp.mdp | 89 + .../00.enhcMD/000/grompp_restraint.mdp | 89 + .../iter.000000/00.enhcMD/000/plumed.bf.dat | 41 + .../iter.000000/00.enhcMD/000/plumed.dat | 43 + .../iter.000000/00.enhcMD/000/posre.itp | 22 + .../iter.000000/00.enhcMD/000/topol.top | 2986 ++++++ .../iter.000000/00.enhcMD/000/trust_lvl1.dat | 1 + .../iter.000000/00.enhcMD/001/conf.gro | 9476 +++++++++++++++++ .../iter.000000/00.enhcMD/001/conf_init.gro | 9476 +++++++++++++++++ .../iter.000000/00.enhcMD/001/grompp.mdp | 89 + .../00.enhcMD/001/grompp_restraint.mdp | 89 + .../iter.000000/00.enhcMD/001/plumed.bf.dat | 41 + .../iter.000000/00.enhcMD/001/plumed.dat | 43 + .../iter.000000/00.enhcMD/001/posre.itp | 22 + .../iter.000000/00.enhcMD/001/topol.top | 2986 ++++++ .../iter.000000/00.enhcMD/001/trust_lvl1.dat | 1 + .../iter.000000/00.enhcMD/000/angle.rad.out | 0 ...a478984ba6b9bb770cfeee57_task_tag_finished | 0 .../00.enhcMD/000/cls.sel.angle.0.out | 0 .../00.enhcMD/000/cls.sel.angle.out | 0 .../iter.000000/00.enhcMD/000/cls.sel.out | 0 .../00.enhcMD/000/cluster_threshold.dat | 0 .../iter.000000/00.enhcMD/000/conf.gro | 0 .../iter.000000/00.enhcMD/000/conf_init.gro | 0 .../iter.000000/00.enhcMD/000/confout.gro | 0 .../iter.000000/00.enhcMD/000/confs | 0 ...b1a3ab168a102d3baaabbfd8_task_tag_finished | 0 .../iter.000000/00.enhcMD/000/gmx_grompp.err | 0 .../iter.000000/00.enhcMD/000/grompp.mdp | 0 .../00.enhcMD/000/grompp_restraint.mdp | 0 .../00.enhcMD/000/num_of_cluster.dat | 0 .../iter.000000/00.enhcMD/000/plm.out | 0 .../iter.000000/00.enhcMD/000/plumed.bf.dat | 0 .../iter.000000/00.enhcMD/000/plumed.dat | 0 .../iter.000000/00.enhcMD/000/posre.itp | 0 .../iter.000000/00.enhcMD/000/sel.angle.out | 0 .../iter.000000/00.enhcMD/000/sel.out | 0 .../iter.000000/00.enhcMD/000/test.std.py | 0 .../iter.000000/00.enhcMD/000/topol.top | 0 .../iter.000000/00.enhcMD/000/traj_comp.xtc | 0 .../iter.000000/00.enhcMD/000/trust_lvl1.dat | 0 .../iter.000000/00.enhcMD/001/angle.rad.out | 0 ...a478984ba6b9bb770cfeee57_task_tag_finished | 0 .../00.enhcMD/001/cls.sel.angle.0.out | 0 .../00.enhcMD/001/cls.sel.angle.out | 0 .../iter.000000/00.enhcMD/001/cls.sel.out | 0 .../00.enhcMD/001/cluster_threshold.dat | 0 .../iter.000000/00.enhcMD/001/conf.gro | 0 .../iter.000000/00.enhcMD/001/conf_init.gro | 0 .../iter.000000/00.enhcMD/001/confout.gro | 0 .../iter.000000/00.enhcMD/001/confs | 0 ...b1a3ab168a102d3baaabbfd8_task_tag_finished | 0 .../iter.000000/00.enhcMD/001/gmx_grompp.err | 0 .../iter.000000/00.enhcMD/001/grompp.mdp | 0 .../00.enhcMD/001/grompp_restraint.mdp | 0 .../00.enhcMD/001/num_of_cluster.dat | 0 .../iter.000000/00.enhcMD/001/plm.out | 0 .../iter.000000/00.enhcMD/001/plumed.bf.dat | 0 .../iter.000000/00.enhcMD/001/plumed.dat | 0 .../iter.000000/00.enhcMD/001/posre.itp | 0 .../iter.000000/00.enhcMD/001/sel.angle.out | 0 .../iter.000000/00.enhcMD/001/sel.out | 0 .../iter.000000/00.enhcMD/001/test.std.py | 0 .../iter.000000/00.enhcMD/001/topol.top | 0 .../iter.000000/00.enhcMD/001/traj_comp.xtc | 0 .../iter.000000/00.enhcMD/001/trust_lvl1.dat | 0 .../iter.000000/02.train/graph.000.pb | 1 + .../iter.000000/02.train/graph.001.pb | 1 + .../iter.000000/02.train/graph.002.pb | 1 + .../iter.000000/02.train/graph.003.pb | 1 + tests/test_case/case_utils/machine.json | 10 + tests/test_case/case_utils/pbs.json | 5 + tests/test_case/case_utils/record.txt | 2 + tests/test_case/case_utils/rid_foo.txt | 1 + tests/test_case/case_utils/rid_foo2.txt | 0 tests/test_case/case_utils/slurm.json | 5 + .../case_utils/sub_dir/test_file.txt | 0 .../case_utils/sub_dir/test_file_2.txt | 0 .../case_utils/sub_dir_2/test_file.txt | 1 + tests/test_gen_rid.py | 47 + tests/test_lib_gen.py | 0 tests/test_lib_nn.py | 0 tests/test_lib_utils.py | 147 + tests/test_make_enhc.py | 81 + tests/test_make_res.py | 0 tests/test_make_train.py | 0 tests/test_post_enhc.py | 0 tests/test_post_res.py | 0 tests/test_post_train.py | 0 tests/test_run_enhc.py | 0 tests/test_run_res.py | 0 tests/test_run_train.py | 0 109 files changed, 76593 insertions(+), 186 deletions(-) create mode 100644 rid/lib/utils.py create mode 100644 tests/benchmark_json/cv.json create mode 100644 tests/benchmark_json/rid.json create mode 100644 tests/benchmark_json/rid_not_enough.json create mode 100644 tests/benchmark_mol/conf.gro create mode 100644 tests/benchmark_mol/conf2.gro create mode 100644 tests/benchmark_mol/conf3.gro create mode 100644 tests/benchmark_mol/posre.itp create mode 100644 tests/benchmark_mol/topol.top create mode 100644 tests/context.py create mode 100644 tests/dpdisp.log create mode 100644 tests/scrip_tt.py create mode 100644 tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/000/conf.gro create mode 100644 tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/000/conf_init.gro create mode 100644 tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/000/grompp.mdp create mode 100644 tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/000/grompp_restraint.mdp create mode 100644 tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/000/plumed.bf.dat create mode 100644 tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/000/plumed.dat create mode 100644 tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/000/posre.itp create mode 100644 tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/000/topol.top create mode 100644 tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/000/trust_lvl1.dat create mode 100644 tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/001/conf.gro create mode 100644 tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/001/conf_init.gro create mode 100644 tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/001/grompp.mdp create mode 100644 tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/001/grompp_restraint.mdp create mode 100644 tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/001/plumed.bf.dat create mode 100644 tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/001/plumed.dat create mode 100644 tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/001/posre.itp create mode 100644 tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/001/topol.top create mode 100644 tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/001/trust_lvl1.dat create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/angle.rad.out create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/b6d77c9a902abd8da478984ba6b9bb770cfeee57_task_tag_finished create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/cls.sel.angle.0.out create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/cls.sel.angle.out create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/cls.sel.out create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/cluster_threshold.dat create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/conf.gro create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/conf_init.gro create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/confout.gro create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/confs create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/d9c49dbf38c5f445b1a3ab168a102d3baaabbfd8_task_tag_finished create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/gmx_grompp.err create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/grompp.mdp create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/grompp_restraint.mdp create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/num_of_cluster.dat create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/plm.out create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/plumed.bf.dat create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/plumed.dat create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/posre.itp create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/sel.angle.out create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/sel.out create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/test.std.py create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/topol.top create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/traj_comp.xtc create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/trust_lvl1.dat create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/angle.rad.out create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/b6d77c9a902abd8da478984ba6b9bb770cfeee57_task_tag_finished create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/cls.sel.angle.0.out create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/cls.sel.angle.out create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/cls.sel.out create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/cluster_threshold.dat create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/conf.gro create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/conf_init.gro create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/confout.gro create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/confs create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/d9c49dbf38c5f445b1a3ab168a102d3baaabbfd8_task_tag_finished create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/gmx_grompp.err create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/grompp.mdp create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/grompp_restraint.mdp create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/num_of_cluster.dat create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/plm.out create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/plumed.bf.dat create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/plumed.dat create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/posre.itp create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/sel.angle.out create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/sel.out create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/test.std.py create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/topol.top create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/traj_comp.xtc create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/trust_lvl1.dat create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/02.train/graph.000.pb create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/02.train/graph.001.pb create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/02.train/graph.002.pb create mode 100644 tests/test_case/case_make_enhc_iter1/iter.000000/02.train/graph.003.pb create mode 100644 tests/test_case/case_utils/machine.json create mode 100644 tests/test_case/case_utils/pbs.json create mode 100644 tests/test_case/case_utils/record.txt create mode 100644 tests/test_case/case_utils/rid_foo.txt create mode 100644 tests/test_case/case_utils/rid_foo2.txt create mode 100644 tests/test_case/case_utils/slurm.json create mode 100644 tests/test_case/case_utils/sub_dir/test_file.txt create mode 100644 tests/test_case/case_utils/sub_dir/test_file_2.txt create mode 100644 tests/test_case/case_utils/sub_dir_2/test_file.txt create mode 100644 tests/test_gen_rid.py create mode 100644 tests/test_lib_gen.py create mode 100644 tests/test_lib_nn.py create mode 100644 tests/test_lib_utils.py create mode 100644 tests/test_make_enhc.py create mode 100644 tests/test_make_res.py create mode 100644 tests/test_make_train.py create mode 100644 tests/test_post_enhc.py create mode 100644 tests/test_post_res.py create mode 100644 tests/test_post_train.py create mode 100644 tests/test_run_enhc.py create mode 100644 tests/test_run_res.py create mode 100644 tests/test_run_train.py diff --git a/.gitignore b/.gitignore index 754779a4..ab8dd5e7 100644 --- a/.gitignore +++ b/.gitignore @@ -1,3 +1,11 @@ __pycache__ *.pyc .nfs* +ridkit.egg-info +tests/__pycache__ +*.egg +dist +build +ridkit +.gitignore + diff --git a/gen.py b/gen.py index 8e4f835f..b0872f1a 100644 --- a/gen.py +++ b/gen.py @@ -175,79 +175,6 @@ def gen_res (out_dir, # replace (out_dir + "angle.sh", "nalpha=.*", "nalpha=%d" % nalpha) # replace (out_dir + "angle.sh", "nangle=.*", "nangle=%d" % nangle) - -def gen_afed (out_dir, - gen_file, - cv_file, - mol_dir, - afed_dir) : - fp = open (gen_file, 'r') - jdata = json.load (fp) - afed_temp = jdata['afed_temp'] - afed_kappa = jdata['afed_kappa'] - afed_gamma = jdata['afed_gamma'] - afed_tau = jdata['afed_tau'] - afed_traj_stride = jdata['afed_traj_stride'] - afed_prt_file = jdata['afed_prt_file'] - - mol_dir += "/" - afed_dir += "/" - out_dir += "/" - conf_file = mol_dir + "conf.gro" - - create_path (out_dir) - - for ii in bf_file_copy : - shutil.copy (mol_dir + ii, out_dir) - make_grompp_bias (out_dir + "grompp.mdp", 50000, afed_traj_stride) - - for ii in afed_file_copy : - if os.path.isdir (afed_dir + ii) : - shutil.copytree (afed_dir + ii, out_dir + ii) - elif os.path.isfile (afed_dir + ii) : - shutil.copy (afed_dir + ii, out_dir) - - ret = general_plumed("afed", conf_file, cv_file, - kappa = afed_kappa, - temp = afed_temp, - tau = afed_tau, - gamma = afed_gamma, - pstride = afed_traj_stride, - pfile = afed_prt_file) - with open(out_dir + "plumed.afed.dat", "w") as fp: - fp.write (ret) - - # angle_idxes_arg="" - # angle_idxes = np.reshape(angle_idxes, [-1]) - # for ii in angle_idxes : - # angle_idxes_arg += " " + str(ii) - # sp.check_call (tools_dir + "gen.anglendx.py " + - # " -i " + angle_idxes_arg + - # " -a " + str(nalpha) + - # " --alpha-fmt " + alpha_idx_fmt + - # " --angle-fmt " + angle_idx_fmt + - # " > " + out_dir + "angle.ndx", - # shell = True - # ) - # sp.check_call (tools_dir + "gen.plumed.py " + - # " afed " + - # " -i " + angle_idxes_arg + - # " -a " + str(nalpha) + - # " --alpha-fmt " + alpha_idx_fmt + - # " --angle-fmt " + angle_idx_fmt + - # " -T " + str(afed_temp) + - # " -k " + str(afed_kappa) + - # " -g " + str(afed_gamma) + - # " -t " + str(afed_tau) + - # " -s " + str(afed_traj_stride) + - # " -f " + str(afed_prt_file) + - # " > " + out_dir + "plumed.afed.dat", - # shell = True - # ) - # shutil.copy (tools_dir + "angle.sh", out_dir) - # replace (out_dir + "angle.sh", "nalpha=.*", "nalpha=%d" % nalpha) - # replace (out_dir + "angle.sh", "nangle=.*", "nangle=%d" % nangle) - def gen_rid (out_dir, gen_file, cv_file, @@ -302,103 +229,6 @@ def gen_rid (out_dir, # template/tools replace (out_dir + "/template/tools/cluster_cv.py", "cv_dih_dim = .*", "cv_dih_dim = %d" % cv_dim_list[0]) -def gen_rit (out_dir, - gen_file, - cv_file, - mol_dir, - res_dir, - rit_dir) : - mol_dir += "/" - res_dir += "/" - rit_dir += "/" - out_dir += "/" - conf_file = mol_dir + "conf.gro" - cv_dim_list = cal_cv_dim (conf_file, cv_file) - cv_dim = sum(cv_dim_list) - print ("cv dim: %d" % cv_dim) - - create_path (out_dir) - - # rit root - for ii in rit_file_copy : - if os.path.isdir (rit_dir + ii) : - shutil.copytree (rit_dir + ii, out_dir + ii) - elif os.path.isfile (rit_dir + ii) : - shutil.copy (rit_dir + ii, out_dir) - assert rit_run in rit_file_copy, "rit file should have run.py" - assert rit_param in rit_file_copy, "rit file should have param.json" - assert "template" in rit_file_copy, "rit file should have template" - # replace (out_dir + rit_run, "cv_dim = .*", "cv_dim = %d" % cv_dim) - replace (out_dir + "lib/modeling.py", "cv_dim = .*", "cv_dim = %d" % cv_dim) - replace (out_dir + rit_param, - "\"template_dir\":.*", "\"template_dir\":\t\"%s\"," % ("./template")) - - # template/00.enhcMD - replace (out_dir + "/template/00.enhcMD/test.std.py", "cv_dim = .*", "cv_dim = %d" % cv_dim) - ret = general_plumed ("afed", conf_file, cv_file) - with open(out_dir + "/template/00.enhcMD/plumed.dat", "w") as fp: - fp.write (ret) - - # template/01.resMD - gen_res (out_dir + "/template/01.resMD", gen_file, cv_file, mol_dir, res_dir) - - # template/02.train - replace (out_dir + "/template/02.train/model.py", "cv_dim = .*", "cv_dim = %d" % cv_dim) - replace (out_dir + "/template/02.train/model.py", "cv_dih_dim = .*", "cv_dih_dim = %d" % cv_dim_list[0]) - replace (out_dir + "/template/02.train/model.py", "cv_dist_dim = .*", "cv_dist_dim = %d" % cv_dim_list[1]) - - # template/mol - gen_bf (out_dir + "/template/mol", gen_file, cv_file, mol_dir) - - # template/tools - replace (out_dir + "/template/tools/cluster_cv.py", "cv_dih_dim = .*", "cv_dih_dim = %d" % cv_dim_list[0]) - -def gen_strm (out_dir, - json_file, - mol_dir, - res_dir, - strm_dir, - tools_dir) : - fp = open (json_file, 'r') - jdata = json.load (fp) - nalpha = jdata['nalpha'] - alpha_idx_fmt = jdata['alpha_idx_fmt'] - angle_idx_fmt = jdata['angle_idx_fmt'] - angle_idxes = jdata['angle_idxes'] - - nangle = len(angle_idxes) - mol_dir += "/" - res_dir += "/" - strm_dir += "/" - tools_dir += "/" - out_dir += "/" - cv_dim = nalpha * nangle - - create_path (out_dir) - - angle_idxes_arg="" - angle_idxes = np.reshape(angle_idxes, [-1]) - for ii in angle_idxes : - angle_idxes_arg += " " + str(ii) - - # strm root - for ii in strm_file_copy : - if os.path.isdir (strm_dir + ii) : - shutil.copytree (strm_dir + ii, out_dir + ii) - elif os.path.isfile (strm_dir + ii) : - shutil.copy (strm_dir + ii, out_dir) - replace (out_dir + "param.json", - "\"template_dir\":.*", "\"template_dir\":\t\"%s\"," % ("./template")) - - # template/00.resMD - gen_res (out_dir + "/template/00.resMD", json_file, mol_dir, res_dir, tools_dir) - - # template/mol - gen_bf (out_dir + "/template/mol", json_file, mol_dir, tools_dir) - shutil.copy (tools_dir + "conf.ang.sh", out_dir + "/template/mol") - replace (out_dir + "/template/mol/conf.ang.sh", "nalpha=.*", "nalpha=%d" % nalpha) - replace (out_dir + "/template/mol/conf.ang.sh", "nangle=.*", "nangle=%d" % nangle) - def _main () : parser = argparse.ArgumentParser() @@ -414,10 +244,6 @@ def _main () : help="the output dir") args = parser.parse_args() - # fp = open (args.JSON, 'r') - # jdata = json.load (fp) - # nalpha = jdata["nalpha"] - base_path = os.path.dirname(os.path.realpath(__file__)) + "/" mol_dir = base_path + args.MOL res_dir = base_path + "res" @@ -433,18 +259,8 @@ def _main () : print ("using mol dir: %s" % mol_dir) print ("output to: %s" % base_path + args.output) - if args.TASK == "bf" : - gen_bf (args.output, args.GEN_DEF, args.CV_DEF, mol_dir) - elif args.TASK == "res" : - gen_res (args.output, args.GEN_DEF, args.CV_DEF, mol_dir, res_dir) - elif args.TASK == "afed" : - gen_afed (args.output, args.GEN_DEF, args.CV_DEF, mol_dir, afed_dir) - elif args.TASK == "abnn" or args.TASK == "rid" : + if args.TASK == "abnn" or args.TASK == "rid" : gen_rid (args.output, args.GEN_DEF, args.CV_DEF, mol_dir, res_dir, rid_dir) - elif args.TASK == "rit" : - gen_rit (args.output, args.GEN_DEF, args.CV_DEF, mol_dir, res_dir, rit_dir) - # elif args.TASK == "strm" : - # gen_strm (args.output, args.JSON, mol_dir, res_dir, strm_dir, tools_dir) if __name__ == '__main__': _main() diff --git a/rid/lib/modeling.py b/rid/lib/modeling.py index f2880d0d..82e46927 100644 --- a/rid/lib/modeling.py +++ b/rid/lib/modeling.py @@ -54,7 +54,7 @@ def make_walker_name (walker_index) : def record_iter (record, ii, jj) : with open (record, "a") as frec : - frec.write ("%d %d\n" % (ii, jj)) + frec.write ("%d %d\n" % (ii, jj)) def log_iter (task, ii, jj) : logging.info ((log_iter_head + "%s") % (ii, jj, task)) diff --git a/rid/lib/utils.py b/rid/lib/utils.py new file mode 100644 index 00000000..52e455cb --- /dev/null +++ b/rid/lib/utils.py @@ -0,0 +1,178 @@ +import re, os, shutil, logging, json, datetime, glob +from dpdispatcher.lazy_local_context import LazyLocalContext +from dpdispatcher.submission import Task, Resources +from dpdispatcher.pbs import PBS +from dpdispatcher.slurm import Slurm + +iter_format = "%06d" +walker_format = "%03d" +task_format = "%02d" +log_iter_head = "iter " + iter_format + " task " + task_format + ": " + + +def make_iter_name(iter_index): + return "iter." + (iter_format % iter_index) + +def make_walker_name(walker_index): + return (walker_format % walker_index) + +def replace (file_name, pattern, subst) : + file_handel = open (file_name, 'r') + file_string = file_handel.read () + file_handel.close() + file_string = ( re.sub (pattern, subst, file_string) ) + file_handel = open (file_name, 'w') + file_handel.write (file_string) + file_handel.close() + +def create_path (path) : + if os.path.isdir(path) : + dirname = os.path.abspath(path) + counter = 0 + while True : + bk_dirname = dirname + ".bk%03d" % counter + if not os.path.isdir(bk_dirname) : + os.system("mv {} {}".format(dirname, bk_dirname)) + print("{} has exists, a back-off {} generated!".format(path, bk_dirname)) + break + counter += 1 + os.makedirs (path) + +def copy_file_list(file_list, from_path, to_path) : + for jj in file_list : + if os.path.isfile(os.path.join(from_path, jj)) : + shutil.copy (os.path.join(from_path, jj), to_path) + elif os.path.isdir(os.path.join(from_path, jj)) : + cwd=os.getcwd() + os.chdir(os.path.join(from_path, jj)) + files = glob.glob("*") + os.chdir(cwd) + os.makedirs(os.path.join(to_path, jj)) + for ff in files : + shutil.copy(os.path.join(from_path, jj)+'/'+ff, os.path.join(to_path, jj)+'/'+ff) + +def checkfile(file_path): + ### ???? why I have this function? + if os.path.exists(file_path): + shutil.rmtree(file_path) + +def log_task (message) : + header = repeat_to_length (" ", len(log_iter_head % (0, 0))) + logging.info (header + message) + +def log_iter (task, ii, jj) : + logging.info ((log_iter_head + "%s") % (ii, jj, task)) + +def repeat_to_length(string_to_expand, length): + ret = "" + for ii in range (length) : + ret += string_to_expand + return ret + +def cmd_append_log (cmd, + log_file) : + ret = cmd + ret = ret + " 1> " + log_file + ret = ret + " 2> " + log_file + return ret + +def set_resource(json_file, target='enhc'): + fp = open (json_file, 'r') + jdata = json.load (fp) + fp.close() + return Resources( + number_node=jdata['{}_number_node'.format(target)], + cpu_per_node=jdata['{}_cpu_per_node'.format(target)], + gpu_per_node=jdata['{}_gpu_per_node'.format(target)], + queue_name=jdata['queue_name'], + group_size=jdata['{}_group_size'.format(target)], + if_cuda_multi_devices=jdata['if_cuda_multi_devices']) + +def set_machine(json_file): + fp = open (json_file, 'r') + jdata = json.load (fp) + fp.close() + lazy_local_context = LazyLocalContext(local_root='./', work_profile=None) + if jdata["machine_type"] == "Slurm" or jdata["machine_type"] == "slurm": + return Slurm(context=lazy_local_context) + if jdata["machine_type"] == "PBS" or jdata["machine_type"] == "pbs": + return PBS(context=lazy_local_context) + + +def print_list (tmp, + suffix = "") : + mylist = "" + for kk in tmp: + if len(mylist) == 0 : + mylist = str(kk) + suffix + else : + mylist += "," + str(kk) + suffix + # print(mylist) + return mylist + + +def print_repeat_list (numb, item) : + mylist="" + for ii in range(numb) : + if ii == 0: + mylist = str(item) + else : + mylist += "," + str(item) + # print(mylist) + return mylist + +def record_iter (record, ii, jj) : + with open (record, "a") as frec : + frec.write ("%d %d\n" % (ii, jj)) + +# def record_task(record_file, iter_idx, task_idx): +# if os.path.basename(record_file) == '': +# print("please assign a valid record file path.") +# raise RuntimeError + +# if os.path.exists(record_file): +# with open(record_file, 'a') as record: +# record.write("iteration: {} task: {} task finished at {}\n".format(iter_idx, task_idx, datetime.datetime.now().strftime("%H:%M:%S %D"))) +# else: +# with open(record_file, 'w') as record: +# record.write("iteration: {} task: {} task finished at {}\n".format(iter_idx, task_idx, datetime.datetime.now().strftime("%H:%M:%S %D"))) +# pass + +# def get_checkpoint(record_file): +# checkpoint = [-1, -1] +# if not os.path.exists(record_file): +# print("no record file exists, a new iteration will start.") +# return [-1, -1] +# else: +# with open(record_file, 'r') as record: +# for line in record.readlines(): +# content = line.split() +# if len(content) == 0: +# continue +# else: +# checkpoint = [int(content[1]), int(content[3])] +# print("The process will start after iteration {} task {}".format(checkpoint[0], checkpoint[1])) +# return checkpoint + +def get_checkpoint(record_file): + checkpoint = [-1, -1] + if not os.path.exists(record_file): + print("no record file exists, a new iteration will start.") + return [-1, -1] + else: + with open(record_file, 'r') as record: + for line in record.readlines(): + content = line.split() + if len(content) == 0: + continue + else: + checkpoint = [int(content[1]), int(content[3])] + print("The process will start after iteration {} task {}".format(checkpoint[0], checkpoint[1])) + return checkpoint + + +if __name__ == '__main__': + # replace("/home/dongdong/wyz/rid-kit/tests/tmp_utils/replace.txt", 'MODEL=[^ ] ', "MODEL=test.pd ") + # print(type(set_machine('/home/dongdong/wyz/rid-kit/tests/test_case/case_utils/slurm.json')).__name__) + ret = print_list(['we', 'rng', 'edg'], suffix='0') + # print(ret) \ No newline at end of file diff --git a/tests/benchmark_json/cv.json b/tests/benchmark_json/cv.json new file mode 100644 index 00000000..2b9b059e --- /dev/null +++ b/tests/benchmark_json/cv.json @@ -0,0 +1,15 @@ +{ + "_comment": " dihedral angles: phi, psi ", + "dih_angles" : [ [ {"name" : ["C"], "resid_shift" : -1}, + {"name" : ["N"], "resid_shift" : 0}, + {"name" : ["CA"], "resid_shift" : 0}, + {"name" : ["C"], "resid_shift" : 0} ], + [ {"name" : ["N"], "resid_shift" : 0}, + {"name" : ["CA"], "resid_shift" : 0}, + {"name" : ["C"], "resid_shift" : 0}, + {"name" : ["N"], "resid_shift" : 1} ] + ], + "selected_index": [0, 1, 2, 3, 4, 5, 8], + "alpha_idx_fmt": "%03d", + "angle_idx_fmt": "%02d" +} diff --git a/tests/benchmark_json/rid.json b/tests/benchmark_json/rid.json new file mode 100644 index 00000000..b5333791 --- /dev/null +++ b/tests/benchmark_json/rid.json @@ -0,0 +1,92 @@ +{ + "_comment": "Gromacs settings", + "gmx_prep": "gmx grompp -maxwarn 1", + "gmx_run": "gmx mdrun -ntmpi 1", + "gmx_split_traj": "echo 0 | gmx trjconv -sep -f traj.trr -o confs/conf.gro -vel", + + "_comment": "Simulation settings", + "template_dir": "./template", + "init_graph": [], + "numb_iter": 3, + "bf_traj_stride": 500, + + "_comment": "00.bias", + "numb_walkers": 2, + "bias_trust_lvl_1": 2, + "bias_trust_lvl_2": 3, + "bias_nsteps": 20000, + "bias_frame_freq": 20, + "sel_threshold": 2, + "cluster_threshold": 1.5, + "num_of_cluster_threshhold": 8, + "max_sel": 30, + "bias_dt": 0.002, + "bias_temperature": 320, + + "_comment": "01.res", + "res_nsteps": 25000, + "res_frame_freq": 50, + "res_dt": 0.002, + "res_temperature": 320, + "res_kappa": 500, + "res_traj_stride": 500, + "res_ang_stride": 5, + "res_prt_file": "plm.res.out", + "res_cmpf_error": false, + "init_numb_cluster_upper": 26, + "init_numb_cluster_lower": 16, + "_comment": "for md without bias", + "conf_start": 0, + "conf_every": 1, + + "_comment": "02.train", + "numb_model": 4, + + "_comment": "training parameters", + "neurons": [ 256, 128, 64, 32 ], + "resnet": true, + "batch_size": 128, + "numb_epoches": 2000, + "starter_lr": 0.0008, + "decay_steps": 120, + "decay_rate": 0.96, + "res_iter": 13, + "res_numb_epoches": 2000, + "res_starter_lr": 0.0008, + "res_olddata_ratio": 7, + "res_decay_steps": 120, + "res_decay_rate": 0.96, + + + + "_comment": "system resources", + "machine_type": "Slurm", + "queue_name": "GPU_2080Ti", + "cleanup": true, + "enhc_thread": 8, + "res_thread": 8, + "train_thread": 8, + + "enhc_number_node": 1, + "enhc_cpu_per_node": 8, + "enhc_gpu_per_node": 1, + "enhc_group_size": 1, + + "post_number_node": 1, + "post_cpu_per_node": 4, + "post_gpu_per_node": 0, + "post_group_size": 1, + + "res_number_node": 1, + "res_cpu_per_node": 8, + "res_gpu_per_node": 1, + "res_group_size": 10, + + "if_cuda_multi_devices": false, + "export_sources": [ + "PATH=/home/dongdong/gromacs-dp-rid/bin:$PATH" + ], + "_comment": "That's all" +} + + diff --git a/tests/benchmark_json/rid_not_enough.json b/tests/benchmark_json/rid_not_enough.json new file mode 100644 index 00000000..73958ca4 --- /dev/null +++ b/tests/benchmark_json/rid_not_enough.json @@ -0,0 +1,92 @@ +{ + "_comment": "Gromacs settings", + "gmx_prep": "gmx grompp -maxwarn 1", + "gmx_run": "gmx mdrun -ntmpi 1", + "gmx_split_traj": "echo 0 | gmx trjconv -sep -f traj.trr -o confs/conf.gro -vel", + + "_comment": "Simulation settings", + "template_dir": "./template", + "init_graph": [], + "numb_iter": 8, + "bf_traj_stride": 500, + + "_comment": "00.bias", + "numb_walkers": 1000, + "bias_trust_lvl_1": 2, + "bias_trust_lvl_2": 3, + "bias_nsteps": 20000, + "bias_frame_freq": 20, + "sel_threshold": 2, + "cluster_threshold": 1.5, + "num_of_cluster_threshhold": 8, + "max_sel": 30, + "bias_dt": 0.002, + "bias_temperature": 320, + + "_comment": "01.res", + "res_nsteps": 25000, + "res_frame_freq": 50, + "res_dt": 0.002, + "res_temperature": 320, + "res_kappa": 500, + "res_traj_stride": 500, + "res_ang_stride": 5, + "res_prt_file": "plm.res.out", + "res_cmpf_error": false, + "init_numb_cluster_upper": 26, + "init_numb_cluster_lower": 16, + "_comment": "for md without bias", + "conf_start": 0, + "conf_every": 1, + + "_comment": "02.train", + "numb_model": 4, + + "_comment": "training parameters", + "neurons": [ 256, 128, 64, 32 ], + "resnet": true, + "batch_size": 128, + "numb_epoches": 2000, + "starter_lr": 0.0008, + "decay_steps": 120, + "decay_rate": 0.96, + "res_iter": 13, + "res_numb_epoches": 2000, + "res_starter_lr": 0.0008, + "res_olddata_ratio": 7, + "res_decay_steps": 120, + "res_decay_rate": 0.96, + + + + "_comment": "system resources", + "machine_type": "Slurm", + "queue_name": "GPU_2080Ti", + "cleanup": true, + "enhc_thread": 8, + "res_thread": 8, + "train_thread": 8, + + "enhc_number_node": 1, + "enhc_cpu_per_node": 8, + "enhc_gpu_per_node": 1, + "enhc_group_size": 1, + + "post_number_node": 1, + "post_cpu_per_node": 4, + "post_gpu_per_node": 0, + "post_group_size": 1, + + "res_number_node": 1, + "res_cpu_per_node": 8, + "res_gpu_per_node": 1, + "res_group_size": 10, + + "if_cuda_multi_devices": false, + "export_sources": [ + "PATH=/home/dongdong/gromacs-dp-rid/bin:$PATH" + ], + "_comment": "That's all" +} + + diff --git a/tests/benchmark_mol/conf.gro b/tests/benchmark_mol/conf.gro new file mode 100644 index 00000000..2f667053 --- /dev/null +++ b/tests/benchmark_mol/conf.gro @@ -0,0 +1,9476 @@ +TC5B in water + 9473 + 1ASN N 1 1.120 2.777 1.604 -0.6201 0.2837 0.1286 + 1ASN H1 2 1.019 2.783 1.601 -0.5687 1.3644 0.5561 + 1ASN H2 3 1.153 2.821 1.689 1.0401 0.0871 -0.3980 + 1ASN H3 4 1.161 2.838 1.535 1.5769 1.9049 2.8145 + 1ASN CA 5 1.168 2.638 1.579 0.2191 -0.0103 0.2400 + 1ASN HA 6 1.125 2.593 1.668 -1.8332 -1.8518 -1.6038 + 1ASN CB 7 1.106 2.584 1.452 0.2401 0.2985 0.6630 + 1ASN HB1 8 1.159 2.612 1.361 -0.9504 1.6209 0.3733 + 1ASN HB2 9 0.999 2.603 1.451 -0.2925 -2.3867 -2.0511 + 1ASN CG 10 1.113 2.433 1.472 0.0870 0.4633 0.9903 + 1ASN OD1 11 1.042 2.370 1.550 0.1301 -0.3259 0.2855 + 1ASN ND2 12 1.205 2.366 1.401 0.4309 0.6028 -0.7961 + 1ASN HD21 13 1.272 2.414 1.342 1.2710 -1.2210 -1.3453 + 1ASN HD22 14 1.222 2.269 1.424 5.5803 1.7282 0.7256 + 1ASN C 15 1.318 2.626 1.577 0.3732 -0.4514 -0.9065 + 1ASN O 16 1.362 2.526 1.628 0.5213 -0.7825 0.1721 + 2LEU N 17 1.388 2.728 1.523 -0.3547 -0.1980 -0.5603 + 2LEU H 18 1.345 2.810 1.483 0.6576 0.1328 -1.0069 + 2LEU CA 19 1.533 2.725 1.497 -0.4584 -0.3686 1.2633 + 2LEU HA 20 1.556 2.636 1.438 0.7515 2.6616 -3.0643 + 2LEU CB 21 1.566 2.829 1.389 -0.0831 0.3878 0.2438 + 2LEU HB1 22 1.487 2.817 1.315 2.2682 2.4597 -2.7386 + 2LEU HB2 23 1.659 2.802 1.340 -0.2791 -1.3193 0.7917 + 2LEU CG 24 1.568 2.974 1.437 0.3395 0.1510 -0.9432 + 2LEU HG 25 1.486 2.998 1.505 1.2657 1.2880 -0.1959 + 2LEU CD1 26 1.692 3.007 1.524 0.1025 0.2489 0.0084 + 2LEU HD11 27 1.668 2.984 1.628 0.1905 -0.2929 -0.0880 + 2LEU HD12 28 1.783 2.961 1.486 -0.3061 0.8661 -1.7743 + 2LEU HD13 29 1.707 3.114 1.516 -0.5369 0.3690 0.3310 + 2LEU CD2 30 1.569 3.074 1.323 -0.7748 -0.7214 0.3664 + 2LEU HD21 31 1.549 3.181 1.333 -1.9083 -0.7859 -1.0137 + 2LEU HD22 32 1.669 3.075 1.277 0.2388 2.3545 2.4601 + 2LEU HD23 33 1.493 3.032 1.257 -1.3688 -1.5016 1.5433 + 2LEU C 34 1.624 2.724 1.623 0.3777 -1.1878 -0.4136 + 2LEU O 35 1.742 2.689 1.611 0.6090 -0.2264 0.6847 + 3TYR N 36 1.575 2.761 1.739 -0.5983 -0.1989 -0.0916 + 3TYR H 37 1.482 2.801 1.745 -0.9165 -0.5517 -2.1884 + 3TYR CA 38 1.652 2.746 1.862 -0.6920 -0.1044 0.2664 + 3TYR HA 39 1.760 2.760 1.848 -0.9632 3.6825 1.3711 + 3TYR CB 40 1.615 2.858 1.960 -0.0739 -0.0484 0.4927 + 3TYR HB1 41 1.507 2.871 1.964 -0.5875 -2.7078 -2.6063 + 3TYR HB2 42 1.648 2.955 1.924 1.0948 -0.6156 -0.0188 + 3TYR CG 43 1.661 2.837 2.109 0.3788 0.6466 -0.6075 + 3TYR CD1 44 1.572 2.778 2.199 -0.0254 -0.6990 0.0749 + 3TYR HD1 45 1.488 2.723 2.160 -0.0130 0.9177 -2.3354 + 3TYR CE1 46 1.603 2.769 2.335 0.1504 0.4692 0.3918 + 3TYR HE1 47 1.533 2.729 2.408 0.6915 -0.6905 0.2730 + 3TYR CZ 48 1.735 2.816 2.379 0.2912 0.4293 0.6536 + 3TYR OH 49 1.767 2.801 2.507 -0.0234 -0.3806 0.1300 + 3TYR HH 50 1.843 2.853 2.533 1.7187 -1.3700 -2.7034 + 3TYR CE2 51 1.825 2.871 2.288 0.1244 0.0060 0.3138 + 3TYR HE2 52 1.924 2.903 2.317 -0.2599 1.4465 0.0487 + 3TYR CD2 53 1.782 2.885 2.156 -0.2822 0.0324 -0.0376 + 3TYR HD2 54 1.850 2.928 2.083 0.4881 -0.8467 0.1386 + 3TYR C 55 1.626 2.606 1.915 -0.0869 -0.3847 0.3314 + 3TYR O 56 1.718 2.542 1.967 0.1773 -1.0095 -0.0412 + 4ILE N 57 1.508 2.551 1.894 -0.1192 -0.5846 0.4933 + 4ILE H 58 1.444 2.599 1.832 0.3982 0.2361 0.5875 + 4ILE CA 59 1.495 2.410 1.917 -0.0087 0.0216 -0.2539 + 4ILE HA 60 1.535 2.406 2.019 2.6183 0.1701 -1.2297 + 4ILE CB 61 1.348 2.362 1.920 0.6304 0.1871 -0.6147 + 4ILE HB 62 1.298 2.414 1.839 -0.0461 -0.3534 -0.5472 + 4ILE CG2 63 1.331 2.206 1.893 -0.1702 -0.7206 0.0810 + 4ILE HG21 64 1.227 2.181 1.914 -0.5506 1.5689 1.0655 + 4ILE HG22 65 1.363 2.184 1.791 0.9725 0.1914 0.2305 + 4ILE HG23 66 1.394 2.150 1.961 1.2334 -1.2055 -1.6002 + 4ILE CG1 67 1.262 2.409 2.038 -0.3530 0.3890 -0.6077 + 4ILE HG11 68 1.161 2.370 2.024 -1.4941 3.3117 -0.8927 + 4ILE HG12 69 1.257 2.518 2.044 -0.3100 0.3419 0.3131 + 4ILE CD 70 1.319 2.363 2.172 0.3303 -0.2073 -0.6480 + 4ILE HD1 71 1.262 2.398 2.258 -0.8631 -1.2498 -1.0033 + 4ILE HD2 72 1.337 2.255 2.169 0.1797 -0.2169 -1.3469 + 4ILE HD3 73 1.415 2.415 2.180 -1.2155 2.3935 1.5835 + 4ILE C 74 1.590 2.326 1.829 -0.5824 0.4488 -0.1795 + 4ILE O 75 1.663 2.237 1.877 -0.1599 0.6574 0.2925 + 5GLN N 76 1.600 2.363 1.702 -0.3124 -0.1908 -0.2418 + 5GLN H 77 1.539 2.425 1.650 0.8470 0.8208 -0.4124 + 5GLN CA 78 1.685 2.288 1.610 -0.6444 0.0563 -0.9613 + 5GLN HA 79 1.663 2.181 1.614 0.4796 -0.1668 -0.4660 + 5GLN CB 80 1.645 2.336 1.471 0.3501 -0.7326 0.4093 + 5GLN HB1 81 1.673 2.441 1.461 1.1812 -1.0109 -0.2115 + 5GLN HB2 82 1.538 2.328 1.454 0.3959 -1.2630 0.3827 + 5GLN CG 83 1.711 2.260 1.356 0.1198 0.3377 -0.1474 + 5GLN HG1 84 1.818 2.276 1.365 0.0561 0.3050 0.7126 + 5GLN HG2 85 1.685 2.291 1.255 0.9372 0.3581 -0.3508 + 5GLN CD 86 1.699 2.104 1.367 0.3217 -0.2519 0.4393 + 5GLN OE1 87 1.591 2.053 1.390 0.2138 -0.2487 0.6958 + 5GLN NE2 88 1.809 2.026 1.363 0.0863 -0.1630 -0.4786 + 5GLN HE21 89 1.901 2.067 1.370 0.1764 -0.2407 -1.1561 + 5GLN HE22 90 1.798 1.926 1.362 0.0815 -0.1840 1.4526 + 5GLN C 91 1.835 2.305 1.637 0.2930 0.0894 -0.9199 + 5GLN O 92 1.916 2.208 1.605 -0.2397 -0.2381 -0.4353 + 6TRP N 93 1.880 2.420 1.686 -0.4164 0.3746 -0.0131 + 6TRP H 94 1.819 2.500 1.672 -2.1980 -0.7648 1.0687 + 6TRP CA 95 2.009 2.439 1.744 -0.1222 0.0715 0.3007 + 6TRP HA 96 2.082 2.411 1.668 -2.5750 0.9523 -2.4293 + 6TRP CB 97 2.033 2.587 1.767 -0.5089 0.0182 -0.0627 + 6TRP HB1 98 1.948 2.627 1.822 -0.3755 -0.9798 0.8996 + 6TRP HB2 99 2.029 2.631 1.668 -0.4630 -0.8204 -0.4439 + 6TRP CG 100 2.162 2.624 1.835 -0.5185 0.1998 -0.8424 + 6TRP CD1 101 2.268 2.661 1.770 -0.3338 -0.9326 0.2487 + 6TRP HD1 102 2.270 2.666 1.662 -1.0560 -0.5838 0.2477 + 6TRP NE1 103 2.366 2.691 1.855 0.5288 -0.5728 0.7138 + 6TRP HE1 104 2.458 2.727 1.834 0.6815 -0.8900 0.8268 + 6TRP CE2 105 2.326 2.674 1.988 -0.1355 -1.0867 0.0959 + 6TRP CZ2 106 2.390 2.681 2.110 -0.0223 -0.0772 0.0068 + 6TRP HZ2 107 2.493 2.711 2.118 0.0169 0.5503 -2.4993 + 6TRP CH2 108 2.319 2.650 2.227 0.4484 -0.7287 -0.4951 + 6TRP HH2 109 2.360 2.667 2.326 0.1779 -0.4456 -0.4327 + 6TRP CZ3 110 2.182 2.624 2.221 -0.1543 0.1269 -0.3014 + 6TRP HZ3 111 2.121 2.619 2.310 1.9741 2.1015 1.3504 + 6TRP CE3 112 2.119 2.607 2.098 -0.5257 0.1883 0.1247 + 6TRP HE3 113 2.017 2.571 2.101 -0.3672 -0.5102 -2.0950 + 6TRP CD2 114 2.190 2.629 1.979 0.5470 -0.2996 0.3315 + 6TRP C 115 2.037 2.352 1.872 0.4239 0.0987 0.3560 + 6TRP O 116 2.139 2.286 1.894 -0.1175 0.0325 0.2237 + 7LEU N 117 1.930 2.342 1.955 0.1692 -0.0661 0.7264 + 7LEU H 118 1.850 2.400 1.935 -0.5864 -1.2632 0.2346 + 7LEU CA 119 1.930 2.279 2.083 0.4129 -0.5378 0.3986 + 7LEU HA 120 2.021 2.311 2.135 -0.6794 0.2514 1.8485 + 7LEU CB 121 1.811 2.322 2.172 -0.0899 -0.7174 0.0627 + 7LEU HB1 122 1.720 2.301 2.117 2.4795 -2.4881 -3.7439 + 7LEU HB2 123 1.815 2.430 2.183 -0.6381 -0.8720 2.1092 + 7LEU CG 124 1.814 2.256 2.310 0.8375 -0.4696 -0.3050 + 7LEU HG 125 1.799 2.150 2.290 -1.8601 0.0495 -1.3169 + 7LEU CD1 126 1.949 2.296 2.381 -0.3362 0.0231 0.1938 + 7LEU HD11 127 1.936 2.270 2.486 -0.2536 1.9859 0.6999 + 7LEU HD12 128 2.035 2.239 2.345 -0.7957 0.2220 -1.2639 + 7LEU HD13 129 1.966 2.403 2.376 -1.2501 0.0964 -2.6074 + 7LEU CD2 130 1.705 2.313 2.399 -0.7971 -0.1801 1.1401 + 7LEU HD21 131 1.680 2.238 2.474 1.7397 -2.3053 -0.0745 + 7LEU HD22 132 1.736 2.407 2.446 -0.5319 -0.5761 1.7714 + 7LEU HD23 133 1.611 2.333 2.348 -0.0264 1.4982 0.3352 + 7LEU C 134 1.929 2.126 2.065 0.0865 -0.0733 -0.4135 + 7LEU O 135 1.999 2.059 2.141 0.2676 0.4981 -0.0511 + 8LYS N 136 1.853 2.070 1.968 -0.3590 0.0820 -0.3972 + 8LYS H 137 1.798 2.123 1.902 -0.6837 -0.8351 -0.8675 + 8LYS CA 138 1.851 1.922 1.957 0.7452 -0.4942 -0.6778 + 8LYS HA 139 1.878 1.882 2.055 1.5856 -1.1442 -1.1693 + 8LYS CB 140 1.708 1.867 1.922 -0.0585 0.2158 1.0440 + 8LYS HB1 141 1.643 1.915 1.995 -1.3352 -1.0382 0.7678 + 8LYS HB2 142 1.701 1.758 1.928 0.7025 0.0779 -0.5538 + 8LYS CG 143 1.661 1.906 1.780 0.6693 0.2761 0.0887 + 8LYS HG1 144 1.720 1.841 1.716 -1.7366 -0.0427 -1.8438 + 8LYS HG2 145 1.684 2.009 1.753 0.8282 0.3494 0.5022 + 8LYS CD 146 1.505 1.871 1.767 0.5497 -0.0215 -0.5448 + 8LYS HD1 147 1.459 1.936 1.842 3.3239 -1.0650 2.1811 + 8LYS HD2 148 1.471 1.771 1.794 -0.1828 -0.4615 -2.9850 + 8LYS CE 149 1.447 1.922 1.635 -0.6762 0.1803 -0.0892 + 8LYS HE1 150 1.486 2.024 1.633 -1.4558 0.4717 -0.4840 + 8LYS HE2 151 1.338 1.925 1.645 -0.8055 -3.4677 0.0929 + 8LYS NZ 152 1.482 1.830 1.526 -0.3981 -0.3640 0.1966 + 8LYS HZ1 153 1.431 1.743 1.522 -3.1644 1.2249 -0.4184 + 8LYS HZ2 154 1.474 1.871 1.434 -2.1265 -1.2564 -0.0662 + 8LYS HZ3 155 1.580 1.807 1.533 -0.8783 -3.2573 -1.7800 + 8LYS C 156 1.953 1.861 1.866 -0.2009 0.4899 -0.0239 + 8LYS O 157 1.990 1.749 1.878 0.1722 0.3986 -0.2709 + 9ASP N 158 2.011 1.950 1.787 0.4096 0.2529 -0.2241 + 9ASP H 159 1.988 2.048 1.801 1.4209 0.5447 -0.5870 + 9ASP CA 160 2.148 1.927 1.734 -0.1794 -1.0096 0.2157 + 9ASP HA 161 2.142 1.831 1.683 1.2673 -1.5277 0.9765 + 9ASP CB 162 2.196 2.037 1.636 0.7112 0.2942 -0.1027 + 9ASP HB1 163 2.194 2.134 1.687 -0.3998 0.9822 -1.3976 + 9ASP HB2 164 2.117 2.042 1.561 0.4408 0.5053 0.1907 + 9ASP CG 165 2.329 2.005 1.563 0.1553 0.4248 -0.4755 + 9ASP OD1 166 2.340 1.904 1.494 -0.2231 -0.3584 -0.4000 + 9ASP OD2 167 2.430 2.084 1.578 0.4167 0.5027 0.2556 + 9ASP C 168 2.248 1.905 1.853 0.1030 -0.0218 -0.3261 + 9ASP O 169 2.336 1.819 1.851 -0.2910 -0.2499 0.3530 + 10GLY N 170 2.224 1.971 1.965 0.6762 -0.0136 0.1242 + 10GLY H 171 2.141 2.029 1.959 0.4168 -0.5533 -1.7616 + 10GLY CA 172 2.290 1.956 2.095 0.3911 -1.2923 0.2538 + 10GLY HA1 173 2.381 1.897 2.082 0.3838 -1.3285 0.3647 + 10GLY HA2 174 2.221 1.895 2.155 1.7462 -1.6329 1.4964 + 10GLY C 175 2.323 2.090 2.160 0.2386 0.4802 -0.0372 + 10GLY O 176 2.349 2.086 2.276 -0.1291 -0.4966 0.7450 + 11GLY N 177 2.314 2.208 2.095 0.0311 0.4190 0.2879 + 11GLY H 178 2.294 2.207 1.996 0.1502 -1.9031 0.2700 + 11GLY CA 179 2.311 2.339 2.163 -0.0460 -0.2737 -0.5169 + 11GLY HA1 180 2.215 2.345 2.215 0.5228 -1.9372 0.7928 + 11GLY HA2 181 2.309 2.410 2.081 1.3160 -1.3023 -1.4502 + 11GLY C 182 2.433 2.366 2.256 -0.6781 0.3759 -0.1285 + 11GLY O 183 2.539 2.397 2.208 0.1800 -0.1511 0.4126 + 12PRO N 184 2.423 2.348 2.389 -0.3681 -0.7382 -0.2867 + 12PRO CD 185 2.299 2.354 2.471 -0.6170 -0.1911 0.7016 + 12PRO HD1 186 2.251 2.256 2.471 -0.5290 -0.2608 2.6161 + 12PRO HD2 187 2.231 2.432 2.438 0.0872 0.7904 1.5149 + 12PRO CG 188 2.345 2.383 2.614 -0.8579 0.1785 -0.3151 + 12PRO HG1 189 2.279 2.357 2.697 0.2793 2.0070 1.1854 + 12PRO HG2 190 2.362 2.490 2.617 2.8110 -0.3436 -0.5275 + 12PRO CB 191 2.481 2.327 2.614 1.0649 0.0451 0.1426 + 12PRO HB1 192 2.466 2.219 2.614 -0.5813 0.2590 0.8924 + 12PRO HB2 193 2.543 2.366 2.694 0.2829 1.5049 0.0516 + 12PRO CA 194 2.542 2.356 2.476 0.6617 0.1966 -0.8277 + 12PRO HA 195 2.578 2.459 2.478 0.6385 0.2381 -2.0204 + 12PRO C 196 2.656 2.261 2.435 -0.3712 0.6488 0.3163 + 12PRO O 197 2.775 2.299 2.437 -0.1758 0.1537 0.4817 + 13SER N 198 2.623 2.139 2.393 -0.0950 0.3053 -0.2375 + 13SER H 199 2.528 2.105 2.395 -0.2412 0.7539 0.6326 + 13SER CA 200 2.717 2.043 2.333 0.5647 0.1231 0.5784 + 13SER HA 201 2.790 2.013 2.408 3.0195 2.4487 -0.7878 + 13SER CB 202 2.632 1.924 2.286 0.1727 -0.5215 0.5248 + 13SER HB1 203 2.695 1.837 2.263 -0.6545 -0.7930 -0.7995 + 13SER HB2 204 2.578 1.944 2.193 1.2646 0.6900 0.1366 + 13SER OG 205 2.546 1.883 2.386 0.2321 -0.0838 -0.1318 + 13SER HG 206 2.496 1.813 2.343 -0.4942 0.1502 0.3384 + 13SER C 207 2.802 2.094 2.214 0.0526 -0.3097 0.2914 + 13SER O 208 2.895 2.029 2.167 0.5705 -0.4885 0.1387 + 14SER N 209 2.765 2.212 2.157 0.4474 -0.4783 -0.1094 + 14SER H 210 2.684 2.259 2.194 1.6060 1.2794 0.2590 + 14SER CA 211 2.838 2.273 2.041 0.1211 -0.4045 0.1211 + 14SER HA 212 2.890 2.190 1.992 1.5963 1.8518 -2.2758 + 14SER CB 213 2.740 2.323 1.938 0.5279 -0.6496 -0.3145 + 14SER HB1 214 2.798 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2.726 2.832 2.183 -0.5172 -0.3534 -0.3137 + 17PRO N 251 2.758 3.018 2.071 -0.4966 -0.2092 -0.1332 + 17PRO CD 252 2.836 3.109 1.994 0.8054 -0.4983 -0.1247 + 17PRO HD1 253 2.822 3.093 1.887 -1.9539 1.1506 -0.0592 + 17PRO HD2 254 2.938 3.096 2.031 1.5617 0.3542 -1.8434 + 17PRO CG 255 2.786 3.247 2.046 -0.2356 0.5754 0.4922 + 17PRO HG1 256 2.800 3.316 1.963 0.1725 -2.0873 -1.7175 + 17PRO HG2 257 2.860 3.264 2.125 -0.8117 -3.2581 1.9670 + 17PRO CB 258 2.650 3.234 2.104 0.2739 -0.1146 0.9033 + 17PRO HB1 259 2.583 3.266 2.025 0.2513 2.7224 2.0245 + 17PRO HB2 260 2.632 3.283 2.200 -2.5115 -2.1495 1.4841 + 17PRO CA 261 2.635 3.082 2.119 -0.5777 0.5658 -0.0550 + 17PRO HA 262 2.626 3.060 2.225 -2.8263 2.3748 0.1839 + 17PRO C 263 2.512 3.030 2.043 -0.1368 -0.1682 -0.1018 + 17PRO O 264 2.531 2.995 1.926 -0.4220 -0.1324 -0.4565 + 18PRO N 265 2.397 3.040 2.108 0.3226 0.2200 -0.0197 + 18PRO CD 266 2.385 3.044 2.248 0.9798 0.1239 -0.5349 + 18PRO HD1 267 2.401 3.148 2.278 -0.1140 0.4166 -0.9212 + 18PRO 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19PRO CB 286 2.076 3.098 1.609 -0.6148 -0.3746 0.1006 + 19PRO HB1 287 2.013 3.160 1.546 0.1761 0.3594 0.0280 + 19PRO HB2 288 2.147 3.038 1.552 -2.4344 -2.7868 0.2739 + 19PRO CA 289 2.156 3.175 1.712 0.4380 0.2885 -0.0078 + 19PRO HA 290 2.257 3.193 1.675 -0.1539 3.1301 -0.3998 + 19PRO C 291 2.078 3.304 1.744 0.0481 -0.2793 -0.0736 + 19PRO O 292 1.991 3.309 1.829 0.5706 0.2869 -0.4377 + 20SER N 293 2.117 3.409 1.667 0.4231 0.2464 0.2888 + 20SER H 294 2.187 3.398 1.595 -0.4690 -1.2296 -0.3918 + 20SER CA 295 2.040 3.535 1.664 -0.2840 0.7274 0.3613 + 20SER HA 296 1.933 3.513 1.673 -0.3503 0.6664 -0.5064 + 20SER CB 297 2.086 3.636 1.774 -0.0284 0.4446 -0.2641 + 20SER HB1 298 2.034 3.732 1.771 -2.8047 -1.0402 -1.2067 + 20SER HB2 299 2.192 3.659 1.760 -0.5753 3.9058 0.7054 + 20SER OG 300 2.047 3.575 1.894 0.4991 0.4855 0.3349 + 20SER HG 301 2.024 3.485 1.869 -2.6297 1.8528 -1.9467 + 20SER C 302 2.047 3.609 1.530 0.0597 -0.3618 0.4829 + 20SER OC1 303 1.949 3.673 1.492 0.4147 0.0917 -0.1419 + 20SER OC2 304 2.151 3.600 1.460 0.0057 0.1028 -0.6370 + 21SOL OW 305 0.989 1.410 4.516 -0.0457 0.3612 -0.0498 + 21SOL HW1 306 0.928 1.384 4.585 -0.1133 -1.5430 -0.7967 + 21SOL HW2 307 1.024 1.327 4.483 0.4979 1.2795 -1.8242 + 22SOL OW 308 4.349 0.121 1.807 0.2788 -0.1783 0.2903 + 22SOL HW1 309 4.306 0.147 1.888 0.6007 0.6225 0.2037 + 22SOL HW2 310 4.382 0.202 1.769 0.7135 -0.6248 -0.3138 + 23SOL OW 311 4.562 2.054 0.733 -0.0243 0.4465 -0.1103 + 23SOL HW1 312 4.547 2.014 0.647 0.5289 -0.5674 0.2593 + 23SOL HW2 313 4.535 2.145 0.722 0.0919 0.3355 -1.3714 + 24SOL OW 314 4.398 0.246 1.190 0.1710 0.4437 0.0657 + 24SOL HW1 315 4.325 0.185 1.200 0.4011 0.0518 -0.5482 + 24SOL HW2 316 4.472 0.202 1.231 0.7061 -0.4038 -1.7224 + 25SOL OW 317 1.899 2.218 1.114 0.2188 0.3369 -0.5350 + 25SOL HW1 318 1.922 2.273 1.039 1.7027 0.0372 -0.3197 + 25SOL HW2 319 1.961 2.244 1.182 -0.7913 0.2569 0.4369 + 26SOL OW 320 0.618 1.462 1.770 0.4631 -0.2490 -0.6869 + 26SOL HW1 321 0.575 1.482 1.853 0.6163 -1.4905 -0.2944 + 26SOL HW2 322 0.702 1.425 1.796 0.3202 -1.0642 -1.3949 + 27SOL OW 323 3.947 0.098 4.444 -0.5138 0.4732 0.4780 + 27SOL HW1 324 3.991 0.136 4.367 -0.9442 0.8305 0.4026 + 27SOL HW2 325 3.895 0.027 4.408 1.5371 -1.2549 0.8319 + 28SOL OW 326 1.466 0.929 1.094 0.1246 0.1811 0.0410 + 28SOL HW1 327 1.481 0.928 1.189 -0.8416 -1.0384 0.1874 + 28SOL HW2 328 1.444 1.019 1.074 2.6556 0.9751 0.6040 + 29SOL OW 329 1.719 0.674 1.637 -0.0269 -0.3454 -0.0806 + 29SOL HW1 330 1.797 0.730 1.635 -0.3352 0.0405 -1.5206 + 29SOL HW2 331 1.731 0.613 1.565 -1.9110 0.9094 -1.5074 + 30SOL OW 332 0.913 0.494 4.321 0.0658 -0.5798 -0.3761 + 30SOL HW1 333 0.853 0.437 4.274 -0.7902 0.1239 -0.1566 + 30SOL HW2 334 0.863 0.523 4.398 0.8669 -0.4163 0.0845 + 31SOL OW 335 1.002 0.621 1.175 -0.0249 0.6391 0.5208 + 31SOL HW1 336 0.950 0.549 1.210 0.2060 0.0186 -0.4025 + 31SOL HW2 337 1.019 0.597 1.084 -0.6973 2.2786 -0.0577 + 32SOL OW 338 0.173 1.089 1.759 -0.3778 -0.2714 -0.0193 + 32SOL HW1 339 0.117 1.056 1.829 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-1.7836 0.2771 + 564SOL OW 1934 1.279 3.952 0.598 -0.0863 0.1473 0.1068 + 564SOL HW1 1935 1.186 3.939 0.618 0.0171 -0.6675 0.0665 + 564SOL HW2 1936 1.279 3.999 0.515 -0.4766 0.8878 0.5223 + 565SOL OW 1937 2.745 1.747 4.046 0.5847 -0.1193 0.3190 + 565SOL HW1 1938 2.718 1.818 4.105 -2.5015 -1.0373 0.0912 + 565SOL HW2 1939 2.703 1.769 3.963 1.4645 -1.0486 -0.3716 + 566SOL OW 1940 0.195 2.342 2.041 1.1784 -0.1176 -0.4673 + 566SOL HW1 1941 0.124 2.382 2.091 -1.1968 -4.8892 0.3366 + 566SOL HW2 1942 0.162 2.339 1.951 1.1347 -0.5998 -0.4397 + 567SOL OW 1943 0.359 3.713 0.555 -0.3249 0.2621 -0.0275 + 567SOL HW1 1944 0.357 3.631 0.504 0.8507 0.3210 -0.1776 + 567SOL HW2 1945 0.348 3.684 0.646 -0.0318 -0.0541 -0.0897 + 568SOL OW 1946 2.630 3.805 1.135 -0.6627 0.9796 0.2267 + 568SOL HW1 1947 2.611 3.854 1.055 2.5813 1.1016 -0.5419 + 568SOL HW2 1948 2.650 3.716 1.105 -2.9066 0.1002 1.2671 + 569SOL OW 1949 0.402 1.312 1.017 0.1390 -0.3725 0.3480 + 569SOL HW1 1950 0.312 1.295 1.046 0.1641 0.0631 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0.6418 -1.5822 + 752SOL HW2 2500 1.706 3.227 3.553 -0.8709 0.1322 0.7095 + 753SOL OW 2501 0.391 2.817 2.060 0.2977 -0.3432 0.5573 + 753SOL HW1 2502 0.348 2.732 2.066 -0.4762 -0.0120 -0.2218 + 753SOL HW2 2503 0.483 2.797 2.043 -0.0788 -1.0013 -0.6810 + 754SOL OW 2504 0.489 2.611 2.766 -0.6353 -0.1360 -0.0450 + 754SOL HW1 2505 0.421 2.604 2.833 0.0828 -2.0594 0.5197 + 754SOL HW2 2506 0.562 2.655 2.810 -0.4504 -0.6940 0.2062 + 755SOL OW 2507 0.075 4.052 3.470 -0.1164 -0.2354 0.4617 + 755SOL HW1 2508 0.088 4.070 3.377 -0.5940 -0.9039 0.2607 + 755SOL HW2 2509 0.110 4.129 3.514 0.1539 0.0685 -0.2682 + 756SOL OW 2510 4.281 1.228 1.549 0.0155 -0.7103 -0.5246 + 756SOL HW1 2511 4.255 1.201 1.461 0.4182 -2.5882 -0.0924 + 756SOL HW2 2512 4.369 1.191 1.560 -0.8576 -2.3025 1.4291 + 757SOL OW 2513 0.925 2.232 4.093 -0.4596 -0.0501 0.2307 + 757SOL HW1 2514 1.018 2.252 4.103 -0.6415 1.3418 -0.7367 + 757SOL HW2 2515 0.914 2.148 4.137 1.0982 0.1447 1.0322 + 758SOL OW 2516 4.554 3.734 2.719 -0.2610 0.1521 -0.5228 + 758SOL HW1 2517 4.582 3.674 2.650 1.9709 0.2838 0.2366 + 758SOL HW2 2518 4.573 3.688 2.800 -2.0923 0.3479 0.0401 + 759SOL OW 2519 1.631 2.913 3.047 -0.1998 0.2109 -0.1902 + 759SOL HW1 2520 1.559 2.895 2.988 0.5022 -2.1893 -0.3488 + 759SOL HW2 2521 1.658 3.003 3.026 -1.9225 0.4585 -1.3878 + 760SOL OW 2522 0.547 2.417 2.595 0.7319 0.5117 -0.2699 + 760SOL HW1 2523 0.572 2.379 2.679 -0.9897 -0.1968 -0.0664 + 760SOL HW2 2524 0.496 2.494 2.618 -0.6297 -0.2687 -0.6569 + 761SOL OW 2525 0.386 3.054 1.950 0.4839 -0.0107 -0.0017 + 761SOL HW1 2526 0.406 3.026 1.860 -0.2365 1.0846 -0.5206 + 761SOL HW2 2527 0.373 2.973 1.998 3.3092 -0.7019 -0.2933 + 762SOL OW 2528 0.943 3.416 3.037 -0.1043 -0.3120 0.0558 + 762SOL HW1 2529 1.000 3.349 3.000 1.2019 1.3068 -0.9149 + 762SOL HW2 2530 0.975 3.430 3.125 0.0616 -0.4601 0.0181 + 763SOL OW 2531 3.996 4.003 1.903 0.1262 -0.1387 -0.7271 + 763SOL HW1 2532 4.077 4.044 1.933 0.2614 0.6243 -2.0697 + 763SOL HW2 2533 3.954 3.970 1.983 1.7726 -0.5859 -0.0367 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769SOL HW2 2551 2.957 4.220 -0.015 0.6232 -1.3865 -1.2713 + 770SOL OW 2552 0.538 3.569 3.065 0.4484 0.3254 0.1061 + 770SOL HW1 2553 0.466 3.506 3.069 0.0776 0.6968 -0.6422 + 770SOL HW2 2554 0.563 3.571 2.973 0.9848 0.6845 0.2586 + 771SOL OW 2555 3.599 1.871 3.020 -0.2417 0.2400 0.2603 + 771SOL HW1 2556 3.675 1.910 2.978 0.2044 -0.1713 0.6822 + 771SOL HW2 2557 3.599 1.780 2.992 0.0665 -0.0434 1.1487 + 772SOL OW 2558 0.197 2.452 2.800 -0.0611 -0.0920 0.1097 + 772SOL HW1 2559 0.156 2.495 2.875 1.3335 2.2047 -0.4001 + 772SOL HW2 2560 0.239 2.374 2.837 -0.9403 0.0349 1.3992 + 773SOL OW 2561 1.550 2.375 4.070 0.0352 -0.2657 0.3431 + 773SOL HW1 2562 1.563 2.459 4.025 -0.4422 -0.6759 -0.5603 + 773SOL HW2 2563 1.458 2.375 4.095 0.3165 -0.0039 1.4147 + 774SOL OW 2564 0.582 2.675 3.857 0.0961 0.5608 0.0208 + 774SOL HW1 2565 0.524 2.611 3.817 0.3460 0.2847 0.1052 + 774SOL HW2 2566 0.524 2.746 3.884 -0.0282 0.9472 -1.2156 + 775SOL OW 2567 0.818 4.010 2.337 0.5648 0.8874 -0.2163 + 775SOL HW1 2568 0.897 4.053 2.368 0.5772 0.7560 -0.0691 + 775SOL HW2 2569 0.750 4.036 2.399 0.9537 -0.8134 0.9677 + 776SOL OW 2570 2.088 0.035 3.681 -0.0496 -0.1678 0.1884 + 776SOL HW1 2571 2.050 0.038 3.769 -0.8125 0.5833 -0.1594 + 776SOL HW2 2572 2.043 -0.038 3.638 -0.5380 0.2187 0.0366 + 777SOL OW 2573 4.002 2.142 0.452 -0.4216 0.1974 -0.4415 + 777SOL HW1 2574 4.057 2.144 0.530 -2.1943 1.2551 0.8033 + 777SOL HW2 2575 4.064 2.128 0.379 1.2653 -0.5664 1.0950 + 778SOL OW 2576 1.508 3.410 2.905 0.4111 -0.6158 0.2012 + 778SOL HW1 2577 1.453 3.412 2.983 -0.0203 -2.0009 -0.0591 + 778SOL HW2 2578 1.452 3.445 2.836 0.0754 -1.3734 0.0819 + 779SOL OW 2579 0.728 2.957 2.730 0.4137 -0.1769 0.0424 + 779SOL HW1 2580 0.660 2.972 2.663 0.6766 0.6154 -0.0521 + 779SOL HW2 2581 0.779 2.884 2.696 -0.4438 -0.8298 0.1499 + 780SOL OW 2582 4.147 1.293 2.227 -0.3675 0.1315 -0.1707 + 780SOL HW1 2583 4.204 1.365 2.253 -0.1127 -0.2788 0.4200 + 780SOL HW2 2584 4.119 1.253 2.309 -0.4825 -0.4662 -0.4952 + 781SOL OW 2585 1.942 2.342 3.791 -0.5644 0.4711 0.3711 + 781SOL HW1 2586 1.902 2.417 3.835 -2.0832 0.5138 -1.0516 + 781SOL HW2 2587 1.891 2.331 3.711 2.1018 0.3876 -1.3881 + 782SOL OW 2588 0.981 3.018 2.818 -0.0912 -0.1220 -0.7388 + 782SOL HW1 2589 0.892 3.050 2.807 0.7567 2.0709 -1.5006 + 782SOL HW2 2590 1.036 3.091 2.790 1.9458 -1.2997 0.1075 + 783SOL OW 2591 0.720 2.704 2.911 0.7988 -0.4246 0.0882 + 783SOL HW1 2592 0.804 2.669 2.881 0.7752 -0.1430 -0.3025 + 783SOL HW2 2593 0.740 2.792 2.943 0.7655 -0.5982 0.5883 + 784SOL OW 2594 1.666 1.946 2.543 -0.0554 -0.1365 -0.4142 + 784SOL HW1 2595 1.650 1.854 2.562 1.4975 -0.7548 -1.8652 + 784SOL HW2 2596 1.582 1.979 2.513 -1.2247 -0.4367 2.3971 + 785SOL OW 2597 2.423 4.433 4.003 0.0944 -0.4064 -0.3766 + 785SOL HW1 2598 2.471 4.492 4.061 -0.3678 -0.9479 0.5831 + 785SOL HW2 2599 2.480 4.357 3.994 1.0716 0.5369 -2.3166 + 786SOL OW 2600 0.746 4.221 4.294 0.1341 -0.0299 0.1415 + 786SOL HW1 2601 0.782 4.308 4.275 -1.7871 1.1928 1.8851 + 786SOL HW2 2602 0.779 4.199 4.381 -0.5278 -0.4170 0.2994 + 787SOL OW 2603 0.878 2.608 1.677 0.1607 -0.3766 -0.2763 + 787SOL HW1 2604 0.860 2.616 1.771 -0.0818 0.0187 -0.3551 + 787SOL HW2 2605 0.806 2.554 1.643 0.5347 -0.9610 -0.1454 + 788SOL OW 2606 4.569 3.131 2.613 0.5341 0.5022 -0.3511 + 788SOL HW1 2607 4.529 3.058 2.564 -0.7169 0.5540 0.5872 + 788SOL HW2 2608 4.615 3.089 2.685 -0.6774 0.6626 0.5314 + 789SOL OW 2609 0.941 2.649 2.702 -0.1733 0.1249 -0.1792 + 789SOL HW1 2610 0.934 2.653 2.606 -0.1356 -0.7183 -0.2272 + 789SOL HW2 2611 0.967 2.558 2.719 0.5338 0.4748 0.5902 + 790SOL OW 2612 1.319 3.025 3.072 -0.0066 0.0300 -0.2306 + 790SOL HW1 2613 1.326 2.951 3.013 2.1743 -0.2017 0.2984 + 790SOL HW2 2614 1.356 3.098 3.023 -0.5560 0.4113 -0.0899 + 791SOL OW 2615 1.964 2.859 3.768 -0.3537 0.3306 -0.0566 + 791SOL HW1 2616 1.959 2.951 3.795 0.1659 0.1446 0.6876 + 791SOL HW2 2617 2.005 2.862 3.682 2.9949 0.5872 1.4427 + 792SOL OW 2618 1.277 2.799 1.131 -0.2898 -0.0652 -0.2044 + 792SOL HW1 2619 1.318 2.822 1.047 1.3439 -0.1085 0.5631 + 792SOL HW2 2620 1.293 2.705 1.140 -0.6247 -0.0951 0.0673 + 793SOL OW 2621 1.170 2.665 3.894 -0.2981 0.0980 -0.3599 + 793SOL HW1 2622 1.182 2.759 3.902 0.6347 -0.1485 1.5086 + 793SOL HW2 2623 1.076 2.653 3.885 -0.5915 1.1322 1.1147 + 794SOL OW 2624 1.412 3.363 3.143 -0.2735 0.0147 -0.1813 + 794SOL HW1 2625 1.360 3.348 3.222 -0.1404 -3.1844 -0.6425 + 794SOL HW2 2626 1.503 3.357 3.172 -0.1482 2.5163 0.0535 + 795SOL OW 2627 4.229 3.714 1.787 -0.7013 -0.1324 -0.3997 + 795SOL HW1 2628 4.295 3.721 1.718 -0.1752 -3.1279 -0.2800 + 795SOL HW2 2629 4.271 3.751 1.865 0.2425 -0.5353 -0.7128 + 796SOL OW 2630 1.752 3.542 2.623 -0.1283 -0.2712 0.3395 + 796SOL HW1 2631 1.678 3.497 2.582 0.2628 -1.4433 0.8942 + 796SOL HW2 2632 1.830 3.502 2.584 0.2323 -0.2399 1.0112 + 797SOL OW 2633 4.052 2.397 3.335 -0.6186 -0.0139 -0.4057 + 797SOL HW1 2634 4.089 2.485 3.341 1.4380 -0.9773 2.6946 + 797SOL HW2 2635 3.997 2.390 3.413 1.0637 -2.2266 0.6158 + 798SOL OW 2636 4.512 1.316 2.543 0.6335 0.0103 -0.3867 + 798SOL HW1 2637 4.443 1.276 2.491 0.1475 -0.0183 0.2787 + 798SOL HW2 2638 4.517 1.262 2.622 0.6430 0.6749 0.0743 + 799SOL OW 2639 1.931 3.089 2.791 0.2821 -0.0428 0.2673 + 799SOL HW1 2640 1.934 3.005 2.837 0.3598 -0.1081 0.1421 + 799SOL HW2 2641 1.976 3.150 2.850 -2.7995 0.6956 2.0117 + 800SOL OW 2642 4.174 2.619 3.514 0.0939 0.0671 -0.0011 + 800SOL HW1 2643 4.242 2.635 3.579 0.7542 -0.5868 -0.5240 + 800SOL HW2 2644 4.139 2.706 3.495 -0.7261 0.1723 1.8797 + 801SOL OW 2645 1.128 3.422 1.743 0.1350 0.2404 0.2874 + 801SOL HW1 2646 1.146 3.511 1.713 1.7048 -0.3946 -0.7745 + 801SOL HW2 2647 1.169 3.417 1.829 -0.6134 0.7788 0.6716 + 802SOL OW 2648 4.198 2.058 2.996 -0.0905 0.1316 -0.2228 + 802SOL HW1 2649 4.140 2.132 3.015 -1.6383 -1.7614 2.7249 + 802SOL HW2 2650 4.274 2.072 3.054 0.8674 0.7559 -1.5827 + 803SOL OW 2651 2.260 4.224 1.715 -0.0927 0.8993 -0.1737 + 803SOL HW1 2652 2.238 4.155 1.777 2.0250 0.4739 0.1406 + 803SOL HW2 2653 2.180 4.275 1.706 -0.9481 -0.1201 1.5071 + 804SOL OW 2654 0.904 4.443 3.065 -0.1181 -0.4127 -0.0513 + 804SOL HW1 2655 0.989 4.486 3.060 -0.8169 1.0402 0.1313 + 804SOL HW2 2656 0.923 4.349 3.063 1.5681 -0.1127 1.3630 + 805SOL OW 2657 4.152 0.796 3.219 -0.2385 0.3397 0.2280 + 805SOL HW1 2658 4.187 0.716 3.257 -1.4699 -0.4038 -0.1837 + 805SOL HW2 2659 4.122 0.847 3.294 -1.7988 -0.7102 0.3204 + 806SOL OW 2660 1.664 0.674 2.199 0.7762 0.5825 0.2820 + 806SOL HW1 2661 1.714 0.698 2.277 1.2295 2.4732 -0.5558 + 806SOL HW2 2662 1.692 0.736 2.132 -0.0822 -0.5978 -1.2173 + 807SOL OW 2663 0.372 2.489 2.222 0.4091 0.4362 -0.2456 + 807SOL HW1 2664 0.446 2.440 2.260 0.5157 0.9948 0.2736 + 807SOL HW2 2665 0.355 2.446 2.139 0.4548 -0.5504 0.2447 + 808SOL OW 2666 1.837 2.053 3.124 -0.5363 -0.3733 0.2968 + 808SOL HW1 2667 1.873 2.103 3.197 0.9541 0.8918 -1.2512 + 808SOL HW2 2668 1.803 2.119 3.064 -0.5350 -1.3186 -0.7576 + 809SOL OW 2669 0.436 1.587 1.978 -0.0276 -0.0169 0.1220 + 809SOL HW1 2670 0.432 1.681 1.957 0.5899 -0.2690 -1.1987 + 809SOL HW2 2671 0.363 1.549 1.929 0.7888 -0.4634 -0.7796 + 810SOL OW 2672 4.339 1.495 3.342 -0.0999 0.3284 0.0047 + 810SOL HW1 2673 4.262 1.447 3.312 1.2785 -0.7961 -1.8507 + 810SOL HW2 2674 4.405 1.478 3.275 1.7111 1.4338 1.4647 + 811SOL OW 2675 0.612 3.364 2.545 0.5652 -0.0067 -0.0163 + 811SOL HW1 2676 0.580 3.342 2.633 -0.9635 -0.0340 -0.5701 + 811SOL HW2 2677 0.538 3.346 2.487 1.8573 -0.8564 -1.4379 + 812SOL OW 2678 1.543 2.191 4.399 0.2365 0.0391 0.0200 + 812SOL HW1 2679 1.605 2.254 4.436 -0.3587 0.0933 0.9366 + 812SOL HW2 2680 1.504 2.237 4.325 2.0510 -0.3688 -1.2177 + 813SOL OW 2681 1.009 2.620 3.203 -0.0253 -0.4117 -1.1486 + 813SOL HW1 2682 1.008 2.543 3.146 -4.5763 -0.0071 -1.7989 + 813SOL HW2 2683 1.040 2.691 3.146 -0.6187 -0.7955 -1.9588 + 814SOL OW 2684 0.233 2.876 2.293 0.3561 0.1519 0.1937 + 814SOL HW1 2685 0.180 2.955 2.297 -0.1265 -0.1673 0.0735 + 814SOL HW2 2686 0.280 2.882 2.210 -0.5814 -0.2687 -0.3680 + 815SOL OW 2687 3.924 1.253 1.788 0.2739 -0.0680 0.0150 + 815SOL HW1 2688 4.013 1.233 1.818 -0.0994 -1.2385 0.3648 + 815SOL HW2 2689 3.936 1.310 1.712 1.3774 -1.8126 -1.1442 + 816SOL OW 2690 1.274 3.681 2.618 -0.2716 -0.0707 0.3490 + 816SOL HW1 2691 1.351 3.738 2.615 0.5571 -1.1828 0.0208 + 816SOL HW2 2692 1.218 3.720 2.684 -1.0105 2.7422 -1.8509 + 817SOL OW 2693 4.345 0.814 1.557 -0.3240 -0.1254 -0.1397 + 817SOL HW1 2694 4.414 0.869 1.520 -1.2861 0.2930 -1.3870 + 817SOL HW2 2695 4.264 0.856 1.527 -1.0852 -1.4184 0.0914 + 818SOL OW 2696 0.911 0.573 3.313 -0.3497 0.0405 0.0392 + 818SOL HW1 2697 0.976 0.522 3.265 0.2996 0.5849 0.3348 + 818SOL HW2 2698 0.934 0.664 3.296 -1.0649 0.2413 0.1117 + 819SOL OW 2699 0.650 2.443 1.664 0.1246 -0.8354 -0.3948 + 819SOL HW1 2700 0.677 2.354 1.687 0.4488 -0.6525 -0.0514 + 819SOL HW2 2701 0.570 2.458 1.715 0.9625 -0.3521 0.8148 + 820SOL OW 2702 0.690 3.327 3.070 -0.1260 0.2057 0.2725 + 820SOL HW1 2703 0.785 3.334 3.063 -0.1027 -1.5620 -1.7377 + 820SOL HW2 2704 0.659 3.417 3.076 1.5919 0.8415 -0.1699 + 821SOL OW 2705 4.006 1.582 3.165 0.4527 0.1634 -0.2982 + 821SOL HW1 2706 3.927 1.613 3.120 0.4783 -0.4460 -0.7761 + 821SOL HW2 2707 3.992 1.605 3.257 -0.6587 -0.6939 -0.2366 + 822SOL OW 2708 1.015 2.859 2.443 -0.0561 0.1389 0.1434 + 822SOL HW1 2709 1.098 2.847 2.489 1.5174 0.5641 -2.5004 + 822SOL HW2 2710 1.005 2.780 2.390 1.3967 2.3893 -3.6426 + 823SOL OW 2711 0.214 2.637 2.392 0.4202 0.1551 -0.0463 + 823SOL HW1 2712 0.228 2.716 2.340 0.0506 0.3793 0.1940 + 823SOL HW2 2713 0.262 2.568 2.345 -0.0665 0.3172 -0.7827 + 824SOL OW 2714 0.496 2.776 4.511 -0.0957 -0.0336 -0.0822 + 824SOL HW1 2715 0.512 2.683 4.495 -1.3531 -0.2192 -0.2762 + 824SOL HW2 2716 0.439 2.803 4.440 0.5378 0.9804 -0.2212 + 825SOL OW 2717 1.035 4.567 2.796 -0.0989 0.0083 -0.3701 + 825SOL HW1 2718 1.079 4.583 2.880 0.3983 2.0209 -0.9739 + 825SOL HW2 2719 1.103 4.532 2.740 -0.0507 0.1181 -0.3800 + 826SOL OW 2720 4.237 1.465 1.920 0.2586 -0.1244 0.3281 + 826SOL HW1 2721 4.175 1.470 1.994 0.7681 -0.2630 0.7656 + 826SOL HW2 2722 4.323 1.468 1.961 0.5434 0.1782 -0.2948 + 827SOL OW 2723 0.863 1.786 2.333 0.4820 0.0948 -0.2155 + 827SOL HW1 2724 0.951 1.790 2.370 0.2667 -1.0447 0.4583 + 827SOL HW2 2725 0.807 1.762 2.407 -0.1588 -0.7850 -0.9640 + 828SOL OW 2726 1.507 3.413 2.131 0.3621 -0.4508 -0.2368 + 828SOL HW1 2727 1.499 3.444 2.222 -0.9941 -1.3855 -0.0286 + 828SOL HW2 2728 1.581 3.463 2.096 0.7636 0.0918 1.3092 + 829SOL OW 2729 1.466 3.571 2.377 0.0767 -0.1153 0.0935 + 829SOL HW1 2730 1.424 3.629 2.441 -1.0276 -0.5318 -0.2631 + 829SOL HW2 2731 1.478 3.488 2.424 0.2208 -0.0987 0.0883 + 830SOL OW 2732 1.151 3.517 1.422 0.5984 0.2769 -0.4721 + 830SOL HW1 2733 1.131 3.475 1.338 -1.8034 -1.8303 1.0537 + 830SOL HW2 2734 1.094 3.593 1.425 -2.9236 -2.2796 1.1883 + 831SOL OW 2735 1.958 4.223 2.069 -0.1021 -0.9025 -0.5443 + 831SOL HW1 2736 1.994 4.148 2.021 -0.6399 -1.3126 -0.3070 + 831SOL HW2 2737 1.997 4.299 2.026 -0.1775 -1.2882 -1.3054 + 832SOL OW 2738 1.352 1.871 2.241 -0.8239 -0.1912 -0.1576 + 832SOL HW1 2739 1.271 1.908 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1200SOL HW2 3844 1.383 0.127 2.512 -0.1251 -1.0803 -1.0193 + 1201SOL OW 3845 4.443 3.431 2.949 0.0659 0.0484 -0.4837 + 1201SOL HW1 3846 4.357 3.394 2.932 0.4631 -2.3452 2.2575 + 1201SOL HW2 3847 4.505 3.365 2.917 0.8086 -0.6952 2.3329 + 1202SOL OW 3848 3.445 1.503 1.974 -0.1297 0.6478 0.0652 + 1202SOL HW1 3849 3.355 1.471 1.962 0.2625 -0.0006 -1.2355 + 1202SOL HW2 3850 3.480 1.449 2.045 -1.2924 2.0571 1.7832 + 1203SOL OW 3851 0.391 3.080 3.590 0.2654 0.1344 0.4603 + 1203SOL HW1 3852 0.413 3.099 3.499 -0.3747 1.0285 0.4898 + 1203SOL HW2 3853 0.476 3.073 3.634 0.5821 4.0756 0.6682 + 1204SOL OW 3854 2.150 0.550 3.924 0.4983 -1.0563 -0.0750 + 1204SOL HW1 3855 2.150 0.508 3.838 -0.1649 -0.4250 -0.3856 + 1204SOL HW2 3856 2.239 0.536 3.957 1.1489 -0.1746 -1.4108 + 1205SOL OW 3857 4.283 0.397 3.566 0.1269 0.8438 0.8768 + 1205SOL HW1 3858 4.371 0.368 3.591 0.1167 0.9444 1.0323 + 1205SOL HW2 3859 4.233 0.393 3.648 0.1163 1.2738 0.8936 + 1206SOL OW 3860 0.189 0.549 0.320 0.4001 -0.1087 0.0583 + 1206SOL HW1 3861 0.137 0.503 0.256 -0.6845 1.1097 0.0486 + 1206SOL HW2 3862 0.186 0.641 0.293 -0.1276 0.4305 1.8676 + 1207SOL OW 3863 0.256 3.165 1.428 0.5147 0.1831 0.0831 + 1207SOL HW1 3864 0.247 3.229 1.499 0.1570 1.4271 -1.0609 + 1207SOL HW2 3865 0.339 3.122 1.445 0.1237 0.0147 1.6267 + 1208SOL OW 3866 1.518 0.400 3.431 0.4266 -0.2424 0.1750 + 1208SOL HW1 3867 1.435 0.382 3.475 -0.1201 0.0580 -0.7167 + 1208SOL HW2 3868 1.515 0.345 3.352 0.1051 1.4007 -0.9764 + 1209SOL OW 3869 0.252 4.254 1.617 0.0943 -0.2809 0.7072 + 1209SOL HW1 3870 0.308 4.186 1.653 2.5954 1.1493 -0.3900 + 1209SOL HW2 3871 0.303 4.334 1.624 -0.4601 0.5392 -3.2271 + 1210SOL OW 3872 0.267 3.045 0.290 -0.3712 0.1811 -0.4345 + 1210SOL HW1 3873 0.314 2.970 0.253 1.6537 0.4869 1.4383 + 1210SOL HW2 3874 0.279 3.115 0.226 1.8799 0.2909 0.0732 + 1211SOL OW 3875 2.547 3.546 3.061 -0.4597 -0.0558 -0.0793 + 1211SOL HW1 3876 2.586 3.598 3.132 0.5032 0.5800 -1.0551 + 1211SOL HW2 3877 2.453 3.550 3.078 -0.2205 -0.2490 1.3909 + 1212SOL OW 3878 0.653 0.165 3.292 -0.0616 0.0845 -0.0078 + 1212SOL HW1 3879 0.700 0.096 3.338 -0.1956 -0.0933 -0.1344 + 1212SOL HW2 3880 0.670 0.244 3.343 -0.2462 -0.1198 0.3739 + 1213SOL OW 3881 1.391 3.603 3.552 -0.0328 -0.0958 -0.2735 + 1213SOL HW1 3882 1.439 3.560 3.623 1.4543 0.8395 -0.6892 + 1213SOL HW2 3883 1.455 3.611 3.481 -1.1092 0.2311 -1.2139 + 1214SOL OW 3884 0.442 3.124 3.322 -0.1146 -0.3072 0.0702 + 1214SOL HW1 3885 0.385 3.053 3.293 -0.1007 -0.5391 0.6201 + 1214SOL HW2 3886 0.530 3.098 3.292 -0.2370 -0.1187 -0.4638 + 1215SOL OW 3887 1.030 4.118 2.826 0.5204 -0.1184 -0.3004 + 1215SOL HW1 3888 1.120 4.110 2.794 0.9842 1.5408 0.5376 + 1215SOL HW2 3889 1.036 4.094 2.919 -0.1571 -1.3397 -0.5682 + 1216SOL OW 3890 0.583 3.622 2.798 0.8880 0.6627 0.6364 + 1216SOL HW1 3891 0.580 3.629 2.703 -0.7624 0.4621 0.6527 + 1216SOL HW2 3892 0.523 3.689 2.830 0.0148 -0.4633 1.4529 + 1217SOL OW 3893 2.611 0.171 1.001 0.1473 -0.1529 0.4949 + 1217SOL HW1 3894 2.531 0.119 1.011 0.1263 0.0382 1.4643 + 1217SOL HW2 3895 2.622 0.212 1.087 0.4496 1.0239 -0.1076 + 1218SOL OW 3896 0.397 3.905 3.203 -0.1377 -0.0106 -0.2373 + 1218SOL HW1 3897 0.437 3.892 3.117 -1.1762 0.6057 -0.8258 + 1218SOL HW2 3898 0.445 3.978 3.241 -2.8575 2.9986 -2.3475 + 1219SOL OW 3899 1.684 3.539 1.950 0.3933 -0.2735 -0.1051 + 1219SOL HW1 3900 1.721 3.481 1.883 0.0416 0.4209 -0.9143 + 1219SOL HW2 3901 1.672 3.622 1.905 0.2034 0.2215 0.8482 + 1220SOL OW 3902 4.325 3.763 1.381 0.4942 -0.1662 0.8217 + 1220SOL HW1 3903 4.362 3.771 1.469 0.7595 -0.7525 0.7671 + 1220SOL HW2 3904 4.283 3.847 1.365 0.4677 -0.0470 1.4985 + 1221SOL OW 3905 0.764 4.228 2.085 -0.0303 -0.0006 0.6202 + 1221SOL HW1 3906 0.799 4.278 2.158 1.5791 0.1209 -0.2212 + 1221SOL HW2 3907 0.680 4.195 2.117 -0.7209 2.4944 1.4919 + 1222SOL OW 3908 4.196 3.421 1.918 -0.0691 -0.6049 -0.2010 + 1222SOL HW1 3909 4.182 3.358 1.988 -1.3078 0.0777 0.1864 + 1222SOL HW2 3910 4.262 3.482 1.953 -1.8588 0.6873 1.0458 + 1223SOL OW 3911 0.431 0.431 0.077 0.0649 0.8330 0.4102 + 1223SOL HW1 3912 0.497 0.402 0.140 0.6962 1.2820 -0.0359 + 1223SOL HW2 3913 0.444 0.525 0.071 -0.9780 1.0018 0.7153 + 1224SOL OW 3914 0.439 0.181 1.752 0.0885 -0.2875 -0.7965 + 1224SOL HW1 3915 0.484 0.262 1.775 -1.2081 0.0855 0.5171 + 1224SOL HW2 3916 0.407 0.195 1.663 -0.6083 0.8659 -0.3675 + 1225SOL OW 3917 1.264 4.236 3.922 -0.3844 0.5188 -0.7637 + 1225SOL HW1 3918 1.226 4.174 3.859 0.6723 -0.7885 -0.1262 + 1225SOL HW2 3919 1.233 4.205 4.007 -0.5352 1.3708 -0.5054 + 1226SOL OW 3920 1.212 3.440 2.203 -0.3061 0.3453 0.5797 + 1226SOL HW1 3921 1.186 3.501 2.134 -0.0044 2.6463 2.3993 + 1226SOL HW2 3922 1.306 3.427 2.190 -0.1507 1.1719 0.8209 + 1227SOL OW 3923 0.047 3.227 2.926 0.5938 0.5972 0.2283 + 1227SOL HW1 3924 0.021 3.173 3.001 0.3452 0.0031 -0.2870 + 1227SOL HW2 3925 0.085 3.165 2.864 0.2313 0.9996 -0.3965 + 1228SOL OW 3926 2.388 4.425 3.197 -0.2986 -0.1030 0.0860 + 1228SOL HW1 3927 2.381 4.334 3.170 0.8812 -0.3064 0.4737 + 1228SOL HW2 3928 2.382 4.475 3.115 0.8330 -0.6124 -0.3110 + 1229SOL OW 3929 2.827 2.806 3.070 -0.3711 0.3078 -0.6969 + 1229SOL HW1 3930 2.819 2.902 3.076 0.9913 0.4133 -0.4749 + 1229SOL HW2 3931 2.840 2.778 3.161 1.7298 0.1534 -1.0347 + 1230SOL OW 3932 3.786 1.627 2.478 0.1106 -0.7382 0.6476 + 1230SOL HW1 3933 3.758 1.687 2.409 -0.7290 -1.0123 0.7421 + 1230SOL HW2 3934 3.778 1.540 2.440 1.1254 -0.8055 0.5813 + 1231SOL OW 3935 1.799 3.879 4.216 0.1611 0.0525 -0.4355 + 1231SOL HW1 3936 1.790 3.783 4.216 1.9774 -0.1372 -0.3272 + 1231SOL HW2 3937 1.874 3.895 4.274 0.1349 1.5139 -0.8130 + 1232SOL OW 3938 0.049 3.810 3.211 -0.0783 0.3865 -0.0081 + 1232SOL HW1 3939 0.114 3.880 3.204 -0.6579 1.1710 2.1495 + 1232SOL HW2 3940 -0.035 3.855 3.201 -0.4312 -0.0730 0.8610 + 1233SOL OW 3941 4.532 4.160 2.845 0.0984 0.4436 0.3330 + 1233SOL HW1 3942 4.523 4.137 2.752 0.6396 0.2675 0.3261 + 1233SOL HW2 3943 4.457 4.118 2.887 1.1682 -1.4940 0.3508 + 1234SOL OW 3944 0.274 0.315 2.334 -0.4076 0.2135 -0.2118 + 1234SOL HW1 3945 0.261 0.409 2.324 0.8834 0.8224 2.9701 + 1234SOL HW2 3946 0.203 0.287 2.391 0.1585 -0.4120 0.1924 + 1235SOL OW 3947 0.635 4.037 2.567 -0.3402 0.5196 0.0631 + 1235SOL HW1 3948 0.584 4.067 2.642 -0.3928 -0.8803 0.6009 + 1235SOL HW2 3949 0.714 4.000 2.606 -0.3355 -0.1480 -0.5821 + 1236SOL OW 3950 0.866 3.717 2.334 -0.3685 0.1905 -0.2659 + 1236SOL HW1 3951 0.953 3.696 2.367 -0.4180 1.3507 0.6479 + 1236SOL HW2 3952 0.847 3.804 2.371 -2.0393 -0.1927 -0.1941 + 1237SOL OW 3953 0.247 0.292 4.512 0.3769 0.1430 -0.0804 + 1237SOL HW1 3954 0.241 0.197 4.522 0.2725 0.1488 -0.0926 + 1237SOL HW2 3955 0.305 0.321 4.583 -0.3486 0.1846 0.4981 + 1238SOL OW 3956 0.027 3.719 0.477 -0.6191 0.6508 -0.2218 + 1238SOL HW1 3957 0.044 3.725 0.571 -0.6505 -0.8269 -0.1033 + 1238SOL HW2 3958 -0.019 3.636 0.467 0.8099 0.0082 -1.7282 + 1239SOL OW 3959 1.814 0.378 3.909 0.1679 -0.2078 -0.4680 + 1239SOL HW1 3960 1.909 0.387 3.905 0.1703 -0.2993 -0.6284 + 1239SOL HW2 3961 1.784 0.399 3.821 0.0320 -0.0916 -0.3929 + 1240SOL OW 3962 2.185 4.314 3.874 -0.3700 0.1175 -0.0731 + 1240SOL HW1 3963 2.202 4.267 3.792 1.8325 1.6505 -0.5650 + 1240SOL HW2 3964 2.244 4.273 3.937 -2.1810 -1.1652 0.8048 + 1241SOL OW 3965 1.296 0.608 4.147 0.1647 -0.3781 0.5506 + 1241SOL HW1 3966 1.348 0.613 4.067 -1.1882 0.2435 -0.3034 + 1241SOL HW2 3967 1.245 0.689 4.148 0.1685 -0.3728 2.0532 + 1242SOL OW 3968 1.435 0.028 3.424 -0.7961 -0.3110 0.3547 + 1242SOL HW1 3969 1.436 -0.063 3.394 0.5242 0.2346 -1.2982 + 1242SOL HW2 3970 1.361 0.068 3.377 -1.1433 -0.4214 0.7987 + 1243SOL OW 3971 1.210 4.538 0.370 0.1078 -0.0438 0.6044 + 1243SOL HW1 3972 1.203 4.505 0.460 -1.5379 -1.4262 -0.0152 + 1243SOL HW2 3973 1.257 4.621 0.379 1.3737 -0.9366 2.5627 + 1244SOL OW 3974 2.554 0.176 4.371 -0.2187 -0.9147 -0.2703 + 1244SOL HW1 3975 2.531 0.226 4.449 -0.8835 -1.2147 -0.2739 + 1244SOL HW2 3976 2.650 0.179 4.368 -0.2233 -0.2644 0.1346 + 1245SOL OW 3977 4.338 0.064 0.785 -0.1583 -0.7448 -0.1223 + 1245SOL HW1 3978 4.306 0.112 0.708 -1.4593 0.8331 1.3650 + 1245SOL HW2 3979 4.416 0.113 0.812 -1.6225 0.7244 1.5385 + 1246SOL OW 3980 2.252 3.817 0.619 0.7584 0.1540 1.2510 + 1246SOL HW1 3981 2.252 3.733 0.665 0.0645 0.1095 1.1758 + 1246SOL HW2 3982 2.229 3.881 0.686 -2.9197 -0.2233 0.4474 + 1247SOL OW 3983 0.156 4.167 3.999 0.1531 0.2458 0.1004 + 1247SOL HW1 3984 0.065 4.193 4.012 0.3249 0.4473 0.8775 + 1247SOL HW2 3985 0.205 4.215 4.065 0.6796 -0.8000 0.4749 + 1248SOL OW 3986 0.607 0.803 4.331 -0.3115 0.3340 -0.2391 + 1248SOL HW1 3987 0.536 0.741 4.313 0.4058 -0.7086 0.3941 + 1248SOL HW2 3988 0.563 0.883 4.359 -1.2834 0.4367 -2.0375 + 1249SOL OW 3989 3.492 3.176 4.352 -0.2409 0.0448 -0.3575 + 1249SOL HW1 3990 3.587 3.188 4.356 -0.3201 0.4035 0.5497 + 1249SOL HW2 3991 3.481 3.083 4.333 0.3166 0.6272 -3.9344 + 1250SOL OW 3992 1.621 3.005 0.005 0.0393 0.4528 -0.2494 + 1250SOL HW1 3993 1.630 2.933 -0.057 -0.0536 0.4376 -0.2445 + 1250SOL HW2 3994 1.553 2.976 0.067 1.3838 -0.2920 0.9172 + 1251SOL OW 3995 1.689 0.730 3.870 0.8203 0.4094 0.0474 + 1251SOL HW1 3996 1.721 0.697 3.786 -1.4834 -1.3489 -0.1743 + 1251SOL HW2 3997 1.654 0.817 3.850 -0.7299 -0.4397 -1.0712 + 1252SOL OW 3998 4.498 3.176 3.439 -0.4765 -0.5190 0.2768 + 1252SOL HW1 3999 4.560 3.187 3.367 -0.6831 -0.4899 0.1040 + 1252SOL HW2 4000 4.441 3.252 3.434 -1.5293 -1.3461 -0.5559 + 1253SOL OW 4001 0.283 4.255 3.051 0.3020 -0.3901 -0.5050 + 1253SOL HW1 4002 0.369 4.245 3.011 0.1423 0.3466 -1.0373 + 1253SOL HW2 4003 0.264 4.348 3.045 -1.1394 -0.7453 -1.6537 + 1254SOL OW 4004 0.400 4.038 0.846 0.6715 0.3905 0.1525 + 1254SOL HW1 4005 0.480 3.989 0.865 0.2731 0.2369 1.4777 + 1254SOL HW2 4006 0.383 4.089 0.926 -2.8356 -2.7467 1.5340 + 1255SOL OW 4007 0.294 1.012 0.877 0.0716 -0.5946 -0.3430 + 1255SOL HW1 4008 0.314 1.023 0.784 -0.8473 0.4959 -0.4251 + 1255SOL HW2 4009 0.378 1.023 0.922 0.6008 -1.6157 -1.0739 + 1256SOL OW 4010 1.268 0.235 0.496 -0.5327 0.6300 0.2157 + 1256SOL HW1 4011 1.187 0.234 0.547 -0.3217 2.7751 0.6318 + 1256SOL HW2 4012 1.247 0.288 0.419 -0.9489 -2.8270 -2.1764 + 1257SOL OW 4013 1.172 3.811 0.225 -0.1359 -0.1953 0.5910 + 1257SOL HW1 4014 1.242 3.758 0.263 -0.0877 0.9964 2.2039 + 1257SOL HW2 4015 1.203 3.831 0.136 1.7098 0.5357 1.3644 + 1258SOL OW 4016 0.642 0.225 4.556 0.1325 0.3445 -0.1199 + 1258SOL HW1 4017 0.696 0.224 4.634 -1.8409 -1.2972 1.2844 + 1258SOL HW2 4018 0.662 0.143 4.511 0.5824 0.8582 -0.8719 + 1259SOL OW 4019 0.418 3.484 0.424 0.4799 -0.3540 0.4459 + 1259SOL HW1 4020 0.428 3.392 0.449 0.0804 -0.4780 0.1550 + 1259SOL HW2 4021 0.496 3.503 0.372 -0.0692 -0.8986 -0.5826 + 1260SOL OW 4022 1.163 3.318 4.506 -0.2130 -0.5864 -0.2361 + 1260SOL HW1 4023 1.070 3.324 4.482 -0.7577 -3.0868 1.0572 + 1260SOL HW2 4024 1.197 3.249 4.450 0.6833 -0.2292 -0.1313 + 1261SOL OW 4025 1.540 0.972 3.784 0.4744 -0.1696 -0.1566 + 1261SOL HW1 4026 1.465 0.995 3.838 0.4163 0.0053 -0.3089 + 1261SOL HW2 4027 1.600 1.046 3.791 -0.0073 0.3303 -1.1706 + 1262SOL OW 4028 2.126 3.638 4.292 -0.4467 0.2691 -0.1158 + 1262SOL HW1 4029 2.212 3.626 4.333 0.3717 1.1920 -1.5314 + 1262SOL HW2 4030 2.067 3.652 4.366 0.3914 -1.5777 0.9483 + 1263SOL OW 4031 4.409 2.865 3.235 -0.9210 0.0999 -0.2720 + 1263SOL HW1 4032 4.500 2.884 3.213 -0.1686 -0.5368 2.1471 + 1263SOL HW2 4033 4.389 2.785 3.186 -0.0948 0.1209 -0.6478 + 1264SOL OW 4034 0.684 4.457 3.767 -0.2760 -0.5941 -0.3854 + 1264SOL HW1 4035 0.624 4.386 3.744 -2.1453 0.0031 2.3696 + 1264SOL HW2 4036 0.678 4.519 3.694 -2.7526 -0.7213 -0.3251 + 1265SOL OW 4037 0.281 3.831 3.444 -0.0232 -1.0209 0.1578 + 1265SOL HW1 4038 0.325 3.841 3.360 0.0357 2.7198 0.5215 + 1265SOL HW2 4039 0.206 3.891 3.438 0.2938 -0.2729 2.9177 + 1266SOL OW 4040 1.332 4.058 4.553 -0.0111 -0.1003 -0.1891 + 1266SOL HW1 4041 1.359 4.090 4.639 0.7183 -0.0056 -0.4503 + 1266SOL HW2 4042 1.403 4.001 4.525 -0.5656 -0.6712 -0.4330 + 1267SOL OW 4043 1.912 4.476 2.240 0.3961 0.1823 -0.3675 + 1267SOL HW1 4044 1.955 4.529 2.173 1.2782 -1.9357 -1.5569 + 1267SOL HW2 4045 1.897 4.391 2.197 0.3702 -1.0006 1.8931 + 1268SOL OW 4046 4.175 2.765 2.911 0.3731 0.3987 -0.2990 + 1268SOL HW1 4047 4.083 2.790 2.920 0.6130 1.3896 -0.5187 + 1268SOL HW2 4048 4.172 2.671 2.895 -0.4681 -0.0097 2.0231 + 1269SOL OW 4049 2.132 4.545 4.518 0.1182 0.1956 -0.8855 + 1269SOL HW1 4050 2.042 4.577 4.510 -0.0897 0.5328 2.1797 + 1269SOL HW2 4051 2.182 4.622 4.545 0.4898 -0.8851 1.7079 + 1270SOL OW 4052 0.822 0.064 3.957 -0.0206 0.6666 0.3463 + 1270SOL HW1 4053 0.773 0.002 3.902 0.4900 1.1900 -0.7021 + 1270SOL HW2 4054 0.849 0.133 3.897 -1.9036 2.7232 1.7869 + 1271SOL OW 4055 4.316 2.604 0.021 -0.1427 0.2439 -0.5971 + 1271SOL HW1 4056 4.317 2.529 0.080 -0.0738 -0.6504 -1.7182 + 1271SOL HW2 4057 4.365 2.575 -0.055 -0.2156 1.3945 -1.0968 + 1272SOL OW 4058 0.324 0.655 3.929 0.2568 0.1380 0.9256 + 1272SOL HW1 4059 0.331 0.733 3.872 0.8564 0.9779 2.1321 + 1272SOL HW2 4060 0.330 0.581 3.868 -1.3955 1.0158 -0.3699 + 1273SOL OW 4061 2.959 3.583 0.197 -0.2798 -0.2283 0.1990 + 1273SOL HW1 4062 3.049 3.615 0.189 -0.6806 0.6567 -1.0126 + 1273SOL HW2 4063 2.930 3.615 0.282 0.1821 0.4805 0.0974 + 1274SOL OW 4064 1.090 3.983 3.387 -0.1481 0.0642 0.0266 + 1274SOL HW1 4065 1.042 3.921 3.332 -0.4894 -0.2265 0.6544 + 1274SOL HW2 4066 1.022 4.028 3.436 0.3300 -1.9669 2.6460 + 1275SOL OW 4067 2.431 4.233 4.243 -0.1955 0.4011 -0.3379 + 1275SOL HW1 4068 2.415 4.320 4.279 -1.4908 -0.3332 0.8887 + 1275SOL HW2 4069 2.352 4.213 4.192 0.7143 0.5372 -1.8374 + 1276SOL OW 4070 4.175 3.313 4.273 -0.2224 -0.6031 0.1491 + 1276SOL HW1 4071 4.181 3.266 4.356 0.7654 2.5626 1.9359 + 1276SOL HW2 4072 4.266 3.334 4.250 -0.5817 -0.3546 -1.1161 + 1277SOL OW 4073 1.189 4.423 3.711 -0.0558 -0.1553 -0.4903 + 1277SOL HW1 4074 1.253 4.488 3.737 1.9971 -1.7387 -1.4952 + 1277SOL HW2 4075 1.191 4.358 3.782 -0.3938 -0.3202 -0.6295 + 1278SOL OW 4076 0.359 4.464 2.273 0.1549 0.6045 0.1966 + 1278SOL HW1 4077 0.360 4.450 2.178 0.7053 4.6045 -0.4588 + 1278SOL HW2 4078 0.429 4.408 2.306 2.2796 1.7311 -2.2000 + 1279SOL OW 4079 0.522 0.085 2.390 0.4239 -0.7763 -0.2540 + 1279SOL HW1 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-1.0447 + 1420SOL OW 4502 0.993 2.220 4.526 0.4254 0.2459 -0.1848 + 1420SOL HW1 4503 1.029 2.273 4.597 1.0107 -1.1899 0.6110 + 1420SOL HW2 4504 0.898 2.228 4.537 0.5091 0.3087 0.5628 + 1421SOL OW 4505 2.636 0.552 4.481 -0.1394 -0.0498 0.4589 + 1421SOL HW1 4506 2.582 0.611 4.535 -0.7043 -1.3169 1.3038 + 1421SOL HW2 4507 2.685 0.500 4.544 -0.2072 -1.0088 -0.2756 + 1422SOL OW 4508 2.176 0.827 1.811 0.2671 -0.0276 -0.2580 + 1422SOL HW1 4509 2.129 0.836 1.895 1.2982 -1.2456 0.4655 + 1422SOL HW2 4510 2.266 0.807 1.836 0.8468 0.7697 -1.6621 + 1423SOL OW 4511 1.408 0.046 1.102 0.4243 0.8230 0.2880 + 1423SOL HW1 4512 1.428 -0.046 1.086 1.1681 0.9183 0.6324 + 1423SOL HW2 4513 1.389 0.051 1.196 2.1769 1.3194 0.6418 + 1424SOL OW 4514 4.154 0.786 2.069 -0.0172 -0.1030 -0.1699 + 1424SOL HW1 4515 4.182 0.860 2.015 -0.9008 0.2549 -0.1546 + 1424SOL HW2 4516 4.064 0.768 2.041 0.4169 -1.5997 -0.6133 + 1425SOL OW 4517 3.549 0.827 0.692 0.4086 -0.5857 0.3656 + 1425SOL HW1 4518 3.453 0.818 0.686 0.3136 0.8048 -0.3819 + 1425SOL HW2 4519 3.583 0.762 0.631 -0.0463 -1.2942 0.8555 + 1426SOL OW 4520 3.528 0.318 0.036 0.0365 0.7484 0.2838 + 1426SOL HW1 4521 3.575 0.235 0.034 -3.2957 -1.3161 2.3807 + 1426SOL HW2 4522 3.500 0.332 -0.055 1.5225 0.1589 -0.2836 + 1427SOL OW 4523 2.557 2.506 1.524 0.0705 -0.9845 0.2209 + 1427SOL HW1 4524 2.590 2.588 1.486 0.2584 -0.8111 0.7598 + 1427SOL HW2 4525 2.616 2.439 1.490 0.7368 -0.7255 0.8610 + 1428SOL OW 4526 2.789 0.723 2.486 -0.8433 -0.3383 -0.4058 + 1428SOL HW1 4527 2.700 0.737 2.519 -1.0426 -1.9268 -0.2233 + 1428SOL HW2 4528 2.838 0.801 2.514 -1.9203 0.0627 0.3853 + 1429SOL OW 4529 0.022 1.462 4.260 -0.3396 -0.1422 -0.3559 + 1429SOL HW1 4530 -0.019 1.529 4.206 0.8201 0.6131 -0.3148 + 1429SOL HW2 4531 -0.042 1.391 4.262 -1.0328 0.4285 -1.4738 + 1430SOL OW 4532 2.786 0.360 0.784 0.1740 0.3122 -0.5061 + 1430SOL HW1 4533 2.727 0.306 0.837 0.5904 -0.0429 -0.4026 + 1430SOL HW2 4534 2.859 0.302 0.762 0.5262 0.7695 -0.5601 + 1431SOL OW 4535 2.287 1.691 0.811 0.0070 -0.2216 0.2963 + 1431SOL HW1 4536 2.275 1.690 0.906 0.0011 2.0203 0.3649 + 1431SOL HW2 4537 2.351 1.761 0.797 -1.3754 0.7305 -1.4671 + 1432SOL OW 4538 2.177 1.596 2.004 0.1936 0.1706 0.0169 + 1432SOL HW1 4539 2.120 1.654 1.953 -0.7176 -0.7305 -0.0035 + 1432SOL HW2 4540 2.132 1.586 2.088 -1.2208 -2.9286 -1.0498 + 1433SOL OW 4541 2.976 1.021 4.438 0.2205 0.0824 -0.4337 + 1433SOL HW1 4542 2.997 1.114 4.439 -0.2940 0.2031 1.5409 + 1433SOL HW2 4543 2.983 0.994 4.530 -3.2814 -0.9725 -0.3815 + 1434SOL OW 4544 3.322 1.871 4.492 -0.0509 0.4740 -0.4626 + 1434SOL HW1 4545 3.309 1.776 4.494 1.7223 0.1851 -1.9064 + 1434SOL HW2 4546 3.276 1.901 4.414 -0.8670 0.8596 0.1552 + 1435SOL OW 4547 4.075 1.613 1.101 0.4077 0.0475 -0.2411 + 1435SOL HW1 4548 4.027 1.659 1.170 1.9796 -1.1998 1.7266 + 1435SOL HW2 4549 4.024 1.533 1.086 0.7150 -0.2530 0.3232 + 1436SOL OW 4550 2.492 1.256 1.416 -0.0866 -0.1210 -0.1075 + 1436SOL HW1 4551 2.499 1.204 1.336 -1.3606 0.1586 -0.4132 + 1436SOL HW2 4552 2.403 1.291 1.414 -0.3698 -0.6839 1.7801 + 1437SOL OW 4553 3.569 4.489 0.244 -0.5086 0.1722 0.2513 + 1437SOL HW1 4554 3.560 4.584 0.247 -0.1795 0.2982 -1.7710 + 1437SOL HW2 4555 3.514 4.457 0.316 0.8519 1.9407 2.1385 + 1438SOL OW 4556 3.283 4.237 0.435 -0.4414 -0.1508 -0.3731 + 1438SOL HW1 4557 3.193 4.254 0.408 -0.9540 0.3421 1.5288 + 1438SOL HW2 4558 3.317 4.323 0.462 0.7431 -0.2619 -1.4792 + 1439SOL OW 4559 2.574 2.514 1.796 -0.2454 0.0357 0.0247 + 1439SOL HW1 4560 2.511 2.450 1.829 -1.6201 1.3435 -0.0006 + 1439SOL HW2 4561 2.567 2.508 1.701 -0.4928 0.3331 0.0237 + 1440SOL OW 4562 3.422 2.974 1.922 0.5221 -0.4838 0.2071 + 1440SOL HW1 4563 3.414 2.923 2.003 -2.5412 1.8548 1.4934 + 1440SOL HW2 4564 3.436 2.909 1.854 1.8782 -2.6154 2.4235 + 1441SOL OW 4565 3.330 1.643 1.732 -0.7378 1.1358 -0.2895 + 1441SOL HW1 4566 3.286 1.600 1.806 -1.3053 0.9610 -0.7275 + 1441SOL HW2 4567 3.284 1.726 1.722 1.2657 2.5266 1.4739 + 1442SOL OW 4568 2.661 2.322 0.179 -0.7416 -0.8490 0.0092 + 1442SOL HW1 4569 2.732 2.303 0.241 -0.4788 1.3159 0.3976 + 1442SOL HW2 4570 2.610 2.391 0.221 -1.3027 -0.2317 -1.6433 + 1443SOL OW 4571 3.753 2.251 2.479 0.0979 -0.1739 0.3274 + 1443SOL HW1 4572 3.771 2.216 2.391 0.7652 -0.3984 0.5528 + 1443SOL HW2 4573 3.825 2.313 2.495 0.0153 -0.1873 0.7464 + 1444SOL OW 4574 3.244 4.451 0.726 -0.1585 0.4780 -0.6964 + 1444SOL HW1 4575 3.273 4.415 0.810 0.0932 -0.0764 -1.0177 + 1444SOL HW2 4576 3.148 4.452 0.732 -0.2214 -1.5859 -1.2347 + 1445SOL OW 4577 2.806 2.770 0.856 0.1167 0.4435 -0.5963 + 1445SOL HW1 4578 2.749 2.701 0.889 0.3119 0.6100 0.1010 + 1445SOL HW2 4579 2.826 2.823 0.933 -0.2759 1.4578 -1.1803 + 1446SOL OW 4580 3.909 1.244 4.408 -0.3151 -0.5290 0.1516 + 1446SOL HW1 4581 3.855 1.214 4.335 -0.5201 1.1316 -0.4036 + 1446SOL HW2 4582 3.852 1.235 4.484 -0.7073 -0.6431 -0.1505 + 1447SOL OW 4583 2.950 1.179 0.498 0.3175 0.4595 0.4526 + 1447SOL HW1 4584 3.030 1.197 0.448 -0.5106 1.0628 -0.6753 + 1447SOL HW2 4585 2.883 1.234 0.457 -0.8909 -0.7283 0.8080 + 1448SOL OW 4586 2.759 4.390 1.059 0.1048 0.2049 0.3003 + 1448SOL HW1 4587 2.792 4.330 1.125 -1.1452 0.3885 1.0924 + 1448SOL HW2 4588 2.694 4.444 1.104 -1.5977 -0.4248 -1.3268 + 1449SOL OW 4589 2.735 2.116 4.364 0.1994 0.0580 0.1908 + 1449SOL HW1 4590 2.811 2.138 4.418 0.5205 -0.0448 -0.2161 + 1449SOL HW2 4591 2.660 2.145 4.416 0.6313 2.7881 -0.6171 + 1450SOL OW 4592 4.062 0.457 1.622 0.2145 0.4236 0.1432 + 1450SOL HW1 4593 4.065 0.423 1.533 -2.3879 0.8723 -0.1287 + 1450SOL HW2 4594 4.047 0.551 1.611 0.7161 0.6186 1.0569 + 1451SOL OW 4595 3.652 2.056 1.902 0.6135 0.0086 0.4290 + 1451SOL HW1 4596 3.578 2.073 1.960 -0.8767 0.4620 -1.5684 + 1451SOL HW2 4597 3.700 1.985 1.945 -1.5906 -1.0615 1.2037 + 1452SOL OW 4598 2.205 2.227 4.452 -0.2104 -0.0043 -0.1810 + 1452SOL HW1 4599 2.239 2.304 4.496 1.8168 -1.3140 0.6311 + 1452SOL HW2 4600 2.112 2.225 4.476 -0.3847 2.3691 -0.5581 + 1453SOL OW 4601 3.009 0.508 0.879 0.0718 0.1011 -0.4194 + 1453SOL HW1 4602 2.928 0.458 0.866 -0.2773 0.4556 0.3545 + 1453SOL HW2 4603 2.991 0.594 0.840 0.5327 -0.2315 -1.3926 + 1454SOL OW 4604 2.616 1.919 4.207 0.6115 0.4209 -0.5769 + 1454SOL HW1 4605 2.654 1.980 4.270 0.5994 0.0895 -0.2538 + 1454SOL HW2 4606 2.532 1.958 4.183 -0.4117 -0.5762 1.2904 + 1455SOL OW 4607 3.513 4.354 0.885 0.3953 0.5172 -0.5402 + 1455SOL HW1 4608 3.609 4.351 0.887 0.3824 0.7551 1.7406 + 1455SOL HW2 4609 3.486 4.266 0.909 0.0824 1.2901 2.1564 + 1456SOL OW 4610 1.821 1.520 4.477 -0.2686 0.4785 0.3547 + 1456SOL HW1 4611 1.851 1.503 4.388 0.5496 0.0745 0.7026 + 1456SOL HW2 4612 1.746 1.579 4.466 -1.6861 -1.4570 -0.7392 + 1457SOL OW 4613 3.062 2.140 1.391 0.3049 -0.3680 -0.3664 + 1457SOL HW1 4614 3.006 2.076 1.349 -0.4174 1.3402 -2.0762 + 1457SOL HW2 4615 3.092 2.197 1.320 1.7271 0.5920 0.9544 + 1458SOL OW 4616 3.078 3.944 2.474 -0.6962 0.6129 -0.0382 + 1458SOL HW1 4617 3.101 4.025 2.519 1.7597 -0.1434 0.1264 + 1458SOL HW2 4618 2.994 3.963 2.432 -0.6482 2.9049 0.8421 + 1459SOL OW 4619 2.914 0.562 4.368 0.3298 0.0840 0.4524 + 1459SOL HW1 4620 2.923 0.639 4.313 0.1867 0.0466 0.3767 + 1459SOL HW2 4621 2.820 0.555 4.386 0.4689 0.5949 1.4199 + 1460SOL OW 4622 2.624 2.058 1.369 -0.0319 -0.0773 0.1660 + 1460SOL HW1 4623 2.676 1.995 1.318 0.3099 -0.1957 0.6538 + 1460SOL HW2 4624 2.565 2.003 1.420 -0.4761 0.0494 -0.2139 + 1461SOL OW 4625 3.090 1.776 0.235 -0.2267 0.1885 -0.6594 + 1461SOL HW1 4626 3.080 1.825 0.154 2.4934 2.0190 0.0660 + 1461SOL HW2 4627 3.167 1.722 0.222 -0.0167 0.1807 0.5600 + 1462SOL OW 4628 1.850 1.948 0.303 0.2759 -0.0463 -0.1792 + 1462SOL HW1 4629 1.936 1.931 0.263 0.8784 0.8515 0.7172 + 1462SOL HW2 4630 1.795 1.877 0.271 0.6544 0.8271 -2.9097 + 1463SOL OW 4631 2.594 3.140 1.595 0.0187 0.3244 -0.5646 + 1463SOL HW1 4632 2.671 3.152 1.651 -0.0984 0.0401 -0.3414 + 1463SOL HW2 4633 2.618 3.182 1.513 -0.8800 3.3077 0.6385 + 1464SOL OW 4634 0.831 1.586 1.600 -0.0449 0.1890 0.0875 + 1464SOL HW1 4635 0.751 1.536 1.619 0.0512 0.2673 0.6823 + 1464SOL HW2 4636 0.800 1.661 1.548 -0.6156 1.2478 1.9159 + 1465SOL OW 4637 3.707 1.505 1.304 0.2757 0.3674 -0.1379 + 1465SOL HW1 4638 3.682 1.431 1.359 -0.2611 0.3464 -0.4020 + 1465SOL HW2 4639 3.757 1.563 1.361 1.5971 -0.6988 -0.1909 + 1466SOL OW 4640 3.982 0.085 1.503 -0.8953 0.0598 0.6199 + 1466SOL HW1 4641 3.924 0.120 1.571 -0.8598 0.1436 0.6068 + 1466SOL HW2 4642 4.048 0.035 1.550 -0.8509 0.1465 0.6479 + 1467SOL OW 4643 2.535 1.625 1.163 -0.1648 0.1869 -0.0082 + 1467SOL HW1 4644 2.614 1.571 1.160 1.0066 1.9213 -1.2500 + 1467SOL HW2 4645 2.463 1.564 1.143 1.1800 -0.7973 -1.9549 + 1468SOL OW 4646 3.300 0.498 0.863 -0.3953 0.5557 0.2590 + 1468SOL HW1 4647 3.328 0.552 0.789 -1.3895 -1.0380 -1.3159 + 1468SOL HW2 4648 3.205 0.507 0.866 -0.3130 1.0891 1.7455 + 1469SOL OW 4649 2.891 0.723 0.018 -0.0049 -0.3443 -0.2717 + 1469SOL HW1 4650 2.908 0.664 -0.056 0.6157 -0.9138 0.3291 + 1469SOL HW2 4651 2.796 0.736 0.016 -0.3084 -2.3627 0.3580 + 1470SOL OW 4652 1.869 2.256 0.785 0.2528 -0.5415 0.1175 + 1470SOL HW1 4653 1.867 2.161 0.772 0.7910 -0.7000 1.1177 + 1470SOL HW2 4654 1.779 2.279 0.806 -0.2277 -0.5671 -1.8205 + 1471SOL OW 4655 3.414 3.630 1.816 -0.4828 0.5653 0.0642 + 1471SOL HW1 4656 3.337 3.643 1.761 -1.1318 1.8448 1.2502 + 1471SOL HW2 4657 3.472 3.703 1.793 -0.0680 0.1949 -0.0709 + 1472SOL OW 4658 0.531 1.910 1.337 0.4514 0.1406 -0.2965 + 1472SOL HW1 4659 0.455 1.955 1.375 0.0219 -2.0295 1.5391 + 1472SOL HW2 4660 0.566 1.971 1.273 -1.7945 1.9055 0.1148 + 1473SOL OW 4661 1.065 1.947 0.584 -0.4290 -0.0207 -0.0378 + 1473SOL HW1 4662 1.116 2.023 0.559 1.0708 -0.7197 0.8509 + 1473SOL HW2 4663 1.048 1.958 0.678 1.5090 -1.7212 0.5623 + 1474SOL OW 4664 1.833 0.923 1.394 0.3850 -0.6871 0.2846 + 1474SOL HW1 4665 1.783 0.842 1.380 2.4293 -2.1799 1.2778 + 1474SOL HW2 4666 1.773 0.981 1.440 -1.0191 -1.7425 -0.1787 + 1475SOL OW 4667 2.194 3.014 0.818 0.0132 -0.3375 -0.3698 + 1475SOL HW1 4668 2.183 3.017 0.913 0.2361 -3.5059 -0.1710 + 1475SOL HW2 4669 2.125 2.954 0.788 0.0093 0.5447 -2.2019 + 1476SOL OW 4670 2.714 0.985 0.755 0.8357 0.7603 -0.3626 + 1476SOL HW1 4671 2.717 1.081 0.749 -0.5265 0.7657 -1.3884 + 1476SOL HW2 4672 2.762 0.964 0.835 1.6096 2.2643 -0.4154 + 1477SOL OW 4673 3.264 2.086 0.406 -0.1158 -0.0830 -0.3141 + 1477SOL HW1 4674 3.265 2.051 0.317 -0.8287 0.2229 -0.4458 + 1477SOL HW2 4675 3.333 2.038 0.451 1.4479 0.9975 -1.4928 + 1478SOL OW 4676 0.768 1.009 0.667 -0.5228 -0.3985 0.4080 + 1478SOL HW1 4677 0.762 0.937 0.729 -2.7820 -1.6282 -1.1803 + 1478SOL HW2 4678 0.845 0.989 0.614 -1.2897 -1.7855 -0.1901 + 1479SOL OW 4679 1.856 1.887 1.106 -0.1888 -0.1617 -0.2257 + 1479SOL HW1 4680 1.884 1.979 1.115 -0.8900 -0.0418 0.8384 + 1479SOL HW2 4681 1.761 1.891 1.109 -0.3153 -0.7245 -2.3318 + 1480SOL OW 4682 2.365 1.670 1.638 -0.4299 0.5055 -0.0675 + 1480SOL HW1 4683 2.372 1.744 1.578 0.0960 -0.3147 -1.0342 + 1480SOL HW2 4684 2.347 1.710 1.723 1.4950 1.8618 -0.2432 + 1481SOL OW 4685 3.676 4.386 3.043 0.1676 0.2731 0.0956 + 1481SOL HW1 4686 3.638 4.446 3.107 -0.4664 -1.1068 1.0311 + 1481SOL HW2 4687 3.626 4.305 3.053 1.5052 -0.6662 -0.6358 + 1482SOL OW 4688 3.234 0.605 1.550 -0.2132 0.2358 -0.2134 + 1482SOL HW1 4689 3.294 0.540 1.513 -1.2974 -0.9292 0.0545 + 1482SOL HW2 4690 3.286 0.685 1.553 0.1582 0.2028 -3.5531 + 1483SOL OW 4691 4.245 1.231 0.581 -0.1658 -0.2523 0.0099 + 1483SOL HW1 4692 4.173 1.274 0.536 -0.6791 -0.7142 0.3838 + 1483SOL HW2 4693 4.204 1.159 0.629 -0.0535 1.6564 3.1726 + 1484SOL OW 4694 1.305 0.532 1.908 0.5948 0.1689 0.1606 + 1484SOL HW1 4695 1.398 0.535 1.931 0.0478 1.5422 2.3545 + 1484SOL HW2 4696 1.299 0.582 1.827 1.7362 0.2221 0.0944 + 1485SOL OW 4697 3.583 2.162 0.193 -0.3398 -0.2625 0.1432 + 1485SOL HW1 4698 3.526 2.085 0.186 1.3922 -1.5384 -0.0706 + 1485SOL HW2 4699 3.624 2.154 0.279 1.1954 -0.5123 -0.6158 + 1486SOL OW 4700 3.523 3.415 0.813 -0.1920 0.3333 0.5447 + 1486SOL HW1 4701 3.615 3.417 0.790 -0.3397 1.2969 0.0255 + 1486SOL HW2 4702 3.518 3.455 0.900 -0.2171 0.9888 0.2415 + 1487SOL OW 4703 3.616 0.648 0.484 0.1879 -0.3354 -1.0037 + 1487SOL HW1 4704 3.672 0.575 0.509 -0.2625 0.2703 1.9770 + 1487SOL HW2 4705 3.554 0.611 0.421 1.9126 -1.7545 -1.8974 + 1488SOL OW 4706 1.915 1.476 3.523 -0.1351 -0.4736 -0.0872 + 1488SOL HW1 4707 1.849 1.545 3.518 -0.7801 -1.0797 -0.0377 + 1488SOL HW2 4708 1.877 1.410 3.581 0.5151 -0.8322 -0.0580 + 1489SOL OW 4709 3.707 2.168 1.614 0.1925 0.4626 -0.0691 + 1489SOL HW1 4710 3.697 2.254 1.654 -0.0140 0.7805 -0.7861 + 1489SOL HW2 4711 3.665 2.108 1.674 0.0408 0.9103 0.2738 + 1490SOL OW 4712 2.869 3.327 4.266 -0.0996 -0.5739 0.2912 + 1490SOL HW1 4713 2.897 3.414 4.236 2.4505 -1.0169 1.2080 + 1490SOL HW2 4714 2.929 3.267 4.222 0.5827 -1.5740 2.5472 + 1491SOL OW 4715 2.866 1.648 4.471 0.4608 -0.1531 -0.1302 + 1491SOL HW1 4716 2.895 1.596 4.546 0.8509 -0.2459 -0.3453 + 1491SOL HW2 4717 2.860 1.586 4.399 -0.2461 -0.1272 -0.0935 + 1492SOL OW 4718 4.304 2.194 2.106 -0.5392 0.3061 -0.0345 + 1492SOL HW1 4719 4.377 2.187 2.168 -1.0745 -0.3053 0.5406 + 1492SOL HW2 4720 4.344 2.226 2.025 0.3562 0.0587 0.3034 + 1493SOL OW 4721 2.149 0.765 4.298 0.1808 -0.6515 -0.5192 + 1493SOL HW1 4722 2.120 0.844 4.345 -0.6188 -0.3189 -1.5379 + 1493SOL HW2 4723 2.243 0.761 4.314 0.4104 1.0849 -1.2838 + 1494SOL OW 4724 3.347 1.665 0.186 0.8575 -0.4934 0.1162 + 1494SOL HW1 4725 3.432 1.666 0.143 0.5653 -1.8406 -0.5402 + 1494SOL HW2 4726 3.288 1.627 0.121 -0.6312 2.1050 -0.1068 + 1495SOL OW 4727 2.776 1.481 1.106 -0.2244 0.6753 -0.1728 + 1495SOL HW1 4728 2.729 1.432 1.039 0.9263 -1.2501 0.3837 + 1495SOL HW2 4729 2.868 1.475 1.079 0.1920 0.2942 1.3019 + 1496SOL OW 4730 1.195 0.604 2.180 0.4203 -0.0741 0.2076 + 1496SOL HW1 4731 1.244 0.570 2.105 2.7178 1.8248 0.7673 + 1496SOL HW2 4732 1.243 0.571 2.256 -0.9307 -0.6105 0.8533 + 1497SOL OW 4733 1.990 4.319 1.750 -0.4175 -0.0466 0.9150 + 1497SOL HW1 4734 1.979 4.410 1.778 0.0731 -0.1349 1.4134 + 1497SOL HW2 4735 1.905 4.278 1.769 -1.8349 1.1197 -2.5605 + 1498SOL OW 4736 2.721 0.816 3.360 0.1948 -0.2454 -0.1132 + 1498SOL HW1 4737 2.679 0.902 3.370 0.9915 0.4390 -2.4071 + 1498SOL HW2 4738 2.680 0.779 3.283 -1.1115 -2.5505 1.6215 + 1499SOL OW 4739 4.464 0.420 2.715 -0.1096 -0.0580 -0.5070 + 1499SOL HW1 4740 4.488 0.417 2.807 1.8014 0.2345 -0.9837 + 1499SOL HW2 4741 4.370 0.400 2.714 0.4157 -2.8313 1.2439 + 1500SOL OW 4742 3.148 1.881 1.498 -0.5021 -0.0314 0.1365 + 1500SOL HW1 4743 3.155 1.820 1.425 0.5701 0.6777 -0.3660 + 1500SOL HW2 4744 3.140 1.967 1.456 -0.9798 0.2713 0.8452 + 1501SOL OW 4745 2.995 0.919 2.516 -0.2005 0.0591 -0.2740 + 1501SOL HW1 4746 3.024 0.994 2.464 -0.9887 0.7112 0.2028 + 1501SOL HW2 4747 3.071 0.896 2.569 0.3913 -0.1812 -1.2235 + 1502SOL OW 4748 2.221 4.161 3.665 -0.0574 0.1634 0.2129 + 1502SOL HW1 4749 2.210 4.084 3.720 -0.6796 0.0256 -0.1060 + 1502SOL HW2 4750 2.222 4.126 3.575 -0.8595 0.5812 0.0387 + 1503SOL OW 4751 2.927 0.739 0.787 0.2252 0.2137 -0.1330 + 1503SOL HW1 4752 2.896 0.808 0.846 1.3026 0.5945 -0.0024 + 1503SOL HW2 4753 2.999 0.779 0.738 0.7102 -0.7438 -0.2256 + 1504SOL OW 4754 1.967 0.894 2.566 0.0777 0.1223 -0.6425 + 1504SOL HW1 4755 2.050 0.847 2.568 0.7195 1.1902 -1.8214 + 1504SOL HW2 4756 1.950 0.916 2.658 1.5962 0.7508 -0.5001 + 1505SOL OW 4757 2.423 2.704 0.072 0.6547 -0.6402 0.3628 + 1505SOL HW1 4758 2.511 2.705 0.111 0.5777 -1.0536 0.5565 + 1505SOL HW2 4759 2.366 2.675 0.144 -0.0277 2.1858 1.0210 + 1506SOL OW 4760 2.519 0.767 2.510 0.1182 -0.7671 -0.0503 + 1506SOL HW1 4761 2.571 0.847 2.513 0.9749 -1.2101 -2.1588 + 1506SOL HW2 4762 2.437 0.793 2.468 0.2304 -0.8996 -0.3549 + 1507SOL OW 4763 2.731 1.611 2.051 -0.4607 -0.9177 -0.0646 + 1507SOL HW1 4764 2.656 1.553 2.042 -0.7335 -0.3186 -1.7800 + 1507SOL HW2 4765 2.696 1.699 2.037 0.2905 -0.4948 0.6551 + 1508SOL OW 4766 1.522 4.322 3.825 0.5791 -0.1525 0.6657 + 1508SOL HW1 4767 1.587 4.383 3.791 0.0674 0.0175 -0.0111 + 1508SOL HW2 4768 1.456 4.377 3.866 0.0839 -0.2523 -0.0022 + 1509SOL OW 4769 3.926 0.405 2.452 0.3103 0.3694 0.0839 + 1509SOL HW1 4770 3.866 0.388 2.525 0.4007 2.3663 0.6401 + 1509SOL HW2 4771 3.999 0.452 2.491 1.2834 -0.2231 -0.9706 + 1510SOL OW 4772 3.081 1.692 3.339 -0.2661 0.2375 -0.4599 + 1510SOL HW1 4773 3.146 1.653 3.281 1.2558 0.4459 1.0967 + 1510SOL HW2 4774 3.028 1.618 3.368 0.5336 -0.2062 -0.1326 + 1511SOL OW 4775 1.876 1.515 1.828 -0.5138 -0.1899 0.6060 + 1511SOL HW1 4776 1.781 1.526 1.821 -0.1651 1.7895 -2.1055 + 1511SOL HW2 4777 1.906 1.593 1.874 -0.1136 -0.3514 0.6204 + 1512SOL OW 4778 2.837 1.055 1.935 -0.1552 -0.3514 0.1328 + 1512SOL HW1 4779 2.807 1.017 2.017 0.7729 -1.4239 -0.0166 + 1512SOL HW2 4780 2.813 0.991 1.868 -2.0791 1.0983 -0.6131 + 1513SOL OW 4781 1.400 1.987 2.483 0.0438 0.0771 0.0107 + 1513SOL HW1 4782 1.344 1.935 2.540 -1.2214 0.5986 -0.7259 + 1513SOL HW2 4783 1.389 1.947 2.396 2.0984 -0.8368 0.1322 + 1514SOL OW 4784 2.913 1.193 1.494 0.0762 -0.1712 -0.5073 + 1514SOL HW1 4785 2.993 1.170 1.446 1.1667 -0.6818 1.4974 + 1514SOL HW2 4786 2.902 1.287 1.477 1.5576 0.0850 -0.1570 + 1515SOL OW 4787 2.403 0.349 4.077 0.3379 -0.1712 -0.0666 + 1515SOL HW1 4788 2.471 0.321 4.017 0.0016 2.0617 -1.5625 + 1515SOL HW2 4789 2.444 0.419 4.129 -1.1019 2.0499 -1.8181 + 1516SOL OW 4790 1.650 1.050 2.162 -0.1927 -0.0884 -0.1415 + 1516SOL HW1 4791 1.567 1.098 2.163 0.4401 1.0538 -0.6064 + 1516SOL HW2 4792 1.716 1.119 2.153 0.8112 -0.9783 0.3798 + 1517SOL OW 4793 4.133 2.197 1.308 -0.3481 -0.2446 -0.3027 + 1517SOL HW1 4794 4.085 2.273 1.341 -2.4257 -1.4126 -0.5405 + 1517SOL HW2 4795 4.122 2.200 1.213 0.2732 -0.3629 -0.3790 + 1518SOL OW 4796 3.540 1.103 1.937 -0.1548 -0.0881 -0.1406 + 1518SOL HW1 4797 3.612 1.164 1.953 -2.2443 2.2312 0.9059 + 1518SOL HW2 4798 3.534 1.053 2.018 -2.2088 2.4894 1.3865 + 1519SOL OW 4799 3.650 0.361 2.528 -0.0398 0.6368 0.1880 + 1519SOL HW1 4800 3.636 0.446 2.487 -1.8672 0.6276 0.7590 + 1519SOL HW2 4801 3.589 0.359 2.602 -0.1759 -1.2354 0.0576 + 1520SOL OW 4802 2.483 2.167 2.882 0.2608 -0.4956 -0.5741 + 1520SOL HW1 4803 2.402 2.141 2.838 -0.0721 1.0549 -0.8745 + 1520SOL HW2 4804 2.550 2.111 2.842 -0.4027 -0.6780 -1.4469 + 1521SOL OW 4805 1.420 1.088 2.415 0.3458 -0.9260 0.4347 + 1521SOL HW1 4806 1.329 1.063 2.406 -0.5207 1.6133 1.7344 + 1521SOL HW2 4807 1.441 1.136 2.335 -0.1181 0.4252 1.1239 + 1522SOL OW 4808 2.683 0.965 4.005 0.3084 -0.2274 0.3237 + 1522SOL HW1 4809 2.732 1.010 3.937 0.7099 -0.8308 0.2003 + 1522SOL HW2 4810 2.682 1.026 4.079 -1.1214 0.8965 -0.5917 + 1523SOL OW 4811 1.932 3.861 2.319 -0.0905 -0.2830 -0.0886 + 1523SOL HW1 4812 1.853 3.905 2.351 -0.6993 -0.7338 -0.9444 + 1523SOL HW2 4813 1.905 3.819 2.237 0.7131 -1.5018 0.2559 + 1524SOL OW 4814 0.142 1.037 3.860 0.2112 0.0096 -0.2056 + 1524SOL HW1 4815 0.061 1.083 3.838 -0.7367 -1.6208 -0.2239 + 1524SOL HW2 4816 0.202 1.106 3.890 -0.2573 1.5994 -2.7466 + 1525SOL OW 4817 2.933 1.578 2.242 -0.3255 0.4102 0.1380 + 1525SOL HW1 4818 2.859 1.599 2.186 -0.8259 -1.0614 0.2094 + 1525SOL HW2 4819 2.960 1.662 2.280 -0.7158 1.2352 -1.3887 + 1526SOL OW 4820 3.247 2.090 1.729 -0.6269 0.1476 -0.8458 + 1526SOL HW1 4821 3.327 2.045 1.704 -0.3524 0.1039 0.0831 + 1526SOL HW2 4822 3.185 2.019 1.749 -0.8591 0.1813 -1.4347 + 1527SOL OW 4823 1.606 0.165 0.274 -0.3954 -0.1714 0.3343 + 1527SOL HW1 4824 1.587 0.082 0.317 -2.2682 0.3930 0.6465 + 1527SOL HW2 4825 1.536 0.174 0.208 0.8790 0.2573 -0.9872 + 1528SOL OW 4826 3.282 2.439 2.668 0.0684 0.0442 0.5919 + 1528SOL HW1 4827 3.290 2.350 2.633 -0.5266 -0.5886 2.0354 + 1528SOL HW2 4828 3.372 2.467 2.682 0.2479 -0.6043 0.7810 + 1529SOL OW 4829 0.279 1.991 3.457 0.0513 -0.1172 0.3619 + 1529SOL HW1 4830 0.279 1.963 3.365 -0.6442 1.8485 -0.2633 + 1529SOL HW2 4831 0.370 2.018 3.474 -0.1033 0.7754 -0.1709 + 1530SOL OW 4832 2.398 0.133 1.331 0.1800 -0.2031 0.3201 + 1530SOL HW1 4833 2.404 0.228 1.319 0.8657 -0.2662 0.0842 + 1530SOL HW2 4834 2.336 0.104 1.264 0.7788 -0.0363 -0.3279 + 1531SOL OW 4835 3.553 1.907 1.465 0.5916 -0.7630 -0.5581 + 1531SOL HW1 4836 3.520 1.952 1.543 1.1926 -0.7171 -0.3294 + 1531SOL HW2 4837 3.508 1.823 1.465 0.9979 -0.9851 0.1460 + 1532SOL OW 4838 2.974 1.777 3.753 0.3641 0.9121 0.0161 + 1532SOL HW1 4839 2.885 1.796 3.781 0.6124 2.3167 -0.0985 + 1532SOL HW2 4840 3.015 1.863 3.744 0.8397 0.4285 -2.8498 + 1533SOL OW 4841 2.821 0.175 4.373 0.3538 0.4243 -0.3686 + 1533SOL HW1 4842 2.880 0.224 4.315 -0.9095 0.1420 -1.9333 + 1533SOL HW2 4843 2.867 0.092 4.390 2.7852 2.2685 2.7825 + 1534SOL OW 4844 2.581 0.446 3.159 0.1078 0.2106 0.2448 + 1534SOL HW1 4845 2.585 0.542 3.160 -0.1152 0.2216 1.1854 + 1534SOL HW2 4846 2.606 0.422 3.071 -2.5474 1.2392 -0.8507 + 1535SOL OW 4847 2.876 1.526 3.669 0.0133 0.2703 0.1188 + 1535SOL HW1 4848 2.845 1.496 3.754 -0.6841 0.1824 -0.1658 + 1535SOL HW2 4849 2.911 1.614 3.686 -2.3012 1.2377 0.0707 + 1536SOL OW 4850 2.137 0.508 2.666 0.1285 -0.2713 -0.3224 + 1536SOL HW1 4851 2.165 0.580 2.610 0.4433 0.8716 1.2624 + 1536SOL HW2 4852 2.203 0.440 2.653 -0.7191 -0.6949 -2.6005 + 1537SOL OW 4853 2.142 1.491 2.436 0.4804 0.8163 0.0485 + 1537SOL HW1 4854 2.116 1.401 2.415 -0.6030 0.8183 1.3556 + 1537SOL HW2 4855 2.101 1.545 2.368 0.4015 0.4207 -0.2180 + 1538SOL OW 4856 2.367 0.894 2.810 0.3426 0.1978 -0.0101 + 1538SOL HW1 4857 2.317 0.897 2.892 -2.7011 -1.4061 -1.7132 + 1538SOL HW2 4858 2.378 0.985 2.785 -3.9928 0.6248 -0.8016 + 1539SOL OW 4859 1.808 0.824 0.170 0.3199 -0.0495 0.1885 + 1539SOL HW1 4860 1.738 0.775 0.127 -0.2896 0.2847 0.7859 + 1539SOL HW2 4861 1.889 0.788 0.134 -0.0975 -1.9434 1.0706 + 1540SOL OW 4862 1.934 2.763 3.506 0.5979 -0.4793 0.2929 + 1540SOL HW1 4863 1.879 2.722 3.440 0.2514 1.3733 -0.5847 + 1540SOL HW2 4864 2.023 2.734 3.486 0.5525 0.4517 -1.2695 + 1541SOL OW 4865 4.029 0.295 2.755 0.1333 0.5889 -0.0006 + 1541SOL HW1 4866 4.077 0.376 2.741 1.8177 -0.4948 -0.5992 + 1541SOL HW2 4867 4.096 0.228 2.770 -1.2678 -0.4139 2.1003 + 1542SOL OW 4868 3.189 1.467 1.925 -0.3554 0.6358 -0.3591 + 1542SOL HW1 4869 3.113 1.507 1.965 -1.7839 0.0633 -2.4374 + 1542SOL HW2 4870 3.158 1.384 1.891 1.7021 -0.5860 0.6014 + 1543SOL OW 4871 2.051 3.769 2.872 0.3042 0.5147 -0.0483 + 1543SOL HW1 4872 2.037 3.816 2.955 -0.9031 -1.2948 0.8031 + 1543SOL HW2 4873 1.965 3.768 2.830 0.3328 -0.8307 -0.1012 + 1544SOL OW 4874 2.274 1.937 2.510 0.0040 -0.0791 0.4375 + 1544SOL HW1 4875 2.186 1.911 2.484 0.6314 -2.0556 0.1880 + 1544SOL HW2 4876 2.319 1.957 2.428 0.0888 -0.0842 0.4822 + 1545SOL OW 4877 2.017 1.891 3.004 -0.3925 0.2603 0.3806 + 1545SOL HW1 4878 1.962 1.955 3.048 -0.5972 -0.1094 0.6660 + 1545SOL HW2 4879 1.979 1.882 2.916 0.2955 1.3405 -0.0340 + 1546SOL OW 4880 3.097 0.366 0.051 0.3352 0.4852 0.1630 + 1546SOL HW1 4881 3.143 0.308 -0.010 0.1647 0.1714 0.3312 + 1546SOL HW2 4882 3.133 0.453 0.033 -0.1105 0.4841 -0.7671 + 1547SOL OW 4883 2.792 2.436 1.219 -0.2070 0.3580 -0.4969 + 1547SOL HW1 4884 2.795 2.365 1.155 1.4224 0.1562 -0.2040 + 1547SOL HW2 4885 2.736 2.403 1.289 0.0332 -0.3943 -0.6542 + 1548SOL OW 4886 3.457 0.763 1.528 0.2006 0.3831 -0.6094 + 1548SOL HW1 4887 3.511 0.725 1.597 -1.3164 -0.9687 -0.1419 + 1548SOL HW2 4888 3.499 0.736 1.446 -0.8010 -2.2879 -0.2900 + 1549SOL OW 4889 2.278 1.033 0.062 0.4974 -0.0594 -0.4428 + 1549SOL HW1 4890 2.368 1.030 0.030 0.4136 1.0126 -0.7915 + 1549SOL HW2 4891 2.258 0.942 0.086 1.7733 -0.2499 -0.0622 + 1550SOL OW 4892 2.686 0.386 3.657 -0.5566 -0.3686 0.1322 + 1550SOL HW1 4893 2.698 0.472 3.698 -1.0435 -0.5106 0.5809 + 1550SOL HW2 4894 2.632 0.403 3.580 0.7279 -0.0354 -0.7105 + 1551SOL OW 4895 3.774 0.454 0.599 0.7547 0.2142 0.0208 + 1551SOL HW1 4896 3.702 0.392 0.613 0.7490 0.3920 0.7741 + 1551SOL HW2 4897 3.839 0.403 0.551 -1.0177 0.8310 -3.1489 + 1552SOL OW 4898 3.610 4.368 1.335 -0.1695 0.1177 -0.1272 + 1552SOL HW1 4899 3.614 4.282 1.295 -0.0043 -0.1525 0.4596 + 1552SOL HW2 4900 3.692 4.375 1.384 0.1399 0.8944 -0.7506 + 1553SOL OW 4901 2.416 1.520 2.062 -0.0171 0.3367 0.0997 + 1553SOL HW1 4902 2.435 1.459 1.991 -0.1336 -0.7942 1.0217 + 1553SOL HW2 4903 2.348 1.578 2.027 -0.4031 -0.4974 -0.5428 + 1554SOL OW 4904 1.436 0.836 2.768 0.0373 0.1387 0.6534 + 1554SOL HW1 4905 1.532 0.840 2.768 -0.0023 1.4973 -0.1992 + 1554SOL HW2 4906 1.414 0.804 2.681 -0.3362 1.9710 0.0561 + 1555SOL OW 4907 3.964 3.446 3.062 -0.0976 -0.4181 0.1941 + 1555SOL HW1 4908 3.889 3.434 3.120 -2.0164 -1.3938 -2.3788 + 1555SOL HW2 4909 4.038 3.409 3.110 -1.8398 -2.3189 1.5220 + 1556SOL OW 4910 2.296 4.013 1.881 0.0627 -0.0019 -0.4985 + 1556SOL HW1 4911 2.224 3.973 1.931 0.7384 1.4793 1.6956 + 1556SOL HW2 4912 2.373 3.961 1.905 0.6199 1.4897 1.0138 + 1557SOL OW 4913 2.716 4.211 2.558 0.5733 0.2317 -0.5028 + 1557SOL HW1 4914 2.706 4.233 2.465 -0.2002 1.1124 -0.2211 + 1557SOL HW2 4915 2.627 4.209 2.592 0.8129 -0.7305 0.0836 + 1558SOL OW 4916 1.416 0.740 2.479 -0.1491 -0.2350 -0.2046 + 1558SOL HW1 4917 1.376 0.658 2.450 -0.9396 0.0257 0.1325 + 1558SOL HW2 4918 1.492 0.751 2.421 -0.4089 -0.8698 -0.6785 + 1559SOL OW 4919 1.660 0.129 3.947 -0.8059 -0.2748 -0.2026 + 1559SOL HW1 4920 1.737 0.185 3.941 -0.7746 0.0114 2.4180 + 1559SOL HW2 4921 1.690 0.051 3.994 -1.7774 -0.7923 -0.4247 + 1560SOL OW 4922 2.137 1.492 2.816 0.0468 0.1668 -0.4794 + 1560SOL HW1 4923 2.044 1.473 2.818 -0.0216 0.5393 -0.0501 + 1560SOL HW2 4924 2.154 1.541 2.896 0.1881 1.9878 -1.5902 + 1561SOL OW 4925 1.872 3.967 3.222 -0.0881 0.0073 0.1609 + 1561SOL HW1 4926 1.931 4.027 3.176 0.4148 0.4839 1.4098 + 1561SOL HW2 4927 1.820 3.928 3.152 0.9970 0.3426 -0.8680 + 1562SOL OW 4928 3.344 4.058 1.212 0.0687 0.3192 0.4740 + 1562SOL HW1 4929 3.287 3.989 1.179 0.0334 1.0035 -0.9168 + 1562SOL HW2 4930 3.288 4.136 1.217 0.9969 1.1406 -1.4586 + 1563SOL OW 4931 3.688 1.823 2.272 -0.1114 0.3223 -0.1289 + 1563SOL HW1 4932 3.705 1.807 2.179 0.6179 0.1092 0.0443 + 1563SOL HW2 4933 3.615 1.886 2.272 1.9356 2.7659 -0.8839 + 1564SOL OW 4934 1.822 1.210 1.889 0.1282 -0.3887 -0.2771 + 1564SOL HW1 4935 1.910 1.236 1.915 -0.5415 0.8817 0.7712 + 1564SOL HW2 4936 1.826 1.204 1.794 1.0638 0.7373 -0.3178 + 1565SOL OW 4937 1.333 3.480 1.932 -0.4522 0.2263 -0.2601 + 1565SOL HW1 4938 1.422 3.470 1.966 -0.1850 -0.2915 -1.1157 + 1565SOL HW2 4939 1.337 3.560 1.879 -0.8826 1.0632 0.9247 + 1566SOL OW 4940 3.227 1.122 4.196 -0.2193 0.2384 -0.0891 + 1566SOL HW1 4941 3.146 1.107 4.148 1.1368 -0.6395 -2.1872 + 1566SOL HW2 4942 3.258 1.034 4.220 -1.1613 0.6970 2.9179 + 1567SOL OW 4943 2.712 1.426 2.987 -0.2474 -0.1541 0.3225 + 1567SOL HW1 4944 2.622 1.403 3.011 -0.9659 -0.8820 -2.7474 + 1567SOL HW2 4945 2.711 1.425 2.891 2.7518 1.0179 0.2412 + 1568SOL OW 4946 1.533 0.774 1.301 -0.5047 0.2033 0.5645 + 1568SOL HW1 4947 1.471 0.797 1.370 -1.1771 -1.5692 0.5719 + 1568SOL HW2 4948 1.604 0.729 1.347 0.1936 1.1379 0.3999 + 1569SOL OW 4949 1.942 0.398 2.803 -0.0003 0.2696 -0.1326 + 1569SOL HW1 4950 1.990 0.448 2.738 0.0670 0.8372 0.3523 + 1569SOL HW2 4951 2.005 0.383 2.874 0.3743 -1.6098 -0.8257 + 1570SOL OW 4952 2.158 0.234 3.989 0.2083 0.6993 -0.2152 + 1570SOL HW1 4953 2.252 0.246 3.998 0.0229 2.3343 -0.4505 + 1570SOL HW2 4954 2.121 0.272 4.069 -0.0961 -2.4328 1.2382 + 1571SOL OW 4955 2.449 4.157 2.146 0.1512 -0.2752 -0.3313 + 1571SOL HW1 4956 2.420 4.217 2.077 -1.2450 -0.4704 0.0751 + 1571SOL HW2 4957 2.472 4.077 2.099 0.6667 0.0963 -0.7239 + 1572SOL OW 4958 2.463 4.266 2.672 0.3080 -0.4416 -0.3736 + 1572SOL HW1 4959 2.420 4.279 2.587 1.2662 0.1420 -0.7775 + 1572SOL HW2 4960 2.404 4.209 2.721 -1.2216 0.8778 -0.6826 + 1573SOL OW 4961 2.961 1.621 1.846 -0.2902 -0.7354 0.3890 + 1573SOL HW1 4962 2.907 1.616 1.925 -1.2623 0.2426 -0.1972 + 1573SOL HW2 4963 2.909 1.576 1.779 -1.0310 1.3684 -0.5048 + 1574SOL OW 4964 0.222 0.265 2.719 0.1979 0.2719 0.2888 + 1574SOL HW1 4965 0.287 0.210 2.677 -2.6404 -3.1192 0.0565 + 1574SOL HW2 4966 0.154 0.277 2.653 -2.5237 -1.9483 2.5155 + 1575SOL OW 4967 2.214 0.832 1.531 0.0078 -0.3443 0.4360 + 1575SOL HW1 4968 2.187 0.902 1.472 -0.4402 -1.1787 -0.3592 + 1575SOL HW2 4969 2.187 0.862 1.618 1.2648 1.1869 0.3310 + 1576SOL OW 4970 0.723 1.119 2.102 -0.6689 -0.1563 0.7269 + 1576SOL HW1 4971 0.630 1.136 2.088 -0.1449 0.5650 -2.0916 + 1576SOL HW2 4972 0.759 1.203 2.132 -0.7277 -0.1449 0.7653 + 1577SOL OW 4973 2.664 1.841 3.479 -0.3053 -0.5947 -0.3410 + 1577SOL HW1 4974 2.703 1.910 3.425 -2.0335 0.4000 -0.3873 + 1577SOL HW2 4975 2.640 1.772 3.417 2.0459 -1.5529 -0.2099 + 1578SOL OW 4976 3.596 1.281 0.525 -0.1179 0.2752 -0.3991 + 1578SOL HW1 4977 3.563 1.350 0.582 0.2975 1.0264 -1.0602 + 1578SOL HW2 4978 3.526 1.215 0.524 -0.3816 0.5421 0.4744 + 1579SOL OW 4979 2.012 4.498 2.485 0.0250 -0.7543 0.0248 + 1579SOL HW1 4980 1.967 4.482 2.403 -1.5139 1.4761 0.3911 + 1579SOL HW2 4981 2.101 4.468 2.470 -1.3396 -4.4826 -0.9709 + 1580SOL OW 4982 2.916 1.126 3.023 0.0551 -0.2335 0.5574 + 1580SOL HW1 4983 2.891 1.179 3.098 -3.6372 1.0593 -1.4597 + 1580SOL HW2 4984 2.937 1.189 2.954 0.8259 -1.3925 -0.3141 + 1581SOL OW 4985 3.932 0.733 2.534 0.6519 0.1037 -0.6193 + 1581SOL HW1 4986 3.852 0.697 2.573 0.4882 -0.2147 -1.2428 + 1581SOL HW2 4987 4.002 0.700 2.590 0.3801 0.0176 -0.3263 + 1582SOL OW 4988 3.644 0.146 3.457 0.0938 0.3745 -0.2814 + 1582SOL HW1 4989 3.640 0.138 3.553 0.6201 1.0481 -0.1964 + 1582SOL HW2 4990 3.729 0.185 3.440 -0.6807 1.8350 -0.9142 + 1583SOL OW 4991 2.630 2.010 1.719 0.3663 0.0762 0.7827 + 1583SOL HW1 4992 2.553 2.035 1.667 -0.3895 -1.5673 1.0748 + 1583SOL HW2 4993 2.660 2.091 1.759 -0.8009 0.8529 0.0952 + 1584SOL OW 4994 2.997 1.889 2.922 0.5563 0.4017 -0.2111 + 1584SOL HW1 4995 2.930 1.957 2.924 1.9254 1.7716 1.4777 + 1584SOL HW2 4996 2.961 1.820 2.867 -1.3322 2.0268 -1.0524 + 1585SOL OW 4997 2.551 0.121 2.700 0.4324 0.0925 -0.2339 + 1585SOL HW1 4998 2.646 0.112 2.711 0.4277 -1.8508 -1.5235 + 1585SOL HW2 4999 2.535 0.098 2.608 -1.2866 0.4472 -0.0449 + 1586SOL OW 5000 1.751 2.391 4.220 0.0923 0.8472 -0.3822 + 1586SOL HW1 5001 1.822 2.380 4.157 0.6110 0.7908 0.2131 + 1586SOL HW2 5002 1.672 2.396 4.166 0.2284 -1.8580 -0.9391 + 1587SOL OW 5003 3.818 1.614 1.973 -0.2320 -0.5735 -0.6182 + 1587SOL HW1 5004 3.780 1.529 1.951 0.6837 -1.0482 -0.3752 + 1587SOL HW2 5005 3.907 1.594 2.002 -0.1974 0.4119 -0.0317 + 1588SOL OW 5006 3.280 0.254 2.894 0.1615 0.4019 -0.0138 + 1588SOL HW1 5007 3.340 0.212 2.956 0.6745 0.0493 -0.7398 + 1588SOL HW2 5008 3.227 0.313 2.948 -0.3014 -0.8859 0.9635 + 1589SOL OW 5009 2.153 4.406 3.347 0.4259 -0.2495 0.3732 + 1589SOL HW1 5010 2.092 4.423 3.275 0.3020 -1.3679 0.2029 + 1589SOL HW2 5011 2.240 4.412 3.307 0.3697 -0.4796 0.2179 + 1590SOL OW 5012 2.504 2.072 3.429 0.3888 0.3108 -0.4972 + 1590SOL HW1 5013 2.539 2.001 3.483 2.4841 0.6467 -1.3507 + 1590SOL HW2 5014 2.465 2.133 3.491 1.3312 -0.0968 0.5027 + 1591SOL OW 5015 2.869 1.261 1.759 -0.2040 0.1642 0.2787 + 1591SOL HW1 5016 2.932 1.237 1.690 0.3601 1.5759 0.2823 + 1591SOL HW2 5017 2.848 1.178 1.801 1.4206 -0.3874 0.0752 + 1592SOL OW 5018 1.967 0.068 3.922 -0.2252 0.8776 -0.2324 + 1592SOL HW1 5019 2.035 0.131 3.946 2.0065 -0.0823 -3.5181 + 1592SOL HW2 5020 2.003 -0.017 3.948 -1.7385 0.6489 1.1667 + 1593SOL OW 5021 2.338 1.566 2.621 -0.1531 0.4405 -0.6308 + 1593SOL HW1 5022 2.279 1.534 2.553 0.3084 -2.2214 0.1677 + 1593SOL HW2 5023 2.297 1.539 2.703 1.4758 -0.2523 -0.0249 + 1594SOL OW 5024 3.177 1.146 2.929 0.6582 0.0917 0.0468 + 1594SOL HW1 5025 3.152 1.237 2.946 -0.0488 0.0617 -0.7875 + 1594SOL HW2 5026 3.255 1.132 2.983 0.5255 1.0621 0.5032 + 1595SOL OW 5027 2.169 0.065 2.164 0.2495 0.0118 -0.3140 + 1595SOL HW1 5028 2.226 0.084 2.239 1.5954 0.6038 -1.4690 + 1595SOL HW2 5029 2.096 0.126 2.174 -0.2149 -0.7503 1.1820 + 1596SOL OW 5030 2.004 1.847 2.335 -0.1994 0.2926 0.2149 + 1596SOL HW1 5031 1.976 1.889 2.416 1.1236 0.5406 0.5485 + 1596SOL HW2 5032 2.004 1.918 2.270 1.3664 0.6837 0.6228 + 1597SOL OW 5033 2.979 1.093 4.070 0.0768 -0.2170 0.2011 + 1597SOL HW1 5034 3.031 1.140 4.005 0.4762 -1.5698 -0.4720 + 1597SOL HW2 5035 2.905 1.151 4.087 0.0117 0.2108 -1.4037 + 1598SOL OW 5036 2.353 1.833 4.500 0.1080 -0.1786 0.1858 + 1598SOL HW1 5037 2.429 1.789 4.461 -0.5351 -1.1950 0.0426 + 1598SOL HW2 5038 2.316 1.884 4.429 -0.4051 -1.1443 -0.2593 + 1599SOL OW 5039 3.920 0.100 3.072 0.0936 -0.1505 0.9090 + 1599SOL HW1 5040 3.862 0.173 3.049 -0.7086 -1.2567 -0.6272 + 1599SOL HW2 5041 3.912 0.093 3.168 0.9736 2.4137 1.1971 + 1600SOL OW 5042 2.548 4.233 4.530 0.2184 0.5400 -0.5387 + 1600SOL HW1 5043 2.486 4.183 4.476 -0.9652 -1.9534 2.8948 + 1600SOL HW2 5044 2.492 4.293 4.579 0.6996 -0.2710 1.0419 + 1601SOL OW 5045 4.023 4.276 3.688 0.4352 0.2353 0.0524 + 1601SOL HW1 5046 4.061 4.191 3.668 0.9838 1.0821 -2.6462 + 1601SOL HW2 5047 3.953 4.257 3.751 1.5277 -1.9965 0.6434 + 1602SOL OW 5048 0.030 0.334 2.498 -0.0666 -0.1894 0.7936 + 1602SOL HW1 5049 -0.030 0.296 2.433 0.0553 -0.2419 0.7125 + 1602SOL HW2 5050 -0.027 0.385 2.555 -0.2666 -0.6891 1.0446 + 1603SOL OW 5051 2.611 0.947 2.176 -0.4015 -0.1859 -0.4623 + 1603SOL HW1 5052 2.651 0.974 2.259 3.0942 0.8600 -2.3608 + 1603SOL HW2 5053 2.552 1.019 2.153 1.1233 1.1185 -0.4302 + 1604SOL OW 5054 1.224 3.132 1.977 -0.4717 0.6333 0.9662 + 1604SOL HW1 5055 1.284 3.087 1.917 -1.1367 1.7289 -0.5349 + 1604SOL HW2 5056 1.222 3.076 2.055 1.1102 -0.3335 0.3370 + 1605SOL OW 5057 2.117 1.487 3.339 0.3083 0.2191 -0.5759 + 1605SOL HW1 5058 2.105 1.563 3.282 -0.2094 0.3001 -0.3580 + 1605SOL HW2 5059 2.048 1.495 3.405 0.6248 -0.1162 -0.2016 + 1606SOL OW 5060 2.258 1.118 3.376 0.0527 0.1014 0.1811 + 1606SOL HW1 5061 2.218 1.172 3.308 0.5198 0.4315 0.1633 + 1606SOL HW2 5062 2.320 1.062 3.329 0.0052 -0.0235 0.2685 + 1607SOL OW 5063 4.382 4.087 3.772 0.4808 0.2399 0.2134 + 1607SOL HW1 5064 4.471 4.077 3.807 0.7834 0.5979 -0.4460 + 1607SOL HW2 5065 4.331 4.119 3.847 0.5660 -1.4090 1.0062 + 1608SOL OW 5066 1.095 3.625 2.423 0.1530 -0.6665 -0.3644 + 1608SOL HW1 5067 1.144 3.628 2.505 2.0396 -0.2013 -1.4729 + 1608SOL HW2 5068 1.091 3.532 2.401 0.2567 -0.7355 -0.0957 + 1609SOL OW 5069 2.369 0.222 3.124 -0.6584 0.6430 0.4901 + 1609SOL HW1 5070 2.434 0.292 3.129 0.2748 -0.2622 1.4177 + 1609SOL HW2 5071 2.409 0.157 3.066 0.8794 -1.5045 3.7788 + 1610SOL OW 5072 2.304 1.047 2.469 -0.2971 0.4107 0.3306 + 1610SOL HW1 5073 2.272 1.109 2.533 1.8860 0.4883 1.4062 + 1610SOL HW2 5074 2.342 1.101 2.399 1.7069 0.3395 1.3209 + 1611SOL OW 5075 2.576 2.466 3.631 -0.4943 0.1811 0.1119 + 1611SOL HW1 5076 2.540 2.380 3.653 1.2092 -0.3045 1.0713 + 1611SOL HW2 5077 2.588 2.510 3.716 0.4443 0.6175 -0.2384 + 1612SOL OW 5078 3.302 1.521 4.027 0.1044 0.1972 0.1162 + 1612SOL HW1 5079 3.371 1.510 3.962 -0.4022 2.3277 -0.8074 + 1612SOL HW2 5080 3.336 1.586 4.088 0.2016 -1.1080 1.4992 + 1613SOL OW 5081 2.835 1.156 0.218 0.2793 0.1917 0.3264 + 1613SOL HW1 5082 2.800 1.094 0.282 -1.7998 1.2623 0.2489 + 1613SOL HW2 5083 2.758 1.191 0.174 1.5540 1.3996 -0.9806 + 1614SOL OW 5084 3.457 1.618 1.479 0.2492 -0.1640 -0.1330 + 1614SOL HW1 5085 3.399 1.602 1.554 0.2856 0.7174 0.0951 + 1614SOL HW2 5086 3.544 1.599 1.512 -0.0115 -2.8155 -0.8693 + 1615SOL OW 5087 2.546 2.263 0.545 -0.5665 0.4126 -0.6755 + 1615SOL HW1 5088 2.590 2.210 0.612 1.6098 0.1251 -2.2604 + 1615SOL HW2 5089 2.457 2.229 0.541 -0.0936 -1.0028 0.5431 + 1616SOL OW 5090 2.223 0.363 1.399 0.1760 0.3718 -0.3636 + 1616SOL HW1 5091 2.130 0.348 1.385 0.2391 0.0870 -0.4797 + 1616SOL HW2 5092 2.233 0.371 1.494 0.2717 -1.1929 -0.2259 + 1617SOL OW 5093 2.007 4.558 3.182 -0.6177 -0.0904 0.1407 + 1617SOL HW1 5094 2.013 4.653 3.193 1.2284 -0.1775 0.1656 + 1617SOL HW2 5095 2.019 4.544 3.088 0.3471 -0.3507 0.2911 + 1618SOL OW 5096 2.496 1.484 4.498 0.1057 0.1942 0.1389 + 1618SOL HW1 5097 2.513 1.570 4.460 0.9632 0.3380 0.8281 + 1618SOL HW2 5098 2.407 1.462 4.469 -0.0172 1.1884 -0.2604 + 1619SOL OW 5099 3.089 0.228 3.713 -0.1003 0.0529 0.4509 + 1619SOL HW1 5100 3.038 0.151 3.736 -0.9463 -0.1162 -1.8050 + 1619SOL HW2 5101 3.035 0.302 3.742 -0.6172 -0.1676 0.0673 + 1620SOL OW 5102 1.103 0.992 1.522 0.0347 -0.7342 0.0679 + 1620SOL HW1 5103 1.013 0.969 1.545 -0.6152 1.5582 -0.0382 + 1620SOL HW2 5104 1.099 1.085 1.499 2.2300 -0.8785 -1.0418 + 1621SOL OW 5105 2.944 3.114 4.008 -0.2378 -0.1956 0.4296 + 1621SOL HW1 5106 2.901 3.036 3.972 1.6768 -1.5279 0.9756 + 1621SOL HW2 5107 2.970 3.164 3.931 -1.5464 -0.0304 0.0758 + 1622SOL OW 5108 2.387 0.820 3.404 0.9789 -0.5133 -0.1414 + 1622SOL HW1 5109 2.394 0.810 3.310 1.5046 -2.7812 0.1269 + 1622SOL HW2 5110 2.352 0.737 3.436 3.5958 -0.9099 1.9356 + 1623SOL OW 5111 3.050 1.164 2.078 -0.0835 0.0764 0.1830 + 1623SOL HW1 5112 2.981 1.132 2.019 0.3530 -0.1680 -0.2008 + 1623SOL HW2 5113 3.132 1.149 2.029 0.4066 -1.5354 1.4495 + 1624SOL OW 5114 1.672 1.052 2.500 0.0157 0.0809 0.0184 + 1624SOL HW1 5115 1.581 1.074 2.481 -0.6271 -1.7786 0.7963 + 1624SOL HW2 5116 1.670 0.959 2.525 2.0239 0.1709 0.6543 + 1625SOL OW 5117 1.995 0.959 3.384 -0.0737 0.7038 0.0743 + 1625SOL HW1 5118 2.054 0.885 3.398 1.1762 1.9357 1.6040 + 1625SOL HW2 5119 2.053 1.035 3.383 -1.5043 1.8137 0.2402 + 1626SOL OW 5120 3.234 1.194 0.410 0.0049 0.5392 -0.3807 + 1626SOL HW1 5121 3.309 1.247 0.381 0.3327 -0.3419 -1.1707 + 1626SOL HW2 5122 3.257 1.167 0.499 0.3836 0.7158 -0.4230 + 1627SOL OW 5123 1.708 4.555 2.438 -0.2486 -0.3427 0.2462 + 1627SOL HW1 5124 1.614 4.555 2.452 -0.1931 2.5035 0.9547 + 1627SOL HW2 5125 1.720 4.527 2.348 -1.9171 1.3231 -0.5112 + 1628SOL OW 5126 3.881 0.556 2.842 -0.1826 0.1998 -1.0112 + 1628SOL HW1 5127 3.911 0.494 2.909 1.3777 1.4741 -0.5155 + 1628SOL HW2 5128 3.788 0.570 2.864 0.3953 0.8916 1.1330 + 1629SOL OW 5129 2.066 1.708 3.916 -0.4741 -0.4633 -0.9325 + 1629SOL HW1 5130 2.115 1.692 3.996 0.5145 -0.9495 -1.6254 + 1629SOL HW2 5131 1.974 1.703 3.943 -0.1621 0.7681 0.4275 + 1630SOL OW 5132 2.544 0.401 2.912 0.2848 0.2163 0.5728 + 1630SOL HW1 5133 2.584 0.329 2.864 2.6808 0.4336 2.1680 + 1630SOL HW2 5134 2.557 0.477 2.856 0.1000 -0.1182 0.0736 + 1631SOL OW 5135 3.305 1.342 3.361 0.3593 -0.0445 0.0389 + 1631SOL HW1 5136 3.327 1.406 3.294 1.9557 0.8927 1.4144 + 1631SOL HW2 5137 3.228 1.379 3.405 -0.0512 -0.1568 -0.5730 + 1632SOL OW 5138 1.654 4.305 1.712 -0.8667 0.0382 -0.5111 + 1632SOL HW1 5139 1.581 4.269 1.763 -0.6310 -0.7212 -0.6951 + 1632SOL HW2 5140 1.668 4.392 1.748 -0.4683 -0.6254 0.9812 + 1633SOL OW 5141 2.447 1.654 2.293 0.1124 -0.2749 -0.3254 + 1633SOL HW1 5142 2.504 1.594 2.341 0.4379 0.1066 -0.2384 + 1633SOL HW2 5143 2.427 1.609 2.211 0.8169 -0.2506 -0.5069 + 1634SOL OW 5144 2.737 1.023 1.356 -0.8151 -0.3486 0.2035 + 1634SOL HW1 5145 2.700 0.970 1.427 -0.4532 -0.2613 0.4591 + 1634SOL HW2 5146 2.777 1.097 1.401 -0.3591 -0.4305 -0.0754 + 1635SOL OW 5147 4.250 0.606 2.255 -0.3493 0.4812 -0.1980 + 1635SOL HW1 5148 4.192 0.674 2.220 -2.7846 -0.8633 1.0872 + 1635SOL HW2 5149 4.298 0.649 2.326 -0.9752 1.2024 -0.2065 + 1636SOL OW 5150 4.373 2.375 3.318 -0.1982 -0.1372 0.1329 + 1636SOL HW1 5151 4.430 2.448 3.340 -0.8922 0.8167 -1.1780 + 1636SOL HW2 5152 4.301 2.381 3.382 -1.0095 1.2228 -0.8740 + 1637SOL OW 5153 2.762 2.028 2.957 0.6216 -0.1469 -0.5099 + 1637SOL HW1 5154 2.727 2.101 3.008 1.1761 0.6981 -1.3185 + 1637SOL HW2 5155 2.736 1.950 3.005 0.0947 0.5915 0.4125 + 1638SOL OW 5156 2.495 1.094 3.156 0.0465 0.2994 -0.3568 + 1638SOL HW1 5157 2.558 1.052 3.098 -0.0842 2.3244 -2.0337 + 1638SOL HW2 5158 2.544 1.110 3.237 0.2243 -2.5551 0.1464 + 1639SOL OW 5159 0.970 2.050 3.869 -0.3203 0.1989 0.3245 + 1639SOL HW1 5160 0.985 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5632 3.005 3.485 0.702 -0.3400 0.0099 0.9913 + 1797SOL OW 5633 1.949 2.503 1.147 0.6223 -0.1046 -0.3208 + 1797SOL HW1 5634 1.883 2.551 1.097 -0.6815 -1.4138 0.1305 + 1797SOL HW2 5635 1.941 2.536 1.236 1.0588 0.2408 -0.4089 + 1798SOL OW 5636 1.570 3.642 0.714 -0.0412 -0.2337 -0.2854 + 1798SOL HW1 5637 1.476 3.646 0.731 -0.5519 -3.9842 -1.7302 + 1798SOL HW2 5638 1.609 3.622 0.799 -0.8198 -1.0877 -0.1129 + 1799SOL OW 5639 3.161 3.480 0.804 0.3662 0.2230 0.9119 + 1799SOL HW1 5640 3.200 3.398 0.774 -3.1799 -1.3126 0.1494 + 1799SOL HW2 5641 3.123 3.458 0.889 -0.9873 0.9310 0.5043 + 1800SOL OW 5642 3.343 3.734 1.077 0.0302 0.1875 0.0364 + 1800SOL HW1 5643 3.300 3.729 1.162 0.3206 -0.1621 0.1614 + 1800SOL HW2 5644 3.289 3.796 1.027 0.4490 1.1890 0.8124 + 1801SOL OW 5645 3.929 2.985 1.397 -0.0856 -0.1467 0.2415 + 1801SOL HW1 5646 3.844 3.019 1.368 -1.3387 -1.4322 2.3008 + 1801SOL HW2 5647 3.992 3.051 1.366 -2.1501 2.5939 1.5871 + 1802SOL OW 5648 2.281 2.155 0.600 0.0865 0.0838 0.2544 + 1802SOL 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HW1 5919 0.563 1.769 -0.015 -0.5013 1.1731 -0.0224 + 1892SOL HW2 5920 0.464 1.654 -0.011 -0.8881 1.4726 -0.8650 + 1893SOL OW 5921 3.611 3.380 0.310 0.4205 -0.4620 -0.1425 + 1893SOL HW1 5922 3.601 3.452 0.247 -2.2542 -0.8009 -0.1552 + 1893SOL HW2 5923 3.611 3.301 0.256 1.2045 -0.5920 0.0437 + 1894SOL OW 5924 3.703 3.197 1.346 0.3659 0.0728 -0.6664 + 1894SOL HW1 5925 3.706 3.216 1.252 0.6520 -1.9190 -1.0815 + 1894SOL HW2 5926 3.678 3.280 1.387 0.1983 0.9420 -2.5045 + 1895SOL OW 5927 3.604 2.974 1.064 1.0291 0.0096 0.1060 + 1895SOL HW1 5928 3.593 3.063 1.098 0.0299 -0.3027 0.6200 + 1895SOL HW2 5929 3.660 2.984 0.988 0.6225 1.1296 -0.0475 + 1896SOL OW 5930 3.616 2.927 2.629 -0.7576 -0.2638 -0.5412 + 1896SOL HW1 5931 3.561 2.851 2.645 0.0504 -0.4722 1.4135 + 1896SOL HW2 5932 3.627 2.929 2.534 -1.2759 -2.2281 -0.6659 + 1897SOL OW 5933 1.742 3.020 0.968 0.3710 -0.3683 0.2971 + 1897SOL HW1 5934 1.783 2.950 1.019 -0.7693 -1.6869 -0.5472 + 1897SOL HW2 5935 1.811 3.085 0.956 1.2295 -0.9987 1.7483 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0.5007 + 1903SOL HW2 5953 2.386 2.581 4.487 -1.4745 0.2232 0.2908 + 1904SOL OW 5954 3.348 2.328 1.751 0.0759 0.3813 0.3827 + 1904SOL HW1 5955 3.311 2.240 1.752 -0.0651 0.4413 0.6912 + 1904SOL HW2 5956 3.353 2.353 1.843 0.6211 0.4861 0.3258 + 1905SOL OW 5957 3.116 2.488 1.671 0.2679 0.1117 0.1541 + 1905SOL HW1 5958 3.195 2.438 1.692 2.5473 4.1747 1.8123 + 1905SOL HW2 5959 3.050 2.455 1.733 1.5160 -1.2372 0.8072 + 1906SOL OW 5960 1.207 1.557 1.103 -0.7763 -0.7948 -0.5924 + 1906SOL HW1 5961 1.298 1.541 1.075 -0.4739 -0.2990 0.0930 + 1906SOL HW2 5962 1.200 1.653 1.105 -1.2503 -0.8358 -0.4296 + 1907SOL OW 5963 3.274 2.300 3.929 0.3998 0.1939 -0.0387 + 1907SOL HW1 5964 3.345 2.326 3.987 -0.8223 0.3981 1.4030 + 1907SOL HW2 5965 3.258 2.209 3.950 0.0004 0.2465 -0.1107 + 1908SOL OW 5966 4.493 1.785 4.294 0.3951 0.3188 -0.1683 + 1908SOL HW1 5967 4.413 1.813 4.338 0.3022 -1.0822 0.6033 + 1908SOL HW2 5968 4.463 1.731 4.220 0.6132 -0.4552 0.2960 + 1909SOL OW 5969 2.447 3.622 2.763 -0.3582 -1.0807 -0.5070 + 1909SOL HW1 5970 2.468 3.694 2.822 1.2717 -1.8513 -0.1262 + 1909SOL HW2 5971 2.431 3.547 2.820 -0.8241 -1.3376 -0.9584 + 1910SOL OW 5972 2.893 3.687 1.738 0.1291 -0.8147 -0.0926 + 1910SOL HW1 5973 2.804 3.656 1.757 -0.3295 0.9284 0.7078 + 1910SOL HW2 5974 2.928 3.714 1.822 1.1763 -0.8657 -0.5071 + 1911SOL OW 5975 1.901 2.619 1.382 -0.0174 -0.5636 -0.4328 + 1911SOL HW1 5976 1.870 2.608 1.472 0.7099 -1.2549 -0.2585 + 1911SOL HW2 5977 1.959 2.696 1.387 1.1476 -1.4489 -0.0020 + 1912SOL OW 5978 3.181 2.379 3.676 -0.0149 0.7452 -0.4796 + 1912SOL HW1 5979 3.215 2.359 3.763 1.2881 -0.1072 -1.1708 + 1912SOL HW2 5980 3.086 2.390 3.689 -0.1473 -1.5267 0.6982 + 1913SOL OW 5981 2.330 3.299 4.548 -0.0222 -0.0964 -0.0556 + 1913SOL HW1 5982 2.246 3.333 4.579 -0.7780 -0.7841 -1.3069 + 1913SOL HW2 5983 2.331 3.319 4.455 1.2898 0.0579 -0.0189 + 1914SOL OW 5984 3.903 3.318 0.494 0.1374 0.2463 -0.4251 + 1914SOL HW1 5985 3.895 3.411 0.514 1.3071 0.2846 -0.0635 + 1914SOL HW2 5986 3.915 3.314 0.400 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3.602 0.198 -0.2023 -0.2609 -0.1560 + 1926SOL HW1 6021 2.170 3.580 0.283 -1.5892 -0.7476 -0.8903 + 1926SOL HW2 6022 2.297 3.568 0.202 0.5471 1.7381 1.9598 + 1927SOL OW 6023 3.603 2.506 1.475 0.3025 0.3916 0.7614 + 1927SOL HW1 6024 3.689 2.549 1.472 0.7926 -0.6181 0.0348 + 1927SOL HW2 6025 3.609 2.446 1.549 0.9722 -1.1907 -0.5374 + 1928SOL OW 6026 2.692 3.431 0.778 -0.6622 0.2896 -0.3009 + 1928SOL HW1 6027 2.766 3.445 0.719 -0.1382 0.6692 0.4490 + 1928SOL HW2 6028 2.726 3.452 0.865 -0.8969 -2.0321 0.3835 + 1929SOL OW 6029 2.120 2.179 0.268 -0.0274 -0.2350 0.2761 + 1929SOL HW1 6030 2.207 2.140 0.253 0.9770 0.6447 3.5320 + 1929SOL HW2 6031 2.072 2.112 0.316 -0.2172 0.3476 0.9019 + 1930SOL OW 6032 3.654 3.835 0.535 -0.7184 0.7599 0.1508 + 1930SOL HW1 6033 3.590 3.896 0.498 -1.6596 -0.4716 -0.2914 + 1930SOL HW2 6034 3.722 3.829 0.468 -2.1328 -1.0178 -1.1557 + 1931SOL OW 6035 3.147 2.274 4.220 0.5469 -0.1156 -0.0267 + 1931SOL HW1 6036 3.155 2.343 4.285 -1.1639 0.6451 -0.6004 + 1931SOL HW2 6037 3.129 2.320 4.137 0.3893 -1.1778 -0.5969 + 1932SOL OW 6038 2.791 4.443 1.785 0.0701 0.1949 -0.1916 + 1932SOL HW1 6039 2.704 4.419 1.819 0.2842 0.9096 0.9012 + 1932SOL HW2 6040 2.852 4.399 1.843 0.4513 2.1979 0.9652 + 1933SOL OW 6041 3.806 3.168 1.615 -0.0879 -0.0447 0.1936 + 1933SOL HW1 6042 3.722 3.169 1.659 0.5108 1.1933 1.3439 + 1933SOL HW2 6043 3.785 3.145 1.524 -1.6798 0.3901 0.4350 + 1934SOL OW 6044 2.568 3.321 0.103 0.0702 -0.1112 0.4811 + 1934SOL HW1 6045 2.570 3.393 0.166 0.6745 0.3202 -0.0235 + 1934SOL HW2 6046 2.477 3.320 0.071 0.1533 0.6891 0.2007 + 1935SOL OW 6047 4.347 3.993 0.482 -0.3972 0.2157 -0.1207 + 1935SOL HW1 6048 4.290 3.969 0.555 0.0223 -2.1850 -0.5512 + 1935SOL HW2 6049 4.433 4.007 0.522 -0.4546 0.1652 0.0199 + 1936SOL OW 6050 3.886 4.324 4.332 0.3077 -0.3064 0.6937 + 1936SOL HW1 6051 3.943 4.332 4.256 -0.5205 -0.2971 0.0705 + 1936SOL HW2 6052 3.800 4.300 4.296 -0.8046 2.4401 1.3564 + 1937SOL OW 6053 2.046 2.792 0.743 0.8402 0.0134 0.1470 + 1937SOL HW1 6054 1.985 2.776 0.815 -1.8167 0.1203 -2.0440 + 1937SOL HW2 6055 2.089 2.707 0.729 -1.4709 -1.0590 -0.6960 + 1938SOL OW 6056 2.257 0.379 2.290 0.3525 -0.1089 -0.1612 + 1938SOL HW1 6057 2.348 0.364 2.318 0.5657 1.5140 0.0352 + 1938SOL HW2 6058 2.205 0.328 2.353 1.0193 0.5749 0.9696 + 1939SOL OW 6059 2.282 1.883 2.968 -0.6098 0.1986 -0.3510 + 1939SOL HW1 6060 2.186 1.882 2.975 -0.8171 2.3170 -2.2080 + 1939SOL HW2 6061 2.300 1.945 2.898 2.2075 0.8643 0.8859 + 1940SOL OW 6062 3.355 2.244 0.680 -0.3712 0.5947 -0.0473 + 1940SOL HW1 6063 3.339 2.269 0.589 -1.7653 -0.0863 -0.0016 + 1940SOL HW2 6064 3.450 2.254 0.691 0.1887 -1.5765 -2.2925 + 1941SOL OW 6065 4.050 3.321 0.908 0.1658 0.2366 -0.1809 + 1941SOL HW1 6066 4.065 3.359 0.994 1.5923 0.2557 -0.4249 + 1941SOL HW2 6067 4.041 3.227 0.924 -1.8363 0.4691 0.2373 + 1942SOL OW 6068 1.776 3.703 1.288 0.1547 -0.4968 -0.2212 + 1942SOL HW1 6069 1.799 3.641 1.218 0.1923 -0.5615 -0.1521 + 1942SOL HW2 6070 1.844 3.689 1.355 -0.5352 -1.2581 0.3397 + 1943SOL OW 6071 2.873 3.037 0.758 -0.3762 0.3845 -0.2172 + 1943SOL HW1 6072 2.907 2.952 0.730 -0.3061 0.1515 0.5636 + 1943SOL HW2 6073 2.797 3.052 0.703 0.3879 0.4300 -1.2766 + 1944SOL OW 6074 2.318 3.175 1.291 0.4665 0.3828 -0.6347 + 1944SOL HW1 6075 2.266 3.252 1.314 0.5732 0.3310 -0.2126 + 1944SOL HW2 6076 2.396 3.211 1.249 1.2920 0.5985 1.0472 + 1945SOL OW 6077 3.207 3.736 4.157 -0.6341 -0.7943 0.3002 + 1945SOL HW1 6078 3.246 3.761 4.074 0.6502 -0.6569 0.9380 + 1945SOL HW2 6079 3.153 3.812 4.182 -0.1318 -0.3792 0.1357 + 1946SOL OW 6080 3.078 4.329 2.253 -0.3802 0.2107 -0.2989 + 1946SOL HW1 6081 3.153 4.280 2.218 0.7651 1.1922 0.7431 + 1946SOL HW2 6082 3.069 4.297 2.343 -1.0964 0.2433 -0.3588 + 1947SOL OW 6083 4.443 2.783 1.263 -0.6072 -0.0135 -0.1437 + 1947SOL HW1 6084 4.360 2.824 1.287 1.1497 1.6563 3.5089 + 1947SOL HW2 6085 4.510 2.839 1.303 2.2474 -2.1357 -1.7354 + 1948SOL OW 6086 2.841 1.479 0.825 0.2441 0.0148 -0.1098 + 1948SOL HW1 6087 2.808 1.540 0.758 0.8472 0.6316 0.1477 + 1948SOL HW2 6088 2.922 1.520 0.856 -0.5148 0.1813 1.6546 + 1949SOL OW 6089 3.480 2.965 4.148 -0.1727 0.3427 0.2192 + 1949SOL HW1 6090 3.575 2.974 4.154 -0.1771 0.0622 0.7325 + 1949SOL HW2 6091 3.458 3.001 4.062 0.4598 -0.1641 -0.1578 + 1950SOL OW 6092 3.028 3.344 1.022 -0.0030 0.1973 0.1563 + 1950SOL HW1 6093 3.105 3.332 1.078 0.3746 -0.9209 -0.6014 + 1950SOL HW2 6094 2.992 3.256 1.010 -0.8191 0.5865 -0.3190 + 1951SOL OW 6095 3.067 2.435 4.467 0.2404 0.1130 -0.1855 + 1951SOL HW1 6096 2.983 2.478 4.483 0.1796 -0.6769 1.6211 + 1951SOL HW2 6097 3.047 2.341 4.468 0.5796 -0.0390 -2.9832 + 1952SOL OW 6098 3.590 3.462 1.424 0.2949 0.0226 -0.8413 + 1952SOL HW1 6099 3.506 3.450 1.470 1.5734 2.6027 2.2991 + 1952SOL HW2 6100 3.600 3.556 1.416 2.9753 -0.2629 -1.1042 + 1953SOL OW 6101 2.110 3.734 1.210 -0.2552 0.0954 0.3909 + 1953SOL HW1 6102 2.107 3.707 1.302 -0.2591 0.3695 0.4725 + 1953SOL HW2 6103 2.187 3.790 1.204 1.0898 -1.8070 -0.3041 + 1954SOL OW 6104 3.694 2.607 2.389 0.0465 -0.4239 0.3700 + 1954SOL HW1 6105 3.681 2.646 2.303 1.1826 0.7440 0.7148 + 1954SOL HW2 6106 3.784 2.573 2.386 -0.2765 -1.3245 0.7324 + 1955SOL OW 6107 3.704 3.476 1.693 0.4592 -0.4167 0.6766 + 1955SOL HW1 6108 3.737 3.430 1.616 2.2858 2.0304 -0.0591 + 1955SOL HW2 6109 3.637 3.418 1.729 0.2063 -1.9986 -2.2388 + 1956SOL OW 6110 3.119 1.327 4.410 -0.4062 0.3950 0.2010 + 1956SOL HW1 6111 3.052 1.342 4.343 0.3409 -1.0983 -0.9154 + 1956SOL HW2 6112 3.180 1.266 4.369 -0.6052 -1.5666 2.6897 + 1957SOL OW 6113 1.874 2.703 4.440 -0.2197 -0.2071 -0.0102 + 1957SOL HW1 6114 1.925 2.653 4.377 1.1549 0.4842 0.5261 + 1957SOL HW2 6115 1.860 2.642 4.513 1.0953 0.0547 0.4658 + 1958SOL OW 6116 2.997 3.441 1.784 -0.3524 0.2899 0.5714 + 1958SOL HW1 6117 2.955 3.524 1.763 -1.1406 -0.2835 -0.1978 + 1958SOL HW2 6118 2.985 3.388 1.705 0.0890 -0.5755 1.0751 + 1959SOL OW 6119 2.063 3.356 0.047 0.0956 0.4681 0.0026 + 1959SOL HW1 6120 2.057 3.441 0.091 0.8046 0.6609 -0.2769 + 1959SOL HW2 6121 1.975 3.320 0.055 0.0514 0.7801 1.0194 + 1960SOL OW 6122 2.751 3.253 1.305 0.7006 0.1644 -0.7139 + 1960SOL HW1 6123 2.829 3.227 1.354 2.3237 0.9540 -2.7640 + 1960SOL HW2 6124 2.733 3.179 1.247 1.2929 0.8369 -1.7929 + 1961SOL OW 6125 2.729 2.310 1.485 -0.0536 0.3689 0.2180 + 1961SOL HW1 6126 2.702 2.221 1.466 0.9037 -0.5164 2.8578 + 1961SOL HW2 6127 2.797 2.301 1.551 0.1232 3.0519 0.4531 + 1962SOL OW 6128 0.511 2.490 0.279 -0.5301 -0.4326 -0.1142 + 1962SOL HW1 6129 0.548 2.578 0.270 -1.6772 -0.1315 -2.2379 + 1962SOL HW2 6130 0.537 2.445 0.198 0.9097 -2.3997 1.3914 + 1963SOL OW 6131 2.515 3.440 1.540 0.1180 -0.3927 -0.1558 + 1963SOL HW1 6132 2.481 3.458 1.628 -1.0883 -2.7003 -0.1198 + 1963SOL HW2 6133 2.489 3.516 1.488 -0.1594 0.4548 1.2057 + 1964SOL OW 6134 2.750 2.988 0.515 0.4088 -0.1167 -0.3192 + 1964SOL HW1 6135 2.796 3.062 0.475 0.0836 0.2597 -0.0057 + 1964SOL HW2 6136 2.682 2.965 0.452 -1.3092 1.6869 0.8279 + 1965SOL OW 6137 2.880 3.159 1.656 -0.0129 -0.0746 -0.2027 + 1965SOL HW1 6138 2.950 3.178 1.594 -0.0402 -0.8757 -0.4802 + 1965SOL HW2 6139 2.923 3.162 1.742 0.1899 0.2478 -0.3155 + 1966SOL OW 6140 2.362 3.506 1.127 -0.1273 -0.2130 0.4520 + 1966SOL HW1 6141 2.304 3.490 1.201 -0.0386 1.1422 0.8354 + 1966SOL HW2 6142 2.386 3.419 1.095 -1.5621 -0.7880 0.9181 + 1967SOL OW 6143 3.577 3.208 1.745 -0.0408 -0.0148 0.1962 + 1967SOL HW1 6144 3.492 3.210 1.701 0.4943 1.2745 -0.7972 + 1967SOL HW2 6145 3.555 3.196 1.838 -1.3559 1.3343 0.0769 + 1968SOL OW 6146 3.524 0.682 1.201 0.0229 0.3683 -0.6291 + 1968SOL HW1 6147 3.465 0.611 1.179 0.3213 0.0646 -0.4649 + 1968SOL HW2 6148 3.558 0.713 1.117 -0.1152 0.3196 -0.7017 + 1969SOL OW 6149 2.666 3.592 1.844 -0.6590 -0.6602 0.5298 + 1969SOL HW1 6150 2.682 3.557 1.932 -3.4172 -1.2911 0.8306 + 1969SOL HW2 6151 2.579 3.559 1.821 -0.9190 1.3523 -1.5106 + 1970SOL OW 6152 2.483 2.962 0.741 -0.4142 0.3589 -0.0090 + 1970SOL HW1 6153 2.408 2.993 0.691 -1.4168 0.8571 1.7680 + 1970SOL HW2 6154 2.559 2.996 0.693 -1.2839 -0.3437 -1.9452 + 1971SOL OW 6155 3.925 2.794 0.950 -0.0851 -0.3857 0.4247 + 1971SOL HW1 6156 3.848 2.741 0.932 -0.8209 0.7465 0.1814 + 1971SOL HW2 6157 3.993 2.758 0.892 -1.0454 0.0287 -0.9830 + 1972SOL OW 6158 3.142 2.062 3.787 -0.4534 -0.0274 -0.5687 + 1972SOL HW1 6159 3.186 2.037 3.869 0.5359 -0.1338 -1.1346 + 1972SOL HW2 6160 3.169 1.995 3.724 -0.8827 0.2969 -1.1009 + 1973SOL OW 6161 3.954 3.080 1.005 0.1345 0.6098 0.4503 + 1973SOL HW1 6162 3.894 3.060 0.933 1.1662 -0.1560 -0.2201 + 1973SOL HW2 6163 4.009 3.002 1.012 0.8887 1.2051 1.2147 + 1974SOL OW 6164 3.931 1.398 1.045 -0.0809 0.2045 0.6807 + 1974SOL HW1 6165 3.908 1.342 1.118 -0.0464 0.0023 0.5382 + 1974SOL HW2 6166 3.980 1.340 0.985 -1.6317 -0.0866 -0.3313 + 1975SOL OW 6167 3.688 1.787 0.792 -0.0875 -1.2247 0.1634 + 1975SOL HW1 6168 3.734 1.841 0.728 -0.7229 1.0186 1.5302 + 1975SOL HW2 6169 3.729 1.809 0.876 -1.2905 -1.8111 0.9218 + 1976SOL OW 6170 2.156 4.506 4.102 -0.0256 -0.6197 0.2360 + 1976SOL HW1 6171 2.189 4.594 4.121 1.3974 -0.8179 -1.2849 + 1976SOL HW2 6172 2.231 4.458 4.068 -0.9790 -2.2064 0.3076 + 1977SOL OW 6173 3.152 4.269 1.201 -0.2749 -0.7615 -0.3594 + 1977SOL HW1 6174 3.144 4.282 1.296 -0.4698 0.3981 -0.5316 + 1977SOL HW2 6175 3.181 4.354 1.168 1.8312 -1.7254 -1.0915 + 1978SOL OW 6176 1.820 3.786 2.052 0.4604 -0.1400 0.3737 + 1978SOL HW1 6177 1.831 3.710 1.995 0.2572 0.7536 -0.8690 + 1978SOL HW2 6178 1.732 3.776 2.088 0.0867 -0.0235 -0.4966 + 1979SOL OW 6179 3.602 2.424 3.653 0.2364 0.0720 0.3066 + 1979SOL HW1 6180 3.565 2.336 3.658 1.3291 -0.4695 -1.0453 + 1979SOL HW2 6181 3.550 2.475 3.715 -1.9067 -0.9707 -0.6010 + 1980SOL OW 6182 4.266 3.638 0.695 -0.0292 -0.5342 0.2733 + 1980SOL HW1 6183 4.332 3.701 0.724 1.2621 -3.2161 3.5221 + 1980SOL HW2 6184 4.195 3.646 0.759 -0.2118 -1.7722 0.2472 + 1981SOL OW 6185 2.282 3.272 0.803 -0.1050 0.2099 0.2150 + 1981SOL HW1 6186 2.249 3.182 0.801 0.3809 0.0176 0.8324 + 1981SOL HW2 6187 2.208 3.324 0.835 -0.5086 0.0923 -0.4991 + 1982SOL OW 6188 2.010 3.040 0.389 -0.0622 -0.0368 0.2204 + 1982SOL HW1 6189 2.038 3.111 0.331 1.2283 -0.3556 0.4188 + 1982SOL HW2 6190 1.928 3.008 0.352 1.1008 -0.7256 -1.8680 + 1983SOL OW 6191 2.169 3.396 1.304 0.4385 0.1225 0.1204 + 1983SOL HW1 6192 2.170 3.478 1.353 1.3181 0.0156 0.2916 + 1983SOL HW2 6193 2.077 3.381 1.283 0.5174 2.4715 -2.1464 + 1984SOL OW 6194 4.022 2.404 0.606 0.3716 0.2263 -0.5106 + 1984SOL HW1 6195 4.036 2.488 0.650 -1.3351 0.9781 -1.3435 + 1984SOL HW2 6196 3.927 2.394 0.603 0.5241 -0.9436 -1.8814 + 1985SOL OW 6197 1.055 0.233 1.122 0.1372 0.3538 -0.0534 + 1985SOL HW1 6198 1.074 0.227 1.028 -0.2432 2.7009 -0.3199 + 1985SOL HW2 6199 1.141 0.230 1.164 0.1689 -3.4606 -0.2408 + 1986SOL OW 6200 3.705 2.647 1.000 0.0090 -0.0289 0.2560 + 1986SOL HW1 6201 3.693 2.600 1.082 0.0359 1.5113 1.1450 + 1986SOL HW2 6202 3.616 2.664 0.969 -0.0640 2.0466 1.5100 + 1987SOL OW 6203 2.196 2.840 0.490 -0.8665 -0.3170 0.2949 + 1987SOL HW1 6204 2.166 2.828 0.580 -1.2223 0.1613 0.2385 + 1987SOL HW2 6205 2.155 2.921 0.461 0.6697 0.4717 0.2896 + 1988SOL OW 6206 3.214 3.434 1.410 -0.0149 0.0103 -0.4558 + 1988SOL HW1 6207 3.249 3.382 1.338 2.5200 -0.5644 1.1463 + 1988SOL HW2 6208 3.199 3.521 1.371 2.6460 0.1031 -1.3907 + 1989SOL OW 6209 3.149 2.727 1.250 0.6417 0.0970 0.7038 + 1989SOL HW1 6210 3.126 2.695 1.162 -0.6050 -0.2553 1.1435 + 1989SOL HW2 6211 3.243 2.741 1.246 0.7085 -0.5621 -0.4923 + 1990SOL OW 6212 3.383 1.523 0.593 0.1633 0.2844 0.1905 + 1990SOL HW1 6213 3.321 1.596 0.581 -0.5134 0.0544 2.0997 + 1990SOL HW2 6214 3.385 1.510 0.688 0.5004 -2.0059 -0.1181 + 1991SOL OW 6215 1.864 4.258 0.907 -0.2892 0.3090 0.0782 + 1991SOL HW1 6216 1.941 4.274 0.851 -0.7618 -0.5812 -0.8551 + 1991SOL HW2 6217 1.825 4.178 0.871 -2.3884 1.4479 -0.2543 + 1992SOL OW 6218 3.358 3.476 0.180 0.5954 0.2593 0.0586 + 1992SOL HW1 6219 3.366 3.400 0.122 1.3490 -0.5869 1.2347 + 1992SOL HW2 6220 3.351 3.438 0.268 -0.7104 1.5138 0.5094 + 1993SOL OW 6221 3.662 2.228 3.982 -0.6571 0.4595 0.6566 + 1993SOL HW1 6222 3.643 2.194 3.894 1.1235 1.1161 -0.0242 + 1993SOL HW2 6223 3.586 2.280 4.005 -1.5816 -0.5486 -0.0756 + 1994SOL OW 6224 3.187 1.919 3.536 -0.2620 -0.7725 0.6706 + 1994SOL HW1 6225 3.270 1.954 3.504 -0.7446 -1.0726 -0.9365 + 1994SOL HW2 6226 3.183 1.830 3.501 -1.3117 -0.7147 0.6408 + 1995SOL OW 6227 0.272 1.117 1.241 -0.6437 -0.2436 -0.3405 + 1995SOL HW1 6228 0.241 1.026 1.243 -0.4632 -0.3134 -0.6651 + 1995SOL HW2 6229 0.269 1.146 1.332 -0.0012 -0.8120 -0.1376 + 1996SOL OW 6230 2.144 2.838 0.129 0.1229 -0.6586 -0.4939 + 1996SOL HW1 6231 2.179 2.749 0.140 0.8699 -0.5140 -1.6655 + 1996SOL HW2 6232 2.197 2.892 0.187 1.7221 -0.4713 -2.1180 + 1997SOL OW 6233 2.379 3.146 0.513 -0.2377 0.0736 -0.0330 + 1997SOL HW1 6234 2.466 3.181 0.498 -0.9506 0.8051 -2.8634 + 1997SOL HW2 6235 2.331 3.218 0.554 -0.2778 0.6604 -1.0956 + 1998SOL OW 6236 2.844 3.433 2.672 -0.5838 0.1035 -0.4693 + 1998SOL HW1 6237 2.785 3.373 2.626 1.3716 -0.3045 -2.4883 + 1998SOL HW2 6238 2.928 3.423 2.628 0.3629 2.6302 0.6866 + 1999SOL OW 6239 3.994 4.364 2.039 0.0640 0.5714 0.0043 + 1999SOL HW1 6240 4.018 4.315 2.118 2.4378 2.2595 0.3836 + 1999SOL HW2 6241 3.922 4.420 2.066 -1.1478 -1.0367 0.1612 + 2000SOL OW 6242 3.406 2.647 3.127 0.2987 0.4171 -0.2707 + 2000SOL HW1 6243 3.338 2.605 3.075 0.6150 -0.4845 0.0359 + 2000SOL HW2 6244 3.473 2.672 3.063 0.4168 -0.1552 -0.3685 + 2001SOL OW 6245 2.023 2.883 2.556 0.2550 -0.2359 0.2651 + 2001SOL HW1 6246 2.115 2.879 2.532 -0.0972 0.2123 -1.2140 + 2001SOL HW2 6247 1.991 2.964 2.517 -0.4451 0.3308 1.9634 + 2002SOL OW 6248 3.438 2.695 3.859 0.0797 0.1837 0.1271 + 2002SOL HW1 6249 3.363 2.737 3.900 -1.2835 -0.5840 -1.5521 + 2002SOL HW2 6250 3.405 2.660 3.776 2.0105 -1.1487 -0.1238 + 2003SOL OW 6251 3.110 2.669 4.133 -0.0268 0.8234 0.2927 + 2003SOL HW1 6252 3.103 2.737 4.200 -0.2691 -0.0611 1.1741 + 2003SOL HW2 6253 3.151 2.713 4.058 -0.5785 2.0483 0.6927 + 2004SOL OW 6254 1.525 2.637 3.153 0.0753 0.5662 -0.0752 + 2004SOL HW1 6255 1.519 2.719 3.105 0.7625 -0.0138 -1.1875 + 2004SOL HW2 6256 1.516 2.662 3.245 -2.4862 1.5525 -0.5611 + 2005SOL OW 6257 3.079 3.396 2.326 -0.4373 0.4195 -0.7935 + 2005SOL HW1 6258 3.089 3.477 2.276 -0.2683 -0.8985 -2.9581 + 2005SOL HW2 6259 3.004 3.352 2.287 1.5125 -2.0572 -1.9330 + 2006SOL OW 6260 1.481 2.113 3.979 -0.3215 0.1999 -0.5381 + 2006SOL HW1 6261 1.411 2.177 3.962 1.6289 2.3866 -0.6747 + 2006SOL HW2 6262 1.557 2.167 3.999 1.6504 -2.1246 -1.6172 + 2007SOL OW 6263 2.868 2.854 2.799 0.0514 -0.1603 0.1998 + 2007SOL HW1 6264 2.928 2.784 2.774 -0.3913 -0.5181 0.1289 + 2007SOL HW2 6265 2.852 2.840 2.892 -0.2023 -0.2835 0.1394 + 2008SOL OW 6266 1.038 3.993 1.671 -0.1678 0.0521 0.5339 + 2008SOL HW1 6267 0.944 3.988 1.657 0.2237 0.0737 -2.4105 + 2008SOL HW2 6268 1.061 4.084 1.653 0.4654 -0.0243 0.9161 + 2009SOL OW 6269 3.786 3.027 3.600 -0.4591 0.3165 0.4859 + 2009SOL HW1 6270 3.745 2.964 3.659 -1.4423 0.0699 -0.4391 + 2009SOL HW2 6271 3.788 2.982 3.515 -4.7538 2.9079 -1.1391 + 2010SOL OW 6272 1.419 4.178 3.003 -0.1907 -0.3910 -0.1156 + 2010SOL HW1 6273 1.384 4.132 2.928 -2.5495 0.0826 0.6573 + 2010SOL HW2 6274 1.441 4.109 3.066 1.4354 -0.7609 -1.0625 + 2011SOL OW 6275 2.092 3.174 4.128 0.6480 -0.6773 0.2768 + 2011SOL HW1 6276 2.043 3.168 4.210 1.2146 -0.9196 0.6021 + 2011SOL HW2 6277 2.149 3.097 4.128 0.2813 -0.9539 -0.5919 + 2012SOL OW 6278 2.216 3.000 1.083 -0.0172 -0.2294 0.0758 + 2012SOL HW1 6279 2.267 3.074 1.114 -1.1855 0.8996 -0.6321 + 2012SOL HW2 6280 2.151 2.985 1.152 -0.6168 0.2644 -0.3732 + 2013SOL OW 6281 3.154 2.167 2.760 -0.7663 0.0516 -0.6407 + 2013SOL HW1 6282 3.092 2.129 2.823 -0.9991 -2.4355 -2.2958 + 2013SOL HW2 6283 3.098 2.215 2.698 -0.7976 0.0840 -0.5872 + 2014SOL OW 6284 3.778 3.432 3.271 0.0641 -0.1175 -0.5843 + 2014SOL HW1 6285 3.771 3.383 3.353 -0.4943 2.2349 0.8376 + 2014SOL HW2 6286 3.699 3.410 3.222 -0.0945 -0.7600 -0.0431 + 2015SOL OW 6287 4.030 2.379 3.755 0.1070 -0.1090 -0.2534 + 2015SOL HW1 6288 3.974 2.345 3.685 -1.0391 0.0298 0.5816 + 2015SOL HW2 6289 4.070 2.302 3.794 -1.8432 -0.4744 1.0968 + 2016SOL OW 6290 3.240 1.453 2.637 -0.2570 -0.2600 0.1790 + 2016SOL HW1 6291 3.187 1.435 2.560 -1.0182 -0.6772 0.7939 + 2016SOL HW2 6292 3.204 1.534 2.672 -0.0433 -0.1781 0.2069 + 2017SOL OW 6293 3.239 3.146 2.938 -0.0197 -0.4170 0.6284 + 2017SOL HW1 6294 3.253 3.056 2.969 -1.0021 -0.6999 0.2778 + 2017SOL HW2 6295 3.144 3.152 2.925 -0.0375 0.8593 1.2182 + 2018SOL OW 6296 1.654 3.180 2.988 0.2862 -0.2028 -0.6839 + 2018SOL HW1 6297 1.606 3.257 2.957 -1.5526 -0.2099 1.9464 + 2018SOL HW2 6298 1.728 3.216 3.037 -0.1194 -0.1029 -0.1383 + 2019SOL OW 6299 3.181 3.147 2.254 0.0580 0.4328 0.9907 + 2019SOL HW1 6300 3.269 3.147 2.292 0.8689 -0.0580 -0.8143 + 2019SOL HW2 6301 3.158 3.240 2.249 -0.0300 0.5104 2.5634 + 2020SOL OW 6302 2.171 4.288 0.082 0.0056 0.6708 0.0531 + 2020SOL HW1 6303 2.081 4.270 0.055 -0.2659 0.7300 0.8809 + 2020SOL HW2 6304 2.190 4.374 0.045 0.2890 -0.0515 -1.4812 + 2021SOL OW 6305 0.108 2.567 1.712 0.6957 0.4157 0.1893 + 2021SOL HW1 6306 0.133 2.510 1.640 3.0455 0.4967 0.9223 + 2021SOL HW2 6307 0.118 2.656 1.678 0.6918 0.4390 0.2477 + 2022SOL OW 6308 3.776 3.730 3.435 0.5835 -0.2452 -0.0091 + 2022SOL HW1 6309 3.705 3.767 3.382 1.2220 -0.5380 -1.0813 + 2022SOL HW2 6310 3.856 3.757 3.389 1.1169 -1.2478 0.3320 + 2023SOL OW 6311 2.825 2.084 2.662 0.2240 0.3994 0.1676 + 2023SOL HW1 6312 2.899 2.026 2.640 0.4560 1.1875 -1.1469 + 2023SOL HW2 6313 2.767 2.029 2.714 1.4657 -0.4037 0.7422 + 2024SOL OW 6314 3.815 3.465 3.863 0.0380 -0.5703 -0.2567 + 2024SOL HW1 6315 3.872 3.400 3.904 -1.5460 -0.4979 2.2015 + 2024SOL HW2 6316 3.867 3.502 3.792 2.2485 -2.0098 0.5607 + 2025SOL OW 6317 2.985 4.164 2.622 0.1224 0.2256 -0.0462 + 2025SOL HW1 6318 3.020 4.253 2.616 -1.4324 1.2375 3.9437 + 2025SOL HW2 6319 2.893 4.173 2.594 -0.3468 0.1449 1.4272 + 2026SOL OW 6320 3.489 2.924 3.003 -0.0374 0.0010 -0.1064 + 2026SOL HW1 6321 3.411 2.902 2.952 -0.1790 -1.7495 0.8344 + 2026SOL HW2 6322 3.548 2.850 2.989 0.4465 0.1276 1.2370 + 2027SOL OW 6323 2.607 2.575 3.883 -0.4443 0.2219 -0.1129 + 2027SOL HW1 6324 2.557 2.645 3.926 -0.2063 1.2071 -1.3982 + 2027SOL HW2 6325 2.603 2.501 3.944 -1.2777 1.1366 0.9599 + 2028SOL OW 6326 2.922 2.081 3.563 -0.2074 0.0066 -0.4019 + 2028SOL HW1 6327 2.886 2.151 3.617 0.8241 0.4869 -0.3274 + 2028SOL HW2 6328 3.017 2.092 3.570 -0.0594 0.0970 -2.3414 + 2029SOL OW 6329 1.738 4.269 2.894 -0.0891 0.5328 0.1461 + 2029SOL HW1 6330 1.730 4.314 2.977 -1.2470 0.0911 0.2798 + 2029SOL HW2 6331 1.756 4.338 2.830 -2.6552 1.2993 0.2189 + 2030SOL OW 6332 1.763 3.619 3.958 -0.5856 0.6646 0.4259 + 2030SOL HW1 6333 1.743 3.616 3.864 -0.7125 0.2405 0.4658 + 2030SOL HW2 6334 1.677 3.626 4.000 -0.7103 -1.7778 0.6253 + 2031SOL OW 6335 4.253 1.839 4.403 0.0352 -0.9633 0.1687 + 2031SOL HW1 6336 4.233 1.745 4.403 -1.6531 -0.6306 1.4323 + 2031SOL HW2 6337 4.171 1.881 4.377 0.0261 0.2916 2.1318 + 2032SOL OW 6338 3.618 3.220 2.504 0.8327 -0.5038 0.3631 + 2032SOL HW1 6339 3.634 3.295 2.561 1.4551 -1.0843 0.9627 + 2032SOL HW2 6340 3.702 3.204 2.461 0.0662 0.6970 -1.6775 + 2033SOL OW 6341 3.940 2.925 2.968 -0.5374 -0.2772 -0.0623 + 2033SOL HW1 6342 3.939 2.965 2.881 -2.3866 -1.0864 -0.4295 + 2033SOL HW2 6343 3.869 2.967 3.015 0.4356 0.1239 1.0565 + 2034SOL OW 6344 4.074 4.018 3.510 0.5973 -0.5988 -0.3320 + 2034SOL HW1 6345 4.168 4.022 3.525 0.5314 -0.7463 0.1195 + 2034SOL HW2 6346 4.063 3.951 3.443 0.7862 -0.7951 -0.1646 + 2035SOL OW 6347 4.154 2.495 2.923 0.2878 -0.0343 0.0717 + 2035SOL HW1 6348 4.087 2.453 2.977 -0.6996 0.3638 -0.8081 + 2035SOL HW2 6349 4.232 2.441 2.934 -0.5110 -1.1772 0.2127 + 2036SOL OW 6350 2.701 3.273 3.343 0.2579 -0.0895 -0.2923 + 2036SOL HW1 6351 2.703 3.364 3.371 -1.0693 0.2057 -1.1224 + 2036SOL HW2 6352 2.790 3.241 3.358 0.4505 1.0322 0.9994 + 2037SOL OW 6353 3.604 2.487 3.370 -0.2146 0.1759 -0.0724 + 2037SOL HW1 6354 3.571 2.577 3.363 -0.7918 0.0439 0.8551 + 2037SOL HW2 6355 3.601 2.468 3.464 1.4150 -0.2541 -0.0967 + 2038SOL OW 6356 2.978 2.920 0.256 -1.0170 0.6124 0.3722 + 2038SOL HW1 6357 2.890 2.948 0.228 -1.9005 -1.2459 1.2142 + 2038SOL HW2 6358 3.033 2.996 0.238 -2.4797 1.2577 -1.6666 + 2039SOL OW 6359 3.354 3.261 1.582 0.4215 0.1716 0.7384 + 2039SOL HW1 6360 3.314 3.334 1.535 0.8698 0.2031 0.4115 + 2039SOL HW2 6361 3.285 3.194 1.584 0.3702 0.2093 0.1406 + 2040SOL OW 6362 1.920 2.181 3.352 -0.2661 0.0080 -0.1663 + 2040SOL HW1 6363 2.014 2.196 3.340 -0.4125 0.8185 -0.3152 + 2040SOL HW2 6364 1.900 2.217 3.438 -0.5312 0.2621 -0.3318 + 2041SOL OW 6365 3.368 2.845 1.477 0.1727 0.0869 0.3171 + 2041SOL HW1 6366 3.413 2.903 1.415 0.0425 1.4472 1.4688 + 2041SOL HW2 6367 3.437 2.815 1.536 0.2108 -0.8278 -0.1805 + 2042SOL OW 6368 2.682 4.570 1.509 0.0699 0.4728 -0.5834 + 2042SOL HW1 6369 2.730 4.568 1.592 0.6614 0.0352 -0.9377 + 2042SOL HW2 6370 2.667 4.663 1.492 0.3642 0.5866 -0.2273 + 2043SOL OW 6371 2.168 3.680 2.657 0.0846 0.1833 0.3212 + 2043SOL HW1 6372 2.135 3.729 2.733 2.1529 3.1703 -0.6462 + 2043SOL HW2 6373 2.256 3.653 2.682 -0.1642 -1.0839 -0.0877 + 2044SOL OW 6374 3.357 4.071 2.639 0.0810 0.0602 0.1993 + 2044SOL HW1 6375 3.306 4.015 2.697 0.2678 -0.5015 -0.1762 + 2044SOL HW2 6376 3.427 4.015 2.607 0.0670 0.4126 -0.4530 + 2045SOL OW 6377 2.843 0.723 3.592 0.0820 0.5716 -0.3863 + 2045SOL HW1 6378 2.932 0.738 3.562 -0.6915 2.2953 -1.9299 + 2045SOL HW2 6379 2.789 0.733 3.513 -1.5243 -0.0182 0.5982 + 2046SOL OW 6380 2.844 2.320 2.809 0.2194 -0.0261 0.1856 + 2046SOL HW1 6381 2.873 2.363 2.728 1.7722 -0.6495 0.3767 + 2046SOL HW2 6382 2.806 2.237 2.780 0.6227 -0.1750 0.0791 + 2047SOL OW 6383 2.801 0.109 3.242 -0.1285 -0.0634 -0.2020 + 2047SOL HW1 6384 2.836 0.195 3.265 -0.2376 0.0110 -0.3105 + 2047SOL HW2 6385 2.751 0.082 3.319 1.5305 -0.9098 0.5934 + 2048SOL OW 6386 3.619 2.600 4.034 -0.4173 -0.4842 -0.0466 + 2048SOL HW1 6387 3.552 2.626 3.971 -0.1854 0.8464 0.2424 + 2048SOL HW2 6388 3.693 2.657 4.014 -0.2976 -0.1378 1.3435 + 2049SOL OW 6389 1.646 3.779 1.774 -0.1473 0.1435 0.0547 + 2049SOL HW1 6390 1.719 3.785 1.712 -0.0582 0.3757 0.1804 + 2049SOL HW2 6391 1.575 3.828 1.732 -0.9296 -1.8584 -1.0430 + 2050SOL OW 6392 3.273 3.550 2.156 0.2678 0.5435 0.1088 + 2050SOL HW1 6393 3.234 3.481 2.101 0.4141 0.5541 -0.0067 + 2050SOL HW2 6394 3.207 3.619 2.157 -0.8462 -0.4997 2.0297 + 2051SOL OW 6395 3.232 4.103 4.415 -0.5514 -0.1470 -0.0015 + 2051SOL HW1 6396 3.160 4.151 4.455 0.1160 0.2165 0.7734 + 2051SOL HW2 6397 3.218 4.012 4.442 -1.6159 -0.3419 -1.1825 + 2052SOL OW 6398 2.584 3.586 2.520 0.0378 0.0303 0.3851 + 2052SOL HW1 6399 2.553 3.596 2.610 -0.9215 0.0729 0.0572 + 2052SOL HW2 6400 2.517 3.629 2.467 1.1113 0.8906 -0.2755 + 2053SOL OW 6401 2.795 3.212 2.464 1.0448 0.3269 0.4404 + 2053SOL HW1 6402 2.869 3.173 2.417 1.5408 1.6803 0.0564 + 2053SOL HW2 6403 2.758 3.140 2.515 2.6741 -0.3641 0.6955 + 2054SOL OW 6404 1.813 3.792 2.748 -0.9665 0.3612 0.4416 + 2054SOL HW1 6405 1.812 3.815 2.655 1.3941 -0.3541 0.1960 + 2054SOL HW2 6406 1.779 3.703 2.751 1.1698 -0.5073 -0.0597 + 2055SOL OW 6407 1.782 1.643 3.145 0.0201 -0.2013 0.0077 + 2055SOL HW1 6408 1.873 1.669 3.159 0.3790 -1.6313 0.4589 + 2055SOL HW2 6409 1.732 1.693 3.209 0.5165 0.4053 -0.0766 + 2056SOL OW 6410 0.027 2.565 2.591 -0.1772 -0.8317 0.7204 + 2056SOL HW1 6411 0.088 2.537 2.660 0.0610 1.1178 1.3231 + 2056SOL HW2 6412 0.080 2.564 2.511 0.7493 1.1405 1.2873 + 2057SOL OW 6413 3.171 1.713 2.719 0.0765 0.7598 -0.1080 + 2057SOL HW1 6414 3.247 1.767 2.698 -0.7646 1.2516 -1.9617 + 2057SOL HW2 6415 3.096 1.772 2.713 -0.3184 0.8105 3.8285 + 2058SOL OW 6416 3.048 2.427 4.023 -0.4109 -0.2583 0.5044 + 2058SOL HW1 6417 3.121 2.407 3.965 -2.0982 1.3101 -2.2532 + 2058SOL HW2 6418 3.068 2.513 4.059 -0.7813 0.0535 -0.0404 + 2059SOL OW 6419 1.922 3.336 1.237 0.1300 -0.2117 0.9054 + 2059SOL HW1 6420 1.926 3.268 1.170 -0.7684 -0.8530 1.4939 + 2059SOL HW2 6421 1.828 3.348 1.254 0.3871 -2.1348 4.1232 + 2060SOL OW 6422 3.771 2.497 3.115 0.9274 -0.0688 0.2985 + 2060SOL HW1 6423 3.707 2.468 3.180 -0.1688 -0.1068 -0.7694 + 2060SOL HW2 6424 3.818 2.417 3.090 -0.2718 -0.4845 -0.6838 + 2061SOL OW 6425 3.048 3.777 2.674 -0.0505 0.9595 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4.089 4.046 0.1501 1.3501 -0.9175 + 2072SOL HW2 6460 3.090 4.070 4.178 -1.7896 -1.9459 -2.3583 + 2073SOL OW 6461 3.698 2.172 2.804 0.8240 0.0599 0.2905 + 2073SOL HW1 6462 3.608 2.158 2.835 0.4512 0.8690 -0.4140 + 2073SOL HW2 6463 3.688 2.200 2.713 1.6999 1.7341 0.6831 + 2074SOL OW 6464 2.919 4.065 0.521 0.2207 -0.0904 0.6501 + 2074SOL HW1 6465 2.986 4.130 0.543 -0.2771 0.3401 0.9037 + 2074SOL HW2 6466 2.949 4.027 0.439 -1.5782 3.4423 -1.8134 + 2075SOL OW 6467 3.325 1.573 3.204 -0.2563 0.0449 -0.0454 + 2075SOL HW1 6468 3.367 1.657 3.224 -0.7216 0.2092 0.2561 + 2075SOL HW2 6469 3.324 1.569 3.109 1.3849 -0.4367 -0.0626 + 2076SOL OW 6470 3.200 3.207 3.542 -0.6657 -0.4542 -0.2005 + 2076SOL HW1 6471 3.287 3.176 3.565 0.3673 1.8527 -0.8482 + 2076SOL HW2 6472 3.206 3.303 3.549 -2.7763 -0.1989 -1.5082 + 2077SOL OW 6473 3.025 1.833 2.304 0.2226 0.0634 0.1077 + 2077SOL HW1 6474 3.106 1.815 2.257 1.1291 2.5665 0.6101 + 2077SOL HW2 6475 2.977 1.893 2.246 -0.6967 -0.3970 0.3844 + 2078SOL OW 6476 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HW1 8517 4.468 2.629 0.823 -1.9769 -1.0091 -1.1960 + 2758SOL HW2 8518 4.482 2.604 0.674 3.7389 0.3586 -1.0009 + 2759SOL OW 8519 1.330 3.655 0.837 0.1044 -0.4352 -0.2096 + 2759SOL HW1 8520 1.398 3.712 0.873 1.7789 -2.3418 -0.2421 + 2759SOL HW2 8521 1.265 3.647 0.907 0.9823 -0.2797 0.6365 + 2760SOL OW 8522 4.400 0.933 0.819 -0.1537 0.2760 -0.0276 + 2760SOL HW1 8523 4.444 1.014 0.792 1.4857 -0.0733 1.4730 + 2760SOL HW2 8524 4.386 0.885 0.737 0.2516 1.4135 -0.7737 + 2761SOL OW 8525 4.246 1.852 0.304 -0.4416 0.3633 -0.1080 + 2761SOL HW1 8526 4.252 1.947 0.319 0.1039 -0.0054 2.3373 + 2761SOL HW2 8527 4.317 1.833 0.242 -0.7461 1.5890 -0.8531 + 2762SOL OW 8528 2.608 1.465 3.797 -0.0953 0.0267 0.2705 + 2762SOL HW1 8529 2.591 1.535 3.860 -0.3361 -0.2092 0.4697 + 2762SOL HW2 8530 2.528 1.460 3.745 -0.1929 -0.3015 0.4513 + 2763SOL OW 8531 4.445 3.165 0.428 0.5049 -0.3197 0.1210 + 2763SOL HW1 8532 4.430 3.095 0.491 -0.6059 -0.3860 -0.1963 + 2763SOL HW2 8533 4.369 3.223 0.438 1.3076 0.7266 0.2298 + 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-2.1212 0.5848 0.1734 + 2781SOL OW 8585 4.570 1.335 1.371 -0.1565 0.5945 0.4945 + 2781SOL HW1 8586 4.648 1.383 1.342 -0.2787 1.1651 1.1056 + 2781SOL HW2 8587 4.498 1.397 1.360 -0.1956 0.8516 2.0744 + 2782SOL OW 8588 1.012 3.219 4.217 -0.1727 -0.1798 0.0326 + 2782SOL HW1 8589 0.946 3.286 4.233 -0.3477 -0.0280 -1.2061 + 2782SOL HW2 8590 1.087 3.267 4.183 -0.7361 -0.7082 -2.0323 + 2783SOL OW 8591 4.431 1.577 1.309 0.1247 0.6478 0.5664 + 2783SOL HW1 8592 4.453 1.669 1.320 1.1464 0.5654 -0.6409 + 2783SOL HW2 8593 4.419 1.566 1.214 -0.0341 -0.4356 0.6990 + 2784SOL OW 8594 3.767 2.941 4.148 0.6700 -0.0946 -0.7808 + 2784SOL HW1 8595 3.781 2.887 4.070 2.2672 0.2860 -0.7705 + 2784SOL HW2 8596 3.788 3.030 4.120 0.9538 0.0893 -0.0044 + 2785SOL OW 8597 3.292 3.285 0.375 0.6429 -0.1741 1.0535 + 2785SOL HW1 8598 3.218 3.293 0.315 0.8361 -0.5659 0.7637 + 2785SOL HW2 8599 3.292 3.193 0.401 3.2419 -1.0544 -1.7999 + 2786SOL OW 8600 3.021 2.149 0.520 -0.0645 0.2087 0.4677 + 2786SOL HW1 8601 3.042 2.170 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3.010 1.636 -0.1433 -0.3924 0.3088 + 2792SOL HW1 8619 4.095 3.098 1.629 -0.3002 -0.1601 2.0648 + 2792SOL HW2 8620 3.973 3.015 1.592 0.3081 0.0546 -0.5098 + 2793SOL OW 8621 3.449 2.646 0.863 -0.5138 -0.0350 0.2544 + 2793SOL HW1 8622 3.372 2.672 0.914 0.6419 0.4358 1.8109 + 2793SOL HW2 8623 3.438 2.688 0.778 -1.2374 1.2556 0.9821 + 2794SOL OW 8624 3.726 2.459 2.127 -0.2741 0.0028 -0.4518 + 2794SOL HW1 8625 3.785 2.455 2.202 2.2010 0.7979 -2.2975 + 2794SOL HW2 8626 3.686 2.546 2.132 -1.7495 -0.7307 1.0906 + 2795SOL OW 8627 0.446 3.559 1.316 -0.4280 0.3370 -0.1570 + 2795SOL HW1 8628 0.414 3.648 1.329 0.2238 0.6411 -0.5950 + 2795SOL HW2 8629 0.481 3.534 1.402 -0.6115 0.5010 -0.0329 + 2796SOL OW 8630 0.337 3.702 0.256 -0.6064 -0.3849 0.2641 + 2796SOL HW1 8631 0.351 3.630 0.318 -0.9586 0.7922 1.7662 + 2796SOL HW2 8632 0.319 3.778 0.312 -3.0890 0.2794 -1.3403 + 2797SOL OW 8633 3.629 1.485 4.032 0.2805 -0.6179 0.3256 + 2797SOL HW1 8634 3.557 1.426 4.057 -0.7255 1.2571 1.9053 + 2797SOL HW2 8635 3.590 1.542 3.965 0.7771 -0.6664 -0.0035 + 2798SOL OW 8636 2.323 0.371 2.013 -0.1320 -0.0116 -0.2609 + 2798SOL HW1 8637 2.377 0.448 1.996 3.6303 -2.5981 -0.6264 + 2798SOL HW2 8638 2.302 0.377 2.107 0.1477 1.4218 -0.2818 + 2799SOL OW 8639 0.293 3.488 0.072 0.5705 -0.1289 -0.1518 + 2799SOL HW1 8640 0.313 3.572 0.114 0.8205 -0.5307 0.5512 + 2799SOL HW2 8641 0.307 3.504 -0.021 2.9309 -0.0208 0.1755 + 2800SOL OW 8642 3.768 2.436 0.465 0.5563 -0.1890 -0.3701 + 2800SOL HW1 8643 3.717 2.479 0.534 -1.0603 -1.3064 -0.8386 + 2800SOL HW2 8644 3.739 2.477 0.384 -0.4319 -1.5831 -0.7451 + 2801SOL OW 8645 3.882 3.601 0.230 -0.0219 0.7386 -0.2438 + 2801SOL HW1 8646 3.799 3.631 0.194 -0.2076 0.8033 0.2454 + 2801SOL HW2 8647 3.885 3.637 0.319 0.6506 0.9728 -0.3524 + 2802SOL OW 8648 4.329 2.320 1.098 -0.1264 -0.1385 -0.3278 + 2802SOL HW1 8649 4.305 2.285 1.184 0.9080 2.2371 1.0023 + 2802SOL HW2 8650 4.245 2.331 1.053 -0.7915 -0.2768 0.8462 + 2803SOL OW 8651 0.172 3.459 0.980 0.2061 0.3343 0.2314 + 2803SOL HW1 8652 0.168 3.551 1.005 1.3957 0.3093 0.5459 + 2803SOL HW2 8653 0.188 3.412 1.063 -1.2126 -0.2339 0.1976 + 2804SOL OW 8654 3.894 3.529 3.602 0.1910 -0.5346 -0.2996 + 2804SOL HW1 8655 3.863 3.585 3.531 -3.1192 -0.4345 1.1015 + 2804SOL HW2 8656 3.881 3.440 3.570 -1.8709 -0.4947 0.3510 + 2805SOL OW 8657 3.376 2.584 2.295 0.1117 0.4522 0.1689 + 2805SOL HW1 8658 3.328 2.503 2.312 -0.0090 0.9832 2.6050 + 2805SOL HW2 8659 3.430 2.596 2.373 0.0474 2.7719 -0.1086 + 2806SOL OW 8660 3.049 1.940 2.554 0.5295 -0.4493 -0.4623 + 2806SOL HW1 8661 3.143 1.954 2.570 1.0537 -1.6423 -2.3891 + 2806SOL HW2 8662 3.045 1.897 2.469 -1.7187 -1.3735 0.0758 + 2807SOL OW 8663 2.896 2.641 0.201 0.2837 0.1721 -0.2897 + 2807SOL HW1 8664 2.810 2.623 0.237 0.3458 0.2648 -0.0982 + 2807SOL HW2 8665 2.911 2.734 0.219 0.4526 0.1401 -0.2652 + 2808SOL OW 8666 3.079 1.466 0.302 -0.1595 0.4293 -0.3300 + 2808SOL HW1 8667 3.162 1.419 0.313 0.1773 0.8185 -1.1347 + 2808SOL HW2 8668 3.100 1.556 0.324 -0.0556 0.7655 -1.7060 + 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2.112 2.453 -0.6318 -0.7618 -0.0568 + 2899SOL HW1 8940 4.578 2.077 2.539 -0.8649 -0.6712 0.0473 + 2899SOL HW2 8941 4.493 2.048 2.417 -1.3997 -0.2648 0.3187 + 2900SOL OW 8942 3.425 1.803 3.221 -0.1025 0.7422 -0.1512 + 2900SOL HW1 8943 3.433 1.861 3.297 0.7437 0.2671 0.1328 + 2900SOL HW2 8944 3.496 1.829 3.163 -0.8651 1.2251 -0.8672 + 2901SOL OW 8945 3.818 2.501 4.253 0.8023 -0.0615 0.2536 + 2901SOL HW1 8946 3.824 2.446 4.175 1.4040 -0.0816 0.3132 + 2901SOL HW2 8947 3.754 2.456 4.309 -3.0344 2.2725 -2.1006 + 2902SOL OW 8948 3.911 1.309 3.350 0.0555 0.1654 -0.5437 + 2902SOL HW1 8949 3.915 1.242 3.417 0.3586 -0.6387 -1.3506 + 2902SOL HW2 8950 3.926 1.391 3.397 3.8561 -0.6902 -0.1061 + 2903SOL OW 8951 3.727 3.060 0.814 0.5307 -0.5279 -0.0396 + 2903SOL HW1 8952 3.755 3.139 0.768 2.2508 -0.2567 1.4179 + 2903SOL HW2 8953 3.715 2.995 0.745 1.3787 0.3507 -1.0346 + 2904SOL OW 8954 3.778 1.147 2.566 -0.3039 0.6655 -0.0836 + 2904SOL HW1 8955 3.713 1.197 2.517 -1.8203 -0.6063 0.6059 + 2904SOL HW2 8956 3.728 1.104 2.636 1.3047 -0.1520 0.5916 + 2905SOL OW 8957 0.495 2.065 2.765 -0.0657 0.3994 0.4488 + 2905SOL HW1 8958 0.417 2.028 2.724 1.3250 -3.4652 1.0663 + 2905SOL HW2 8959 0.495 2.030 2.854 3.3917 -1.3806 -0.1583 + 2906SOL OW 8960 4.313 2.589 2.636 -0.6171 -0.3139 -0.1408 + 2906SOL HW1 8961 4.404 2.559 2.642 -0.5135 0.4524 2.9925 + 2906SOL HW2 8962 4.262 2.517 2.675 -1.2275 -0.1714 -0.6769 + 2907SOL OW 8963 0.003 4.427 2.937 0.7494 0.3432 0.0041 + 2907SOL HW1 8964 -0.040 4.342 2.924 1.1211 0.2979 -0.9938 + 2907SOL HW2 8965 0.070 4.430 2.869 1.0002 1.2671 0.2919 + 2908SOL OW 8966 3.895 1.862 3.557 -0.0138 -0.4394 0.1731 + 2908SOL HW1 8967 3.987 1.843 3.536 -0.5821 -2.8592 -0.2738 + 2908SOL HW2 8968 3.894 1.869 3.653 0.9180 1.2353 0.0686 + 2909SOL OW 8969 3.375 4.208 2.866 -0.7407 0.0013 0.3744 + 2909SOL HW1 8970 3.362 4.159 2.785 -0.9271 1.7189 -0.6551 + 2909SOL HW2 8971 3.410 4.143 2.928 3.7056 -0.4119 -2.3431 + 2910SOL OW 8972 2.023 4.098 3.032 0.1983 0.2706 0.0160 + 2910SOL 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2916SOL OW 8990 3.732 2.664 2.700 -0.2506 -0.3487 -0.7438 + 2916SOL HW1 8991 3.766 2.752 2.691 2.1258 -1.2709 -0.9903 + 2916SOL HW2 8992 3.724 2.632 2.610 1.6370 -1.3860 -0.5637 + 2917SOL OW 8993 3.514 2.010 0.511 -0.7503 0.1380 -0.1110 + 2917SOL HW1 8994 3.588 2.071 0.500 -0.4066 -0.0464 1.1045 + 2917SOL HW2 8995 3.553 1.923 0.499 -0.8925 0.0774 -0.1278 + 2918SOL OW 8996 4.237 2.265 4.484 0.1790 -0.9270 -0.2327 + 2918SOL HW1 8997 4.175 2.323 4.439 -0.3622 1.1429 3.0370 + 2918SOL HW2 8998 4.191 2.182 4.493 -0.9187 -0.3599 -0.6220 + 2919SOL OW 8999 3.897 2.327 0.167 0.0184 0.6668 0.0745 + 2919SOL HW1 9000 3.810 2.321 0.207 -0.1487 0.6800 -0.2867 + 2919SOL HW2 9001 3.897 2.412 0.122 0.2416 0.6958 0.1274 + 2920SOL OW 9002 2.413 3.095 4.111 -0.2516 0.5365 0.5261 + 2920SOL HW1 9003 2.418 3.005 4.142 1.7330 -0.1064 -1.5244 + 2920SOL HW2 9004 2.504 3.123 4.104 -0.7666 1.9541 -0.9641 + 2921SOL OW 9005 3.802 3.918 0.304 -0.2600 -0.2956 -0.3823 + 2921SOL HW1 9006 3.859 3.984 0.345 -0.3740 -0.5509 0.1920 + 2921SOL HW2 9007 3.790 3.950 0.215 0.4973 -0.0552 -0.4038 + 2922SOL OW 9008 4.266 2.807 4.066 -0.3337 0.0851 0.1153 + 2922SOL HW1 9009 4.325 2.820 4.140 -0.4236 -0.1263 0.2223 + 2922SOL HW2 9010 4.215 2.729 4.088 -1.4420 0.9073 0.5479 + 2923SOL OW 9011 0.084 4.401 4.214 0.0935 0.0397 -0.3170 + 2923SOL HW1 9012 0.021 4.451 4.162 -0.0631 0.9199 0.7069 + 2923SOL HW2 9013 0.169 4.437 4.190 0.2709 -1.3956 -1.9766 + 2924SOL OW 9014 0.706 3.147 4.134 0.0648 -0.7702 -0.3865 + 2924SOL HW1 9015 0.768 3.089 4.177 2.0235 1.4576 -0.0869 + 2924SOL HW2 9016 0.716 3.231 4.180 -0.6321 0.5871 -2.6023 + 2925SOL OW 9017 3.111 2.970 3.305 -0.0279 0.7307 0.0872 + 2925SOL HW1 9018 3.109 3.058 3.343 1.0445 1.1736 -0.8720 + 2925SOL HW2 9019 3.077 2.913 3.375 -0.4224 1.8541 0.8226 + 2926SOL OW 9020 3.336 0.316 4.178 0.3652 0.4608 0.0661 + 2926SOL HW1 9021 3.307 0.225 4.185 -1.4599 0.9493 -0.8226 + 2926SOL HW2 9022 3.273 0.357 4.120 0.4326 2.6152 1.4525 + 2927SOL OW 9023 3.722 2.937 3.341 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3.667 4.116 -0.3052 -1.4352 -1.2100 + 2938SOL HW2 9058 4.110 3.648 4.263 1.4404 2.5097 -0.2470 + 2939SOL OW 9059 3.729 0.976 0.017 0.4652 -0.1159 0.5397 + 2939SOL HW1 9060 3.771 1.049 0.063 0.5252 -0.7503 1.4902 + 2939SOL HW2 9061 3.751 0.899 0.069 -1.0338 -0.5884 0.4852 + 2940SOL OW 9062 0.983 3.939 2.112 0.0351 -0.4554 0.1246 + 2940SOL HW1 9063 0.997 4.026 2.075 0.1002 -0.5531 -0.0820 + 2940SOL HW2 9064 0.928 3.954 2.189 -1.9772 -0.4871 -1.2669 + 2941SOL OW 9065 4.294 0.948 4.045 -0.1882 0.3795 0.7913 + 2941SOL HW1 9066 4.346 0.923 4.122 -0.6324 1.1782 1.3545 + 2941SOL HW2 9067 4.351 1.008 3.996 -0.1472 0.3579 0.8127 + 2942SOL OW 9068 4.109 2.400 0.347 0.1522 -0.4973 -0.3664 + 2942SOL HW1 9069 4.071 2.385 0.433 -0.3029 0.5545 -0.3769 + 2942SOL HW2 9070 4.057 2.345 0.288 -0.6977 0.1412 -0.2254 + 2943SOL OW 9071 3.308 1.978 1.029 0.3309 0.8735 -0.8288 + 2943SOL HW1 9072 3.345 2.023 1.104 -0.0546 -1.2238 0.6705 + 2943SOL HW2 9073 3.383 1.958 0.973 0.9538 0.2192 0.2328 + 2944SOL OW 9074 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HW2 9091 3.806 0.843 4.209 0.5991 -1.1973 -0.4317 + 2950SOL OW 9092 3.302 4.310 3.315 0.1382 1.0274 -0.3495 + 2950SOL HW1 9093 3.296 4.326 3.409 1.3676 -0.3129 -0.0259 + 2950SOL HW2 9094 3.225 4.353 3.278 -2.0271 -1.0116 1.6120 + 2951SOL OW 9095 3.690 0.903 0.381 0.2201 0.7300 0.1049 + 2951SOL HW1 9096 3.616 0.912 0.321 0.6844 0.0842 -0.5824 + 2951SOL HW2 9097 3.675 0.819 0.426 0.6692 0.4544 -0.2459 + 2952SOL OW 9098 2.962 3.223 3.393 0.2645 0.0628 0.0995 + 2952SOL HW1 9099 3.014 3.271 3.328 -0.6766 1.1309 0.1228 + 2952SOL HW2 9100 3.004 3.242 3.477 1.6404 -1.5283 -0.1981 + 2953SOL OW 9101 4.079 3.072 3.693 0.2106 -0.0659 0.4742 + 2953SOL HW1 9102 3.991 3.043 3.669 0.7708 -1.0519 -0.3943 + 2953SOL HW2 9103 4.113 3.002 3.749 1.4986 -1.0245 -1.4760 + 2954SOL OW 9104 2.418 1.081 4.282 -0.2582 -0.6155 0.1990 + 2954SOL HW1 9105 2.465 1.159 4.255 -1.4893 0.4647 1.0578 + 2954SOL HW2 9106 2.328 1.095 4.252 -0.3568 -1.9958 -0.2019 + 2955SOL OW 9107 3.729 3.088 3.109 0.0075 0.0499 0.7156 + 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OW 9344 3.860 1.368 2.367 0.1758 -0.3081 0.2310 + 3034SOL HW1 9345 3.906 1.310 2.306 1.2314 0.1582 0.5795 + 3034SOL HW2 9346 3.892 1.344 2.453 0.5365 0.7133 0.3886 + 3035SOL OW 9347 3.265 3.911 2.848 0.5196 -0.3650 -0.3788 + 3035SOL HW1 9348 3.187 3.855 2.839 -0.5768 0.9346 0.8640 + 3035SOL HW2 9349 3.280 3.916 2.943 0.7370 1.2714 -0.4917 + 3036SOL OW 9350 4.442 3.801 1.613 -0.0481 0.2403 -0.4046 + 3036SOL HW1 9351 4.517 3.741 1.604 -0.5494 -0.1490 -2.2453 + 3036SOL HW2 9352 4.480 3.884 1.641 1.3946 0.7326 -3.6665 + 3037SOL OW 9353 3.728 4.397 3.429 -0.1637 -0.4200 0.6256 + 3037SOL HW1 9354 3.688 4.310 3.426 3.2180 -1.9902 -1.2059 + 3037SOL HW2 9355 3.670 4.452 3.376 -1.8956 -1.7062 1.1325 + 3038SOL OW 9356 3.484 1.224 4.093 0.4235 0.4156 0.0762 + 3038SOL HW1 9357 3.449 1.181 4.171 0.5384 -1.0379 -0.6570 + 3038SOL HW2 9358 3.444 1.178 4.020 1.0446 1.1414 -0.7348 + 3039SOL OW 9359 4.070 3.736 3.071 0.1330 -0.4625 0.0187 + 3039SOL HW1 9360 4.034 3.651 3.046 -0.5216 -0.5580 1.2640 + 3039SOL HW2 9361 4.040 3.796 3.002 0.2998 -1.1726 -0.6698 + 3040SOL OW 9362 0.030 0.150 3.794 -0.0985 0.0327 0.2045 + 3040SOL HW1 9363 0.092 0.118 3.727 -1.2556 -2.4423 0.2771 + 3040SOL HW2 9364 0.065 0.236 3.819 1.3538 0.2260 -2.2858 + 3041SOL OW 9365 0.375 4.153 1.099 0.4165 0.0065 0.0560 + 3041SOL HW1 9366 0.319 4.219 1.059 -1.2607 -1.3676 0.0801 + 3041SOL HW2 9367 0.324 4.120 1.173 1.8700 -0.2382 0.9600 + 3042SOL OW 9368 0.945 3.511 2.131 -0.0211 0.5935 0.0355 + 3042SOL HW1 9369 0.890 3.438 2.161 0.4642 -0.2956 -1.1938 + 3042SOL HW2 9370 0.929 3.581 2.194 -2.5067 0.3101 -0.2254 + 3043SOL OW 9371 3.595 4.541 3.256 -0.0215 -0.0488 -0.0200 + 3043SOL HW1 9372 3.606 4.602 3.329 -0.2842 -0.9005 0.7457 + 3043SOL HW2 9373 3.527 4.581 3.202 0.3590 0.7213 0.0563 + 3044SOL OW 9374 4.141 0.413 3.792 0.0588 -0.6857 0.1128 + 3044SOL HW1 9375 4.133 0.331 3.839 0.8499 -0.0329 1.3866 + 3044SOL HW2 9376 4.082 0.473 3.838 1.2927 0.1229 0.6393 + 3045SOL OW 9377 0.119 4.022 2.247 -0.2404 0.4488 -0.0684 + 3045SOL HW1 9378 0.207 3.985 2.253 -1.5003 -2.7973 -0.1939 + 3045SOL HW2 9379 0.120 4.073 2.166 1.0241 -1.1253 -1.0903 + 3046SOL OW 9380 0.453 4.569 1.937 -0.5008 -0.0914 0.1402 + 3046SOL HW1 9381 0.417 4.624 2.007 -1.0699 0.4342 -0.5561 + 3046SOL HW2 9382 0.459 4.627 1.862 2.1587 -0.0600 0.3062 + 3047SOL OW 9383 2.719 0.077 3.497 0.7258 -0.4345 0.1360 + 3047SOL HW1 9384 2.700 0.023 3.574 -2.4162 0.2932 -0.0528 + 3047SOL HW2 9385 2.705 0.167 3.528 -0.0709 -0.1099 -1.1342 + 3048SOL OW 9386 4.023 1.419 3.629 0.2908 -0.0022 -0.1785 + 3048SOL HW1 9387 4.024 1.326 3.652 0.2621 0.2095 0.6721 + 3048SOL HW2 9388 3.934 1.448 3.648 0.9370 0.7529 1.7898 + 3049SOL OW 9389 3.464 2.389 4.135 -0.2498 0.5547 -0.7225 + 3049SOL HW1 9390 3.426 2.400 4.222 0.6215 -0.4711 -0.1980 + 3049SOL HW2 9391 3.521 2.466 4.123 -0.7755 0.9616 -0.6075 + 3050SOL OW 9392 4.067 0.470 1.898 0.8630 0.1587 0.1656 + 3050SOL HW1 9393 4.034 0.560 1.895 -0.2770 -0.2512 -0.1629 + 3050SOL HW2 9394 4.071 0.442 1.807 1.9235 0.1220 0.2217 + 3051SOL OW 9395 3.198 2.877 2.602 0.0339 0.5947 0.3448 + 3051SOL HW1 9396 3.211 2.855 2.695 0.3524 1.2125 0.4439 + 3051SOL HW2 9397 3.151 2.801 2.567 -0.6020 0.6116 1.1421 + 3052SOL OW 9398 2.542 3.825 3.190 0.5254 -0.5286 0.2447 + 3052SOL HW1 9399 2.526 3.851 3.100 0.7630 -1.8962 -0.2076 + 3052SOL HW2 9400 2.515 3.900 3.242 0.4445 0.2908 -0.9667 + 3053SOL OW 9401 3.615 1.762 3.595 0.2010 0.0484 0.0028 + 3053SOL HW1 9402 3.704 1.762 3.561 -0.1102 0.4175 -0.8535 + 3053SOL HW2 9403 3.571 1.832 3.546 -1.2793 -1.9032 -1.5399 + 3054SOL OW 9404 4.328 0.145 3.801 0.5132 0.2106 0.2418 + 3054SOL HW1 9405 4.398 0.203 3.771 0.6873 -0.0653 0.1226 + 3054SOL HW2 9406 4.365 0.057 3.797 0.1901 0.0730 0.2644 + 3055SOL OW 9407 4.145 0.739 3.955 0.5951 -0.1913 -0.7802 + 3055SOL HW1 9408 4.102 0.717 4.038 0.0538 -1.5319 -1.3923 + 3055SOL HW2 9409 4.216 0.798 3.980 0.1058 -0.1460 0.5757 + 3056SOL OW 9410 3.884 4.029 3.972 0.4051 -0.5780 0.0697 + 3056SOL HW1 9411 3.899 3.981 4.053 1.6516 -1.2789 -0.5687 + 3056SOL HW2 9412 3.949 3.994 3.911 -0.4593 0.0183 -1.1985 + 3057SOL OW 9413 3.175 3.511 0.481 -0.0601 0.0964 -0.3807 + 3057SOL HW1 9414 3.224 3.433 0.455 -1.2534 -1.2458 1.2123 + 3057SOL HW2 9415 3.240 3.568 0.522 -0.0537 -2.5300 3.5897 + 3058SOL OW 9416 0.216 4.378 3.604 0.0848 -0.4787 0.2528 + 3058SOL HW1 9417 0.165 4.458 3.617 1.7938 0.5374 0.8687 + 3058SOL HW2 9418 0.266 4.395 3.524 -0.0257 -1.1867 0.0356 + 3059SOL OW 9419 3.817 0.696 4.472 -0.2182 0.0484 -0.1246 + 3059SOL HW1 9420 3.793 0.779 4.432 -1.5368 -0.3300 -0.1570 + 3059SOL HW2 9421 3.900 0.713 4.516 0.2416 0.9892 -1.3341 + 3060SOL OW 9422 0.636 4.445 3.088 -1.0282 0.0747 -0.2630 + 3060SOL HW1 9423 0.607 4.372 3.033 -1.5912 -0.1280 0.2944 + 3060SOL HW2 9424 0.732 4.444 3.081 -1.0681 -0.3068 -0.7803 + 3061SOL OW 9425 0.427 4.341 4.389 -0.1597 -0.5947 0.1144 + 3061SOL HW1 9426 0.432 4.258 4.435 -0.7654 0.7092 2.6323 + 3061SOL HW2 9427 0.503 4.391 4.419 -0.4259 0.2042 -0.4964 + 3062SOL OW 9428 3.994 3.912 3.757 0.2224 0.2090 -0.3806 + 3062SOL HW1 9429 4.003 3.943 3.667 0.9040 0.0441 -0.3705 + 3062SOL HW2 9430 4.047 3.832 3.761 1.3247 0.9501 0.5226 + 3063SOL OW 9431 0.047 3.634 4.177 0.2247 0.0843 0.0641 + 3063SOL HW1 9432 0.087 3.596 4.099 -2.0623 -0.0036 -1.1019 + 3063SOL HW2 9433 0.007 3.716 4.146 0.3101 0.6393 1.3896 + 3064SOL OW 9434 0.518 3.702 4.407 -0.4202 -0.3670 0.0088 + 3064SOL HW1 9435 0.425 3.720 4.421 -0.4590 -0.1786 -0.4763 + 3064SOL HW2 9436 0.560 3.730 4.488 -0.6841 0.3544 -0.0999 + 3065SOL OW 9437 4.307 3.849 3.146 1.0019 -0.1804 0.7414 + 3065SOL HW1 9438 4.214 3.830 3.132 1.4117 -0.8453 -1.2873 + 3065SOL HW2 9439 4.334 3.788 3.214 -0.3330 0.8858 2.2577 + 3066SOL OW 9440 3.948 4.123 0.413 -0.1402 -0.1473 0.2936 + 3066SOL HW1 9441 4.006 4.174 0.356 0.9053 -0.9326 0.6301 + 3066SOL HW2 9442 3.870 4.177 0.423 0.5405 0.9408 -0.1614 + 3067SOL OW 9443 0.024 4.205 0.612 -0.4356 -0.5174 -0.4975 + 3067SOL HW1 9444 0.102 4.164 0.649 -0.1992 -0.8071 -1.3193 + 3067SOL HW2 9445 0.030 4.188 0.518 -1.9496 -1.3137 -0.4587 + 3068SOL OW 9446 2.884 4.246 0.834 0.6542 0.0771 -0.3837 + 3068SOL HW1 9447 2.862 4.154 0.818 2.7549 0.1003 -3.9047 + 3068SOL HW2 9448 2.834 4.269 0.912 -0.5220 -3.8260 0.1295 + 3069SOL OW 9449 0.197 3.211 3.753 -0.0125 -0.4801 0.2804 + 3069SOL HW1 9450 0.165 3.281 3.696 -0.8387 -1.2122 -0.1668 + 3069SOL HW2 9451 0.258 3.161 3.698 0.3842 -0.2682 0.5225 + 3070SOL OW 9452 3.932 4.506 3.998 -0.6576 0.1946 0.9421 + 3070SOL HW1 9453 3.852 4.543 4.035 -0.6298 1.1420 0.0476 + 3070SOL HW2 9454 3.902 4.433 3.943 -0.8152 -0.1703 1.5060 + 3071SOL OW 9455 2.541 2.744 3.567 0.8749 -0.1585 0.0995 + 3071SOL HW1 9456 2.546 2.650 3.583 0.4872 -0.0993 0.5832 + 3071SOL HW2 9457 2.607 2.782 3.625 0.2701 -0.0417 0.7181 + 3072SOL OW 9458 4.226 3.177 2.838 -0.6410 -0.2926 -0.4330 + 3072SOL HW1 9459 4.134 3.199 2.826 -0.4618 -0.3324 -1.8989 + 3072SOL HW2 9460 4.273 3.236 2.779 0.2553 -0.4294 0.1363 + 3073SOL OW 9461 3.639 4.250 4.240 -0.6671 0.8092 -0.0771 + 3073SOL HW1 9462 3.620 4.156 4.242 0.6416 0.5537 1.3709 + 3073SOL HW2 9463 3.554 4.291 4.223 -1.2687 -0.6154 -0.6326 + 3074SOL OW 9464 0.424 3.422 4.057 -0.0667 -0.2568 -0.0882 + 3074SOL HW1 9465 0.493 3.386 4.001 -3.1842 -0.5238 -3.9811 + 3074SOL HW2 9466 0.452 3.512 4.076 2.0518 -0.8557 -0.2995 + 3075SOL OW 9467 0.188 0.078 3.587 -0.0824 -0.4642 -0.6687 + 3075SOL HW1 9468 0.284 0.073 3.590 -0.0228 -0.3717 -1.8181 + 3075SOL HW2 9469 0.168 0.074 3.493 -1.1950 -0.3222 -0.4381 + 3076SOL OW 9470 0.327 4.433 3.360 0.2878 -0.0334 0.0150 + 3076SOL HW1 9471 0.247 4.411 3.312 -0.1348 -0.5184 0.9306 + 3076SOL HW2 9472 0.342 4.525 3.339 -1.6886 0.6562 1.4661 + 3077CL CL 9473 1.227 1.871 2.756 0.0210 -0.1631 -0.3716 + 4.57054 4.57054 4.57054 diff --git a/tests/benchmark_mol/conf2.gro b/tests/benchmark_mol/conf2.gro new file mode 100644 index 00000000..2f667053 --- /dev/null +++ b/tests/benchmark_mol/conf2.gro @@ -0,0 +1,9476 @@ +TC5B in water + 9473 + 1ASN N 1 1.120 2.777 1.604 -0.6201 0.2837 0.1286 + 1ASN H1 2 1.019 2.783 1.601 -0.5687 1.3644 0.5561 + 1ASN H2 3 1.153 2.821 1.689 1.0401 0.0871 -0.3980 + 1ASN H3 4 1.161 2.838 1.535 1.5769 1.9049 2.8145 + 1ASN CA 5 1.168 2.638 1.579 0.2191 -0.0103 0.2400 + 1ASN HA 6 1.125 2.593 1.668 -1.8332 -1.8518 -1.6038 + 1ASN CB 7 1.106 2.584 1.452 0.2401 0.2985 0.6630 + 1ASN HB1 8 1.159 2.612 1.361 -0.9504 1.6209 0.3733 + 1ASN HB2 9 0.999 2.603 1.451 -0.2925 -2.3867 -2.0511 + 1ASN CG 10 1.113 2.433 1.472 0.0870 0.4633 0.9903 + 1ASN OD1 11 1.042 2.370 1.550 0.1301 -0.3259 0.2855 + 1ASN ND2 12 1.205 2.366 1.401 0.4309 0.6028 -0.7961 + 1ASN HD21 13 1.272 2.414 1.342 1.2710 -1.2210 -1.3453 + 1ASN HD22 14 1.222 2.269 1.424 5.5803 1.7282 0.7256 + 1ASN C 15 1.318 2.626 1.577 0.3732 -0.4514 -0.9065 + 1ASN O 16 1.362 2.526 1.628 0.5213 -0.7825 0.1721 + 2LEU N 17 1.388 2.728 1.523 -0.3547 -0.1980 -0.5603 + 2LEU H 18 1.345 2.810 1.483 0.6576 0.1328 -1.0069 + 2LEU CA 19 1.533 2.725 1.497 -0.4584 -0.3686 1.2633 + 2LEU HA 20 1.556 2.636 1.438 0.7515 2.6616 -3.0643 + 2LEU CB 21 1.566 2.829 1.389 -0.0831 0.3878 0.2438 + 2LEU HB1 22 1.487 2.817 1.315 2.2682 2.4597 -2.7386 + 2LEU HB2 23 1.659 2.802 1.340 -0.2791 -1.3193 0.7917 + 2LEU CG 24 1.568 2.974 1.437 0.3395 0.1510 -0.9432 + 2LEU HG 25 1.486 2.998 1.505 1.2657 1.2880 -0.1959 + 2LEU CD1 26 1.692 3.007 1.524 0.1025 0.2489 0.0084 + 2LEU HD11 27 1.668 2.984 1.628 0.1905 -0.2929 -0.0880 + 2LEU HD12 28 1.783 2.961 1.486 -0.3061 0.8661 -1.7743 + 2LEU HD13 29 1.707 3.114 1.516 -0.5369 0.3690 0.3310 + 2LEU CD2 30 1.569 3.074 1.323 -0.7748 -0.7214 0.3664 + 2LEU HD21 31 1.549 3.181 1.333 -1.9083 -0.7859 -1.0137 + 2LEU HD22 32 1.669 3.075 1.277 0.2388 2.3545 2.4601 + 2LEU HD23 33 1.493 3.032 1.257 -1.3688 -1.5016 1.5433 + 2LEU C 34 1.624 2.724 1.623 0.3777 -1.1878 -0.4136 + 2LEU O 35 1.742 2.689 1.611 0.6090 -0.2264 0.6847 + 3TYR N 36 1.575 2.761 1.739 -0.5983 -0.1989 -0.0916 + 3TYR H 37 1.482 2.801 1.745 -0.9165 -0.5517 -2.1884 + 3TYR CA 38 1.652 2.746 1.862 -0.6920 -0.1044 0.2664 + 3TYR HA 39 1.760 2.760 1.848 -0.9632 3.6825 1.3711 + 3TYR CB 40 1.615 2.858 1.960 -0.0739 -0.0484 0.4927 + 3TYR HB1 41 1.507 2.871 1.964 -0.5875 -2.7078 -2.6063 + 3TYR HB2 42 1.648 2.955 1.924 1.0948 -0.6156 -0.0188 + 3TYR CG 43 1.661 2.837 2.109 0.3788 0.6466 -0.6075 + 3TYR CD1 44 1.572 2.778 2.199 -0.0254 -0.6990 0.0749 + 3TYR HD1 45 1.488 2.723 2.160 -0.0130 0.9177 -2.3354 + 3TYR CE1 46 1.603 2.769 2.335 0.1504 0.4692 0.3918 + 3TYR HE1 47 1.533 2.729 2.408 0.6915 -0.6905 0.2730 + 3TYR CZ 48 1.735 2.816 2.379 0.2912 0.4293 0.6536 + 3TYR OH 49 1.767 2.801 2.507 -0.0234 -0.3806 0.1300 + 3TYR HH 50 1.843 2.853 2.533 1.7187 -1.3700 -2.7034 + 3TYR CE2 51 1.825 2.871 2.288 0.1244 0.0060 0.3138 + 3TYR HE2 52 1.924 2.903 2.317 -0.2599 1.4465 0.0487 + 3TYR CD2 53 1.782 2.885 2.156 -0.2822 0.0324 -0.0376 + 3TYR HD2 54 1.850 2.928 2.083 0.4881 -0.8467 0.1386 + 3TYR C 55 1.626 2.606 1.915 -0.0869 -0.3847 0.3314 + 3TYR O 56 1.718 2.542 1.967 0.1773 -1.0095 -0.0412 + 4ILE N 57 1.508 2.551 1.894 -0.1192 -0.5846 0.4933 + 4ILE H 58 1.444 2.599 1.832 0.3982 0.2361 0.5875 + 4ILE CA 59 1.495 2.410 1.917 -0.0087 0.0216 -0.2539 + 4ILE HA 60 1.535 2.406 2.019 2.6183 0.1701 -1.2297 + 4ILE CB 61 1.348 2.362 1.920 0.6304 0.1871 -0.6147 + 4ILE HB 62 1.298 2.414 1.839 -0.0461 -0.3534 -0.5472 + 4ILE CG2 63 1.331 2.206 1.893 -0.1702 -0.7206 0.0810 + 4ILE HG21 64 1.227 2.181 1.914 -0.5506 1.5689 1.0655 + 4ILE HG22 65 1.363 2.184 1.791 0.9725 0.1914 0.2305 + 4ILE HG23 66 1.394 2.150 1.961 1.2334 -1.2055 -1.6002 + 4ILE CG1 67 1.262 2.409 2.038 -0.3530 0.3890 -0.6077 + 4ILE HG11 68 1.161 2.370 2.024 -1.4941 3.3117 -0.8927 + 4ILE HG12 69 1.257 2.518 2.044 -0.3100 0.3419 0.3131 + 4ILE CD 70 1.319 2.363 2.172 0.3303 -0.2073 -0.6480 + 4ILE HD1 71 1.262 2.398 2.258 -0.8631 -1.2498 -1.0033 + 4ILE HD2 72 1.337 2.255 2.169 0.1797 -0.2169 -1.3469 + 4ILE HD3 73 1.415 2.415 2.180 -1.2155 2.3935 1.5835 + 4ILE C 74 1.590 2.326 1.829 -0.5824 0.4488 -0.1795 + 4ILE O 75 1.663 2.237 1.877 -0.1599 0.6574 0.2925 + 5GLN N 76 1.600 2.363 1.702 -0.3124 -0.1908 -0.2418 + 5GLN H 77 1.539 2.425 1.650 0.8470 0.8208 -0.4124 + 5GLN CA 78 1.685 2.288 1.610 -0.6444 0.0563 -0.9613 + 5GLN HA 79 1.663 2.181 1.614 0.4796 -0.1668 -0.4660 + 5GLN CB 80 1.645 2.336 1.471 0.3501 -0.7326 0.4093 + 5GLN HB1 81 1.673 2.441 1.461 1.1812 -1.0109 -0.2115 + 5GLN HB2 82 1.538 2.328 1.454 0.3959 -1.2630 0.3827 + 5GLN CG 83 1.711 2.260 1.356 0.1198 0.3377 -0.1474 + 5GLN HG1 84 1.818 2.276 1.365 0.0561 0.3050 0.7126 + 5GLN HG2 85 1.685 2.291 1.255 0.9372 0.3581 -0.3508 + 5GLN CD 86 1.699 2.104 1.367 0.3217 -0.2519 0.4393 + 5GLN OE1 87 1.591 2.053 1.390 0.2138 -0.2487 0.6958 + 5GLN NE2 88 1.809 2.026 1.363 0.0863 -0.1630 -0.4786 + 5GLN HE21 89 1.901 2.067 1.370 0.1764 -0.2407 -1.1561 + 5GLN HE22 90 1.798 1.926 1.362 0.0815 -0.1840 1.4526 + 5GLN C 91 1.835 2.305 1.637 0.2930 0.0894 -0.9199 + 5GLN O 92 1.916 2.208 1.605 -0.2397 -0.2381 -0.4353 + 6TRP N 93 1.880 2.420 1.686 -0.4164 0.3746 -0.0131 + 6TRP H 94 1.819 2.500 1.672 -2.1980 -0.7648 1.0687 + 6TRP CA 95 2.009 2.439 1.744 -0.1222 0.0715 0.3007 + 6TRP HA 96 2.082 2.411 1.668 -2.5750 0.9523 -2.4293 + 6TRP CB 97 2.033 2.587 1.767 -0.5089 0.0182 -0.0627 + 6TRP HB1 98 1.948 2.627 1.822 -0.3755 -0.9798 0.8996 + 6TRP HB2 99 2.029 2.631 1.668 -0.4630 -0.8204 -0.4439 + 6TRP CG 100 2.162 2.624 1.835 -0.5185 0.1998 -0.8424 + 6TRP CD1 101 2.268 2.661 1.770 -0.3338 -0.9326 0.2487 + 6TRP HD1 102 2.270 2.666 1.662 -1.0560 -0.5838 0.2477 + 6TRP NE1 103 2.366 2.691 1.855 0.5288 -0.5728 0.7138 + 6TRP HE1 104 2.458 2.727 1.834 0.6815 -0.8900 0.8268 + 6TRP CE2 105 2.326 2.674 1.988 -0.1355 -1.0867 0.0959 + 6TRP CZ2 106 2.390 2.681 2.110 -0.0223 -0.0772 0.0068 + 6TRP HZ2 107 2.493 2.711 2.118 0.0169 0.5503 -2.4993 + 6TRP CH2 108 2.319 2.650 2.227 0.4484 -0.7287 -0.4951 + 6TRP HH2 109 2.360 2.667 2.326 0.1779 -0.4456 -0.4327 + 6TRP CZ3 110 2.182 2.624 2.221 -0.1543 0.1269 -0.3014 + 6TRP HZ3 111 2.121 2.619 2.310 1.9741 2.1015 1.3504 + 6TRP CE3 112 2.119 2.607 2.098 -0.5257 0.1883 0.1247 + 6TRP HE3 113 2.017 2.571 2.101 -0.3672 -0.5102 -2.0950 + 6TRP CD2 114 2.190 2.629 1.979 0.5470 -0.2996 0.3315 + 6TRP C 115 2.037 2.352 1.872 0.4239 0.0987 0.3560 + 6TRP O 116 2.139 2.286 1.894 -0.1175 0.0325 0.2237 + 7LEU N 117 1.930 2.342 1.955 0.1692 -0.0661 0.7264 + 7LEU H 118 1.850 2.400 1.935 -0.5864 -1.2632 0.2346 + 7LEU CA 119 1.930 2.279 2.083 0.4129 -0.5378 0.3986 + 7LEU HA 120 2.021 2.311 2.135 -0.6794 0.2514 1.8485 + 7LEU CB 121 1.811 2.322 2.172 -0.0899 -0.7174 0.0627 + 7LEU HB1 122 1.720 2.301 2.117 2.4795 -2.4881 -3.7439 + 7LEU HB2 123 1.815 2.430 2.183 -0.6381 -0.8720 2.1092 + 7LEU CG 124 1.814 2.256 2.310 0.8375 -0.4696 -0.3050 + 7LEU HG 125 1.799 2.150 2.290 -1.8601 0.0495 -1.3169 + 7LEU CD1 126 1.949 2.296 2.381 -0.3362 0.0231 0.1938 + 7LEU HD11 127 1.936 2.270 2.486 -0.2536 1.9859 0.6999 + 7LEU HD12 128 2.035 2.239 2.345 -0.7957 0.2220 -1.2639 + 7LEU HD13 129 1.966 2.403 2.376 -1.2501 0.0964 -2.6074 + 7LEU CD2 130 1.705 2.313 2.399 -0.7971 -0.1801 1.1401 + 7LEU HD21 131 1.680 2.238 2.474 1.7397 -2.3053 -0.0745 + 7LEU HD22 132 1.736 2.407 2.446 -0.5319 -0.5761 1.7714 + 7LEU HD23 133 1.611 2.333 2.348 -0.0264 1.4982 0.3352 + 7LEU C 134 1.929 2.126 2.065 0.0865 -0.0733 -0.4135 + 7LEU O 135 1.999 2.059 2.141 0.2676 0.4981 -0.0511 + 8LYS N 136 1.853 2.070 1.968 -0.3590 0.0820 -0.3972 + 8LYS H 137 1.798 2.123 1.902 -0.6837 -0.8351 -0.8675 + 8LYS CA 138 1.851 1.922 1.957 0.7452 -0.4942 -0.6778 + 8LYS HA 139 1.878 1.882 2.055 1.5856 -1.1442 -1.1693 + 8LYS CB 140 1.708 1.867 1.922 -0.0585 0.2158 1.0440 + 8LYS HB1 141 1.643 1.915 1.995 -1.3352 -1.0382 0.7678 + 8LYS HB2 142 1.701 1.758 1.928 0.7025 0.0779 -0.5538 + 8LYS CG 143 1.661 1.906 1.780 0.6693 0.2761 0.0887 + 8LYS HG1 144 1.720 1.841 1.716 -1.7366 -0.0427 -1.8438 + 8LYS HG2 145 1.684 2.009 1.753 0.8282 0.3494 0.5022 + 8LYS CD 146 1.505 1.871 1.767 0.5497 -0.0215 -0.5448 + 8LYS HD1 147 1.459 1.936 1.842 3.3239 -1.0650 2.1811 + 8LYS HD2 148 1.471 1.771 1.794 -0.1828 -0.4615 -2.9850 + 8LYS CE 149 1.447 1.922 1.635 -0.6762 0.1803 -0.0892 + 8LYS HE1 150 1.486 2.024 1.633 -1.4558 0.4717 -0.4840 + 8LYS HE2 151 1.338 1.925 1.645 -0.8055 -3.4677 0.0929 + 8LYS NZ 152 1.482 1.830 1.526 -0.3981 -0.3640 0.1966 + 8LYS HZ1 153 1.431 1.743 1.522 -3.1644 1.2249 -0.4184 + 8LYS HZ2 154 1.474 1.871 1.434 -2.1265 -1.2564 -0.0662 + 8LYS HZ3 155 1.580 1.807 1.533 -0.8783 -3.2573 -1.7800 + 8LYS C 156 1.953 1.861 1.866 -0.2009 0.4899 -0.0239 + 8LYS O 157 1.990 1.749 1.878 0.1722 0.3986 -0.2709 + 9ASP N 158 2.011 1.950 1.787 0.4096 0.2529 -0.2241 + 9ASP H 159 1.988 2.048 1.801 1.4209 0.5447 -0.5870 + 9ASP CA 160 2.148 1.927 1.734 -0.1794 -1.0096 0.2157 + 9ASP HA 161 2.142 1.831 1.683 1.2673 -1.5277 0.9765 + 9ASP CB 162 2.196 2.037 1.636 0.7112 0.2942 -0.1027 + 9ASP HB1 163 2.194 2.134 1.687 -0.3998 0.9822 -1.3976 + 9ASP HB2 164 2.117 2.042 1.561 0.4408 0.5053 0.1907 + 9ASP CG 165 2.329 2.005 1.563 0.1553 0.4248 -0.4755 + 9ASP OD1 166 2.340 1.904 1.494 -0.2231 -0.3584 -0.4000 + 9ASP OD2 167 2.430 2.084 1.578 0.4167 0.5027 0.2556 + 9ASP C 168 2.248 1.905 1.853 0.1030 -0.0218 -0.3261 + 9ASP O 169 2.336 1.819 1.851 -0.2910 -0.2499 0.3530 + 10GLY N 170 2.224 1.971 1.965 0.6762 -0.0136 0.1242 + 10GLY H 171 2.141 2.029 1.959 0.4168 -0.5533 -1.7616 + 10GLY CA 172 2.290 1.956 2.095 0.3911 -1.2923 0.2538 + 10GLY HA1 173 2.381 1.897 2.082 0.3838 -1.3285 0.3647 + 10GLY HA2 174 2.221 1.895 2.155 1.7462 -1.6329 1.4964 + 10GLY C 175 2.323 2.090 2.160 0.2386 0.4802 -0.0372 + 10GLY O 176 2.349 2.086 2.276 -0.1291 -0.4966 0.7450 + 11GLY N 177 2.314 2.208 2.095 0.0311 0.4190 0.2879 + 11GLY H 178 2.294 2.207 1.996 0.1502 -1.9031 0.2700 + 11GLY CA 179 2.311 2.339 2.163 -0.0460 -0.2737 -0.5169 + 11GLY HA1 180 2.215 2.345 2.215 0.5228 -1.9372 0.7928 + 11GLY HA2 181 2.309 2.410 2.081 1.3160 -1.3023 -1.4502 + 11GLY C 182 2.433 2.366 2.256 -0.6781 0.3759 -0.1285 + 11GLY O 183 2.539 2.397 2.208 0.1800 -0.1511 0.4126 + 12PRO N 184 2.423 2.348 2.389 -0.3681 -0.7382 -0.2867 + 12PRO CD 185 2.299 2.354 2.471 -0.6170 -0.1911 0.7016 + 12PRO HD1 186 2.251 2.256 2.471 -0.5290 -0.2608 2.6161 + 12PRO HD2 187 2.231 2.432 2.438 0.0872 0.7904 1.5149 + 12PRO CG 188 2.345 2.383 2.614 -0.8579 0.1785 -0.3151 + 12PRO HG1 189 2.279 2.357 2.697 0.2793 2.0070 1.1854 + 12PRO HG2 190 2.362 2.490 2.617 2.8110 -0.3436 -0.5275 + 12PRO CB 191 2.481 2.327 2.614 1.0649 0.0451 0.1426 + 12PRO HB1 192 2.466 2.219 2.614 -0.5813 0.2590 0.8924 + 12PRO HB2 193 2.543 2.366 2.694 0.2829 1.5049 0.0516 + 12PRO CA 194 2.542 2.356 2.476 0.6617 0.1966 -0.8277 + 12PRO HA 195 2.578 2.459 2.478 0.6385 0.2381 -2.0204 + 12PRO C 196 2.656 2.261 2.435 -0.3712 0.6488 0.3163 + 12PRO O 197 2.775 2.299 2.437 -0.1758 0.1537 0.4817 + 13SER N 198 2.623 2.139 2.393 -0.0950 0.3053 -0.2375 + 13SER H 199 2.528 2.105 2.395 -0.2412 0.7539 0.6326 + 13SER CA 200 2.717 2.043 2.333 0.5647 0.1231 0.5784 + 13SER HA 201 2.790 2.013 2.408 3.0195 2.4487 -0.7878 + 13SER CB 202 2.632 1.924 2.286 0.1727 -0.5215 0.5248 + 13SER HB1 203 2.695 1.837 2.263 -0.6545 -0.7930 -0.7995 + 13SER HB2 204 2.578 1.944 2.193 1.2646 0.6900 0.1366 + 13SER OG 205 2.546 1.883 2.386 0.2321 -0.0838 -0.1318 + 13SER HG 206 2.496 1.813 2.343 -0.4942 0.1502 0.3384 + 13SER C 207 2.802 2.094 2.214 0.0526 -0.3097 0.2914 + 13SER O 208 2.895 2.029 2.167 0.5705 -0.4885 0.1387 + 14SER N 209 2.765 2.212 2.157 0.4474 -0.4783 -0.1094 + 14SER H 210 2.684 2.259 2.194 1.6060 1.2794 0.2590 + 14SER CA 211 2.838 2.273 2.041 0.1211 -0.4045 0.1211 + 14SER HA 212 2.890 2.190 1.992 1.5963 1.8518 -2.2758 + 14SER CB 213 2.740 2.323 1.938 0.5279 -0.6496 -0.3145 + 14SER HB1 214 2.798 2.340 1.847 -0.2323 0.1702 -0.6530 + 14SER HB2 215 2.695 2.416 1.973 0.1965 -0.7393 -0.5044 + 14SER OG 216 2.644 2.230 1.908 -0.1126 0.4488 -0.3392 + 14SER HG 217 2.570 2.280 1.872 -0.1490 0.9337 0.3986 + 14SER C 218 2.938 2.384 2.070 0.3717 0.1350 0.1852 + 14SER O 219 3.009 2.434 1.978 0.3626 -0.0965 -0.9031 + 15GLY N 220 2.944 2.418 2.199 -0.5088 0.5079 -0.3292 + 15GLY H 221 2.888 2.365 2.264 -0.5245 -1.1335 -1.6437 + 15GLY CA 222 3.033 2.527 2.247 -0.1307 0.2995 0.2690 + 15GLY HA1 223 3.130 2.506 2.201 0.0323 0.1784 0.6662 + 15GLY HA2 224 3.046 2.528 2.355 0.1990 -1.9876 0.2758 + 15GLY C 225 2.989 2.665 2.207 -0.4795 0.0271 0.7101 + 15GLY O 226 3.000 2.754 2.288 -0.2859 0.1922 -0.2053 + 16ARG N 227 2.939 2.690 2.082 0.6883 0.6532 -0.4567 + 16ARG H 228 2.942 2.610 2.020 0.1711 -0.8558 1.3943 + 16ARG CA 229 2.908 2.822 2.026 0.5777 0.1057 -0.3756 + 16ARG HA 230 2.989 2.891 2.049 0.7706 0.6667 -2.5629 + 16ARG CB 231 2.898 2.814 1.874 0.3308 0.0905 0.2536 + 16ARG HB1 232 2.988 2.760 1.844 -0.1137 -0.9563 0.7758 + 16ARG HB2 233 2.906 2.910 1.822 -0.7767 -0.8299 -1.6762 + 16ARG CG 234 2.786 2.732 1.823 -0.0177 -0.0397 -0.4488 + 16ARG HG1 235 2.710 2.730 1.901 0.2563 -1.4527 -0.2044 + 16ARG HG2 236 2.818 2.629 1.808 -1.8109 -0.6459 -0.2794 + 16ARG CD 237 2.730 2.793 1.692 -0.0147 0.2696 0.3729 + 16ARG HD1 238 2.717 2.901 1.699 -3.9739 -0.3018 3.4062 + 16ARG HD2 239 2.633 2.745 1.679 0.9040 -0.9825 -2.1489 + 16ARG NE 240 2.823 2.780 1.578 0.5961 1.3316 0.1434 + 16ARG HE 241 2.912 2.736 1.596 0.7067 1.5617 0.1612 + 16ARG CZ 242 2.794 2.817 1.449 -0.6763 0.2280 0.3767 + 16ARG NH1 243 2.684 2.877 1.424 0.6247 0.3381 0.0919 + 16ARG HH11 244 2.622 2.896 1.501 1.1795 -0.7262 0.8038 + 16ARG HH12 245 2.661 2.912 1.332 -0.9873 -0.6697 0.1038 + 16ARG NH2 246 2.881 2.783 1.362 0.0999 0.1402 -0.4236 + 16ARG HH21 247 2.976 2.755 1.378 0.2358 1.0568 0.4103 + 16ARG HH22 248 2.847 2.778 1.267 0.7379 -1.8361 -0.5633 + 16ARG C 249 2.785 2.891 2.091 0.1398 -0.7753 0.7313 + 16ARG O 250 2.726 2.832 2.183 -0.5172 -0.3534 -0.3137 + 17PRO N 251 2.758 3.018 2.071 -0.4966 -0.2092 -0.1332 + 17PRO CD 252 2.836 3.109 1.994 0.8054 -0.4983 -0.1247 + 17PRO HD1 253 2.822 3.093 1.887 -1.9539 1.1506 -0.0592 + 17PRO HD2 254 2.938 3.096 2.031 1.5617 0.3542 -1.8434 + 17PRO CG 255 2.786 3.247 2.046 -0.2356 0.5754 0.4922 + 17PRO HG1 256 2.800 3.316 1.963 0.1725 -2.0873 -1.7175 + 17PRO HG2 257 2.860 3.264 2.125 -0.8117 -3.2581 1.9670 + 17PRO CB 258 2.650 3.234 2.104 0.2739 -0.1146 0.9033 + 17PRO HB1 259 2.583 3.266 2.025 0.2513 2.7224 2.0245 + 17PRO HB2 260 2.632 3.283 2.200 -2.5115 -2.1495 1.4841 + 17PRO CA 261 2.635 3.082 2.119 -0.5777 0.5658 -0.0550 + 17PRO HA 262 2.626 3.060 2.225 -2.8263 2.3748 0.1839 + 17PRO C 263 2.512 3.030 2.043 -0.1368 -0.1682 -0.1018 + 17PRO O 264 2.531 2.995 1.926 -0.4220 -0.1324 -0.4565 + 18PRO N 265 2.397 3.040 2.108 0.3226 0.2200 -0.0197 + 18PRO CD 266 2.385 3.044 2.248 0.9798 0.1239 -0.5349 + 18PRO HD1 267 2.401 3.148 2.278 -0.1140 0.4166 -0.9212 + 18PRO HD2 268 2.453 2.972 2.294 -0.8158 -1.1032 0.2383 + 18PRO CG 269 2.241 3.009 2.271 -0.8243 -0.3982 -0.9866 + 18PRO HG1 270 2.198 3.069 2.352 -0.8840 0.1214 -1.4038 + 18PRO HG2 271 2.234 2.909 2.316 0.2321 -0.0659 -0.0485 + 18PRO CB 272 2.162 3.031 2.143 -0.4415 0.3790 -0.2021 + 18PRO HB1 273 2.118 3.130 2.151 0.2187 0.6183 0.5681 + 18PRO HB2 274 2.089 2.953 2.124 0.7448 -0.5334 -1.1037 + 18PRO CA 275 2.268 3.014 2.044 -0.0434 0.0999 0.5157 + 18PRO HA 276 2.269 2.910 2.013 -1.0183 -0.1943 1.4384 + 18PRO C 277 2.240 3.113 1.929 0.4188 0.6719 0.4524 + 18PRO O 278 2.283 3.225 1.946 -0.1282 0.2295 -0.0227 + 19PRO N 279 2.163 3.087 1.829 0.5972 -0.0960 -0.1255 + 19PRO CD 280 2.084 2.968 1.807 -1.0290 1.0501 -0.6465 + 19PRO HD1 281 2.027 2.935 1.894 0.3491 0.9367 0.2408 + 19PRO HD2 282 2.146 2.892 1.760 0.9509 0.3798 2.8646 + 19PRO CG 283 1.990 3.005 1.695 -0.0903 -0.7628 0.3783 + 19PRO HG1 284 1.915 3.068 1.743 -1.2936 -2.8246 1.2401 + 19PRO HG2 285 1.954 2.923 1.634 -1.8966 -0.6106 1.2233 + 19PRO CB 286 2.076 3.098 1.609 -0.6148 -0.3746 0.1006 + 19PRO HB1 287 2.013 3.160 1.546 0.1761 0.3594 0.0280 + 19PRO HB2 288 2.147 3.038 1.552 -2.4344 -2.7868 0.2739 + 19PRO CA 289 2.156 3.175 1.712 0.4380 0.2885 -0.0078 + 19PRO HA 290 2.257 3.193 1.675 -0.1539 3.1301 -0.3998 + 19PRO C 291 2.078 3.304 1.744 0.0481 -0.2793 -0.0736 + 19PRO O 292 1.991 3.309 1.829 0.5706 0.2869 -0.4377 + 20SER N 293 2.117 3.409 1.667 0.4231 0.2464 0.2888 + 20SER H 294 2.187 3.398 1.595 -0.4690 -1.2296 -0.3918 + 20SER CA 295 2.040 3.535 1.664 -0.2840 0.7274 0.3613 + 20SER HA 296 1.933 3.513 1.673 -0.3503 0.6664 -0.5064 + 20SER CB 297 2.086 3.636 1.774 -0.0284 0.4446 -0.2641 + 20SER HB1 298 2.034 3.732 1.771 -2.8047 -1.0402 -1.2067 + 20SER HB2 299 2.192 3.659 1.760 -0.5753 3.9058 0.7054 + 20SER OG 300 2.047 3.575 1.894 0.4991 0.4855 0.3349 + 20SER HG 301 2.024 3.485 1.869 -2.6297 1.8528 -1.9467 + 20SER C 302 2.047 3.609 1.530 0.0597 -0.3618 0.4829 + 20SER OC1 303 1.949 3.673 1.492 0.4147 0.0917 -0.1419 + 20SER OC2 304 2.151 3.600 1.460 0.0057 0.1028 -0.6370 + 21SOL OW 305 0.989 1.410 4.516 -0.0457 0.3612 -0.0498 + 21SOL HW1 306 0.928 1.384 4.585 -0.1133 -1.5430 -0.7967 + 21SOL HW2 307 1.024 1.327 4.483 0.4979 1.2795 -1.8242 + 22SOL OW 308 4.349 0.121 1.807 0.2788 -0.1783 0.2903 + 22SOL HW1 309 4.306 0.147 1.888 0.6007 0.6225 0.2037 + 22SOL HW2 310 4.382 0.202 1.769 0.7135 -0.6248 -0.3138 + 23SOL OW 311 4.562 2.054 0.733 -0.0243 0.4465 -0.1103 + 23SOL HW1 312 4.547 2.014 0.647 0.5289 -0.5674 0.2593 + 23SOL HW2 313 4.535 2.145 0.722 0.0919 0.3355 -1.3714 + 24SOL OW 314 4.398 0.246 1.190 0.1710 0.4437 0.0657 + 24SOL HW1 315 4.325 0.185 1.200 0.4011 0.0518 -0.5482 + 24SOL HW2 316 4.472 0.202 1.231 0.7061 -0.4038 -1.7224 + 25SOL OW 317 1.899 2.218 1.114 0.2188 0.3369 -0.5350 + 25SOL HW1 318 1.922 2.273 1.039 1.7027 0.0372 -0.3197 + 25SOL HW2 319 1.961 2.244 1.182 -0.7913 0.2569 0.4369 + 26SOL OW 320 0.618 1.462 1.770 0.4631 -0.2490 -0.6869 + 26SOL HW1 321 0.575 1.482 1.853 0.6163 -1.4905 -0.2944 + 26SOL HW2 322 0.702 1.425 1.796 0.3202 -1.0642 -1.3949 + 27SOL OW 323 3.947 0.098 4.444 -0.5138 0.4732 0.4780 + 27SOL HW1 324 3.991 0.136 4.367 -0.9442 0.8305 0.4026 + 27SOL HW2 325 3.895 0.027 4.408 1.5371 -1.2549 0.8319 + 28SOL OW 326 1.466 0.929 1.094 0.1246 0.1811 0.0410 + 28SOL HW1 327 1.481 0.928 1.189 -0.8416 -1.0384 0.1874 + 28SOL HW2 328 1.444 1.019 1.074 2.6556 0.9751 0.6040 + 29SOL OW 329 1.719 0.674 1.637 -0.0269 -0.3454 -0.0806 + 29SOL HW1 330 1.797 0.730 1.635 -0.3352 0.0405 -1.5206 + 29SOL HW2 331 1.731 0.613 1.565 -1.9110 0.9094 -1.5074 + 30SOL OW 332 0.913 0.494 4.321 0.0658 -0.5798 -0.3761 + 30SOL HW1 333 0.853 0.437 4.274 -0.7902 0.1239 -0.1566 + 30SOL HW2 334 0.863 0.523 4.398 0.8669 -0.4163 0.0845 + 31SOL OW 335 1.002 0.621 1.175 -0.0249 0.6391 0.5208 + 31SOL HW1 336 0.950 0.549 1.210 0.2060 0.0186 -0.4025 + 31SOL HW2 337 1.019 0.597 1.084 -0.6973 2.2786 -0.0577 + 32SOL OW 338 0.173 1.089 1.759 -0.3778 -0.2714 -0.0193 + 32SOL HW1 339 0.117 1.056 1.829 0.8243 -0.1726 0.9922 + 32SOL HW2 340 0.240 1.140 1.804 0.4013 -0.2069 -1.2443 + 33SOL OW 341 1.299 0.651 1.650 0.2958 0.3136 -0.2808 + 33SOL HW1 342 1.353 0.585 1.605 -1.4043 -2.2865 1.3487 + 33SOL HW2 343 1.230 0.672 1.588 1.7538 1.8642 -1.4447 + 34SOL OW 344 4.120 1.204 1.284 -0.0902 -0.0166 1.0688 + 34SOL HW1 345 4.025 1.200 1.274 -0.2626 2.2273 1.5289 + 34SOL HW2 346 4.139 1.296 1.300 2.4870 0.1000 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0.634 3.641 0.182 2.1931 0.5054 0.3004 + 555SOL OW 1907 1.599 3.183 0.697 0.2239 -0.0085 0.3856 + 555SOL HW1 1908 1.642 3.231 0.768 0.7976 1.2075 -0.7732 + 555SOL HW2 1909 1.599 3.243 0.623 -4.1827 0.3224 0.5434 + 556SOL OW 1910 0.690 2.175 3.956 0.3494 0.0334 0.4210 + 556SOL HW1 1911 0.761 2.206 4.012 0.4732 -1.5202 1.1473 + 556SOL HW2 1912 0.638 2.254 3.938 1.7098 1.0095 0.6585 + 557SOL OW 1913 0.979 1.756 1.205 0.1766 -0.3508 -0.0239 + 557SOL HW1 1914 1.053 1.732 1.149 0.2784 1.1110 -0.5263 + 557SOL HW2 1915 0.930 1.820 1.154 -1.0941 -0.8305 0.5684 + 558SOL OW 1916 1.151 4.407 1.743 -0.1602 -0.4236 -0.1311 + 558SOL HW1 1917 1.240 4.442 1.733 -0.6907 0.9165 -0.2678 + 558SOL HW2 1918 1.133 4.365 1.660 -0.0159 0.1532 -0.4586 + 559SOL OW 1919 0.431 4.046 4.507 0.6092 0.4852 -0.3387 + 559SOL HW1 1920 0.433 4.054 4.602 1.9166 -1.6397 -0.1524 + 559SOL HW2 1921 0.390 3.962 4.490 0.2873 0.8918 -1.6700 + 560SOL OW 1922 0.980 1.345 1.178 -0.0969 -0.0474 -0.0950 + 560SOL HW1 1923 1.045 1.415 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2.4457 + 572SOL OW 1958 1.678 3.527 1.521 0.0944 0.2204 -0.6624 + 572SOL HW1 1959 1.752 3.579 1.488 0.2166 -0.2109 -1.0721 + 572SOL HW2 1960 1.600 3.575 1.492 0.2075 0.1144 -1.1385 + 573SOL OW 1961 4.436 0.770 1.813 0.1934 -0.7303 -0.2273 + 573SOL HW1 1962 4.402 0.855 1.841 1.9176 -0.3349 0.7316 + 573SOL HW2 1963 4.398 0.757 1.726 1.3133 1.8724 -1.1424 + 574SOL OW 1964 0.931 3.184 0.982 0.2814 0.0235 0.9531 + 574SOL HW1 1965 0.890 3.114 0.932 1.3831 0.4687 -0.6083 + 574SOL HW2 1966 0.881 3.263 0.959 1.4662 0.4262 -0.3478 + 575SOL OW 1967 0.938 3.634 0.701 -0.4323 -0.2846 0.6165 + 575SOL HW1 1968 0.943 3.730 0.708 -1.5724 -0.0043 -1.9735 + 575SOL HW2 1969 1.017 3.610 0.653 -0.0814 -0.6635 1.3822 + 576SOL OW 1970 0.353 1.225 3.826 0.2188 -0.6760 0.0062 + 576SOL HW1 1971 0.421 1.163 3.851 0.9079 0.0984 0.0468 + 576SOL HW2 1972 0.367 1.301 3.883 -0.6418 -0.4922 -0.0197 + 577SOL OW 1973 1.755 1.676 1.449 -0.8535 0.5202 0.2481 + 577SOL HW1 1974 1.747 1.610 1.380 -0.8207 -0.4424 1.1543 + 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HW1 1992 1.032 1.161 4.059 -0.3208 0.6383 -0.3608 + 583SOL HW2 1993 1.130 1.113 3.954 0.0179 -0.4248 0.4340 + 584SOL OW 1994 0.740 2.918 1.795 0.9048 0.1742 0.5941 + 584SOL HW1 1995 0.816 2.960 1.756 0.8137 1.0573 1.3655 + 584SOL HW2 1996 0.699 2.986 1.847 0.1625 -0.5844 1.0072 + 585SOL OW 1997 0.830 4.192 1.405 0.2215 0.1452 -0.7167 + 585SOL HW1 1998 0.790 4.124 1.459 0.5810 -0.4360 -1.1886 + 585SOL HW2 1999 0.755 4.242 1.371 -0.0943 -0.6332 -1.1894 + 586SOL OW 2000 0.919 0.937 3.617 0.3639 0.4975 0.0264 + 586SOL HW1 2001 0.861 1.012 3.632 1.0352 0.7318 1.5812 + 586SOL HW2 2002 0.955 0.917 3.703 -0.8629 -2.5036 -0.1015 + 587SOL OW 2003 1.820 3.192 0.033 -0.0313 -0.1006 -0.1422 + 587SOL HW1 2004 1.737 3.147 0.023 -1.0669 1.8790 -0.5929 + 587SOL HW2 2005 1.886 3.127 0.008 -1.2965 -2.2685 1.9367 + 588SOL OW 2006 2.064 3.238 3.473 0.3993 -0.0655 0.4829 + 588SOL HW1 2007 2.155 3.208 3.469 -0.1236 -1.9689 2.3725 + 588SOL HW2 2008 2.012 3.159 3.457 -0.9459 0.5178 1.8486 + 589SOL OW 2009 3.854 1.222 0.149 0.0945 -0.2285 -0.4303 + 589SOL HW1 2010 3.875 1.158 0.217 2.5579 -0.2994 -1.1997 + 589SOL HW2 2011 3.799 1.287 0.194 0.3432 -1.1224 1.2151 + 590SOL OW 2012 1.017 2.463 1.109 1.1978 0.1068 0.2425 + 590SOL HW1 2013 0.975 2.382 1.140 0.1096 0.1372 -1.1018 + 590SOL HW2 2014 0.952 2.531 1.124 0.3467 0.0008 -2.7740 + 591SOL OW 2015 0.537 4.565 0.331 0.3710 0.5849 0.0249 + 591SOL HW1 2016 0.495 4.579 0.416 -1.3224 1.3843 -0.9136 + 591SOL HW2 2017 0.466 4.576 0.267 1.8496 1.2109 -1.5541 + 592SOL OW 2018 1.668 2.838 0.607 -0.0213 0.1822 0.1044 + 592SOL HW1 2019 1.640 2.850 0.517 0.5981 -2.0923 -0.4183 + 592SOL HW2 2020 1.666 2.926 0.645 -3.1194 0.7735 -1.2658 + 593SOL OW 2021 2.325 0.117 0.125 0.4256 0.0529 -0.1060 + 593SOL HW1 2022 2.234 0.100 0.150 1.3499 -0.5407 3.1586 + 593SOL HW2 2023 2.340 0.209 0.149 0.6334 0.2065 -0.8138 + 594SOL OW 2024 3.549 2.757 3.434 -0.1840 0.4300 -0.2701 + 594SOL HW1 2025 3.472 2.811 3.415 0.3013 0.9697 -0.7083 + 594SOL HW2 2026 3.624 2.813 3.413 0.3345 -0.0342 0.3103 + 595SOL OW 2027 1.908 3.093 3.920 -0.4748 -0.6300 0.3662 + 595SOL HW1 2028 1.852 3.169 3.904 1.0952 0.1782 -1.5142 + 595SOL HW2 2029 1.988 3.129 3.958 -1.2608 -1.8016 3.2728 + 596SOL OW 2030 1.604 3.125 2.351 -0.1395 -0.1416 -0.3527 + 596SOL HW1 2031 1.602 3.174 2.269 0.7961 1.0037 0.2982 + 596SOL HW2 2032 1.678 3.065 2.341 1.9144 2.1158 0.8220 + 597SOL OW 2033 0.636 3.672 0.705 0.1951 0.0010 0.2162 + 597SOL HW1 2034 0.586 3.690 0.625 0.0347 2.1873 0.7688 + 597SOL HW2 2035 0.727 3.664 0.675 -0.1360 -1.3135 -0.4497 + 598SOL OW 2036 0.302 2.283 2.574 -0.1365 -0.2363 -0.3336 + 598SOL HW1 2037 0.270 2.336 2.647 0.4239 -1.4612 0.8436 + 598SOL HW2 2038 0.390 2.317 2.557 -0.2320 -0.0087 -0.3725 + 599SOL OW 2039 0.735 2.296 0.204 -0.1662 -0.6216 -0.0445 + 599SOL HW1 2040 0.691 2.274 0.122 1.7847 -2.0477 -0.7478 + 599SOL HW2 2041 0.716 2.222 0.262 0.9807 -1.0844 -0.2408 + 600SOL OW 2042 1.415 3.136 3.567 -0.2745 0.5453 0.2830 + 600SOL HW1 2043 1.372 3.103 3.645 -1.4858 0.4201 -0.4278 + 600SOL HW2 2044 1.429 3.059 3.512 1.6341 0.4575 0.8672 + 601SOL OW 2045 0.654 2.450 4.039 0.3740 -0.3081 0.3839 + 601SOL HW1 2046 0.724 2.466 3.976 -0.7401 -2.7608 -1.5421 + 601SOL HW2 2047 0.588 2.517 4.018 0.6300 -0.1975 -0.0863 + 602SOL OW 2048 1.012 3.722 1.552 -0.1471 -0.2029 0.3624 + 602SOL HW1 2049 1.024 3.782 1.626 -1.8407 1.9162 -0.9886 + 602SOL HW2 2050 0.920 3.695 1.558 -0.4073 0.3066 -1.1495 + 603SOL OW 2051 0.572 3.085 1.475 0.1420 -0.4608 -0.1559 + 603SOL HW1 2052 0.640 3.119 1.417 -0.4778 -1.3868 -1.4355 + 603SOL HW2 2053 0.590 2.992 1.483 -1.7587 -0.9989 -1.6363 + 604SOL OW 2054 0.526 1.123 0.660 0.1284 0.0853 0.3030 + 604SOL HW1 2055 0.480 1.046 0.625 -1.0903 0.7158 0.5064 + 604SOL HW2 2056 0.613 1.090 0.683 0.9072 -0.4220 -3.0544 + 605SOL OW 2057 0.231 1.681 2.437 -0.0422 -0.3531 0.6126 + 605SOL HW1 2058 0.247 1.755 2.379 1.0530 -0.5163 0.7109 + 605SOL HW2 2059 0.297 1.689 2.506 -0.9300 -0.5149 1.5007 + 606SOL OW 2060 0.886 2.434 0.705 -0.2563 0.7620 -0.3315 + 606SOL HW1 2061 0.816 2.478 0.657 -0.4633 0.5219 -0.2509 + 606SOL HW2 2062 0.961 2.435 0.644 -0.5501 0.3597 -0.7052 + 607SOL OW 2063 0.745 3.005 0.904 -0.0548 -0.3016 0.0735 + 607SOL HW1 2064 0.657 3.020 0.937 -0.2730 -0.1567 -0.5813 + 607SOL HW2 2065 0.760 2.911 0.917 0.8180 0.1733 2.9572 + 608SOL OW 2066 0.384 1.711 1.666 0.5776 -0.6449 -0.4528 + 608SOL HW1 2067 0.320 1.730 1.597 -0.1392 -1.3651 0.0175 + 608SOL HW2 2068 0.433 1.635 1.634 1.1422 -0.1560 -0.7672 + 609SOL OW 2069 0.587 1.547 0.690 -1.0850 -0.3278 0.1596 + 609SOL HW1 2070 0.553 1.533 0.602 -0.4601 1.5964 -0.4090 + 609SOL HW2 2071 0.509 1.558 0.745 -1.4620 -1.2054 -0.1928 + 610SOL OW 2072 0.522 1.037 3.928 0.7532 -0.4045 -0.3146 + 610SOL HW1 2073 0.506 0.963 3.869 0.1568 -0.9536 0.5238 + 610SOL HW2 2074 0.558 0.997 4.007 0.0267 0.1535 0.3057 + 611SOL OW 2075 0.644 2.091 0.353 -0.4139 -0.1112 -0.0761 + 611SOL HW1 2076 0.648 2.073 0.447 2.0139 -1.9976 -0.4903 + 611SOL HW2 2077 0.591 2.019 0.317 -0.1542 -0.1797 -0.3257 + 612SOL OW 2078 0.586 1.241 0.407 -0.1906 0.5318 0.9039 + 612SOL HW1 2079 0.677 1.227 0.434 -0.0708 -0.8757 -0.1471 + 612SOL HW2 2080 0.537 1.245 0.489 0.8333 1.4348 1.4848 + 613SOL OW 2081 0.002 1.945 0.462 -0.4322 -0.5112 0.4527 + 613SOL HW1 2082 0.015 1.851 0.450 -2.6499 -0.8711 0.5339 + 613SOL HW2 2083 0.005 1.981 0.374 -1.4986 -0.9679 0.2103 + 614SOL OW 2084 1.313 1.607 0.622 -0.1944 -0.4218 0.0133 + 614SOL HW1 2085 1.323 1.526 0.673 0.3012 0.0561 0.6839 + 614SOL HW2 2086 1.247 1.585 0.556 2.2762 -2.3720 -1.9064 + 615SOL OW 2087 1.588 4.532 0.689 0.3452 -0.3703 0.3771 + 615SOL HW1 2088 1.581 4.456 0.746 0.0245 0.7177 1.8199 + 615SOL HW2 2089 1.678 4.561 0.698 0.1586 0.1116 0.7554 + 616SOL OW 2090 0.692 3.166 1.216 0.0376 -0.4222 0.6561 + 616SOL HW1 2091 0.619 3.145 1.157 0.4100 -0.5279 0.2257 + 616SOL HW2 2092 0.691 3.262 1.221 1.1794 -0.2854 -1.0679 + 617SOL OW 2093 1.469 3.463 4.288 0.0195 0.3216 0.7241 + 617SOL HW1 2094 1.450 3.516 4.366 -0.6230 -0.3520 1.0413 + 617SOL HW2 2095 1.513 3.386 4.323 1.9833 1.1595 0.1435 + 618SOL OW 2096 4.549 2.171 3.312 -0.5731 0.2157 -0.8593 + 618SOL HW1 2097 4.608 2.185 3.385 -0.2420 -0.6229 -0.9559 + 618SOL HW2 2098 4.489 2.245 3.314 0.0800 0.7293 -0.3673 + 619SOL OW 2099 0.827 1.933 1.057 0.2931 0.1923 -0.3469 + 619SOL HW1 2100 0.810 2.027 1.062 -0.0015 0.0944 0.5053 + 619SOL HW2 2101 0.791 1.907 0.972 -0.6475 0.6435 -0.0983 + 620SOL OW 2102 0.118 1.533 1.609 0.0023 0.3131 -0.1077 + 620SOL HW1 2103 0.083 1.607 1.560 -0.9080 2.9682 4.3705 + 620SOL HW2 2104 0.041 1.486 1.641 0.5845 -0.8341 -0.3451 + 621SOL OW 2105 0.835 1.384 0.158 0.3771 -0.8623 0.0904 + 621SOL HW1 2106 0.765 1.447 0.179 0.3102 -0.7564 -0.4430 + 621SOL HW2 2107 0.897 1.392 0.231 -0.5096 -1.4635 0.9256 + 622SOL OW 2108 1.596 1.688 4.490 -0.0257 0.8192 -0.1525 + 622SOL HW1 2109 1.523 1.746 4.510 -1.2390 -0.9575 0.6675 + 622SOL HW2 2110 1.595 1.679 4.395 -0.9442 0.7386 -0.1405 + 623SOL OW 2111 0.681 3.338 0.366 -0.3422 -0.2655 0.0256 + 623SOL HW1 2112 0.610 3.293 0.321 -0.9539 -0.1087 0.8190 + 623SOL HW2 2113 0.684 3.425 0.325 1.7007 -1.4080 -2.4154 + 624SOL OW 2114 0.799 1.787 0.345 0.3747 0.2490 -0.3862 + 624SOL HW1 2115 0.750 1.838 0.409 1.0750 2.2208 -1.3740 + 624SOL HW2 2116 0.872 1.748 0.394 -0.4813 -0.2733 0.4819 + 625SOL OW 2117 0.554 2.526 4.450 -0.0231 0.2113 -0.4294 + 625SOL HW1 2118 0.639 2.491 4.421 0.7880 -0.4167 2.5427 + 625SOL HW2 2119 0.519 2.458 4.508 -2.0675 0.9552 -0.7569 + 626SOL OW 2120 0.449 3.240 0.224 0.6776 0.0046 -0.4503 + 626SOL HW1 2121 0.495 3.173 0.174 -0.6390 0.2677 -2.0474 + 626SOL HW2 2122 0.437 3.312 0.162 -1.2447 0.2222 0.1618 + 627SOL OW 2123 1.707 2.644 1.062 -0.2349 -0.3867 0.5781 + 627SOL HW1 2124 1.738 2.638 0.972 -0.8596 -1.3926 0.4247 + 627SOL HW2 2125 1.612 2.650 1.053 -0.3578 -1.4040 1.2082 + 628SOL OW 2126 0.545 3.080 0.040 0.0745 0.4652 -0.0152 + 628SOL HW1 2127 0.479 3.017 0.010 -0.6198 -0.3547 3.0837 + 628SOL HW2 2128 0.628 3.046 0.004 -0.7889 -0.1153 -1.5041 + 629SOL OW 2129 4.371 2.568 0.982 0.1575 -0.1594 0.4007 + 629SOL HW1 2130 4.321 2.591 1.061 1.0960 -0.3967 1.0670 + 629SOL HW2 2131 4.374 2.472 0.983 -0.5335 -0.1913 -0.3678 + 630SOL OW 2132 1.839 3.267 2.176 -0.4547 -0.2591 0.4867 + 630SOL HW1 2133 1.803 3.354 2.188 -0.9747 -0.2647 -0.9229 + 630SOL HW2 2134 1.810 3.241 2.088 2.7616 -0.3386 -0.6394 + 631SOL OW 2135 1.867 2.842 1.144 0.1557 0.0413 -0.2820 + 631SOL HW1 2136 1.945 2.803 1.184 -0.6951 -0.5719 0.7959 + 631SOL HW2 2137 1.810 2.767 1.126 -1.6447 0.7896 2.1188 + 632SOL OW 2138 1.643 3.579 0.978 0.4079 -0.5376 -0.4165 + 632SOL HW1 2139 1.633 3.485 0.989 0.5846 -0.9039 -3.0171 + 632SOL HW2 2140 1.602 3.617 1.055 -0.9381 -2.7102 -0.0217 + 633SOL OW 2141 0.138 2.245 0.425 0.0095 0.1230 0.1280 + 633SOL HW1 2142 0.163 2.157 0.454 0.3831 0.2110 0.0717 + 633SOL HW2 2143 0.218 2.281 0.387 -0.2249 0.3715 -0.1297 + 634SOL OW 2144 0.381 1.573 0.881 -0.6402 0.2948 -0.2753 + 634SOL HW1 2145 0.377 1.488 0.924 -0.8072 -0.2550 -1.3830 + 634SOL HW2 2146 0.345 1.634 0.946 1.6956 -0.1044 1.4331 + 635SOL OW 2147 1.034 1.545 1.435 -0.4320 -0.1560 0.0736 + 635SOL HW1 2148 0.997 1.591 1.359 -1.2787 -0.2006 0.4485 + 635SOL HW2 2149 0.963 1.544 1.499 0.9613 1.7331 1.6975 + 636SOL OW 2150 2.213 4.175 0.493 0.1999 -0.3218 0.0461 + 636SOL HW1 2151 2.196 4.264 0.462 1.8636 0.3359 0.9044 + 636SOL HW2 2152 2.133 4.149 0.538 -0.6030 0.4189 -0.9251 + 637SOL OW 2153 4.421 1.617 4.092 0.1025 0.2052 0.1686 + 637SOL HW1 2154 4.333 1.579 4.097 0.1488 0.0143 -0.4536 + 637SOL HW2 2155 4.449 1.601 4.002 0.2612 1.3891 -0.0115 + 638SOL OW 2156 0.059 3.130 2.090 0.3786 -0.5918 0.1107 + 638SOL HW1 2157 -0.008 3.160 2.152 1.2735 0.5270 0.5627 + 638SOL HW2 2158 0.025 3.047 2.056 -1.8433 0.5888 -0.6499 + 639SOL OW 2159 3.773 1.707 0.337 0.6031 -0.7864 0.4368 + 639SOL HW1 2160 3.825 1.704 0.417 1.0431 -1.4606 0.1242 + 639SOL HW2 2161 3.830 1.749 0.272 0.9122 -1.8831 -0.0128 + 640SOL OW 2162 0.306 3.195 0.954 0.2427 0.5593 -0.0716 + 640SOL HW1 2163 0.245 3.182 0.882 -1.0744 1.5101 0.8588 + 640SOL HW2 2164 0.255 3.178 1.033 1.2246 1.1724 0.7050 + 641SOL OW 2165 4.206 3.640 4.435 -0.1585 0.1173 0.3995 + 641SOL HW1 2166 4.129 3.649 4.491 -0.1059 0.5504 0.4017 + 641SOL HW2 2167 4.248 3.726 4.436 1.7214 -0.7680 2.3976 + 642SOL OW 2168 0.079 1.465 3.648 0.0989 0.3318 0.2604 + 642SOL HW1 2169 0.173 1.480 3.654 0.0374 0.2757 1.4538 + 642SOL HW2 2170 0.051 1.516 3.572 1.2746 -0.5812 -0.7982 + 643SOL OW 2171 0.479 2.529 1.852 0.3067 0.5600 -0.3876 + 643SOL HW1 2172 0.553 2.584 1.875 -0.0120 1.2538 -1.0092 + 643SOL HW2 2173 0.405 2.567 1.900 0.1134 0.6074 -0.7193 + 644SOL OW 2174 0.891 2.512 0.274 0.4040 0.4415 0.0737 + 644SOL HW1 2175 0.843 2.433 0.249 -0.1129 0.7099 0.2121 + 644SOL HW2 2176 0.824 2.581 0.278 0.8429 0.8758 0.0045 + 645SOL OW 2177 0.841 0.551 0.699 -0.4551 0.2748 0.2143 + 645SOL HW1 2178 0.781 0.605 0.649 -1.6631 -1.1000 0.1295 + 645SOL HW2 2179 0.872 0.485 0.637 -0.3257 -0.1563 0.7325 + 646SOL OW 2180 0.031 3.562 2.261 -0.5270 -0.6990 -0.0625 + 646SOL HW1 2181 0.087 3.595 2.190 -0.5775 -0.2802 0.0933 + 646SOL HW2 2182 -0.048 3.532 2.217 -1.2892 1.1652 -0.0130 + 647SOL OW 2183 0.507 1.381 2.322 -0.2517 -0.2850 -0.3210 + 647SOL HW1 2184 0.524 1.474 2.309 -0.7185 0.0254 1.1503 + 647SOL HW2 2185 0.593 1.344 2.344 -0.1119 -0.1644 -0.6550 + 648SOL OW 2186 0.365 2.546 1.372 0.5208 0.0060 0.0271 + 648SOL HW1 2187 0.334 2.485 1.438 2.1607 -0.6745 0.1881 + 648SOL HW2 2188 0.341 2.507 1.289 -0.5012 0.2953 0.1762 + 649SOL OW 2189 1.760 3.329 4.043 -0.0808 0.1337 -0.5039 + 649SOL HW1 2190 1.776 3.328 4.138 -2.5377 -0.5771 -0.0729 + 649SOL HW2 2191 1.797 3.412 4.014 -0.8941 1.2000 1.3873 + 650SOL OW 2192 3.891 1.050 2.159 -0.6730 -0.3044 0.0882 + 650SOL HW1 2193 3.854 0.970 2.195 0.6526 -1.6874 -1.5238 + 650SOL HW2 2194 3.985 1.034 2.156 -0.4091 1.2413 -0.4444 + 651SOL OW 2195 0.867 0.957 1.608 0.1719 0.0096 -0.6300 + 651SOL HW1 2196 0.826 0.975 1.693 1.0517 -0.2661 -0.1363 + 651SOL HW2 2197 0.801 0.982 1.543 -1.2289 -1.5346 0.1637 + 652SOL OW 2198 2.319 3.884 1.168 -0.5735 0.3154 -0.0014 + 652SOL HW1 2199 2.349 3.974 1.183 1.4506 -0.4283 0.5275 + 652SOL HW2 2200 2.382 3.848 1.106 0.4351 -1.7079 2.1376 + 653SOL OW 2201 0.085 1.932 4.126 0.4803 0.0475 -0.2366 + 653SOL HW1 2202 0.025 1.881 4.180 -0.0291 -0.5816 -1.3670 + 653SOL HW2 2203 0.035 1.951 4.047 1.0245 1.4305 -0.2571 + 654SOL OW 2204 4.315 2.016 1.438 0.2337 -0.1975 -0.3062 + 654SOL HW1 2205 4.276 2.027 1.525 0.5610 -0.7012 -0.0887 + 654SOL HW2 2206 4.270 2.080 1.383 0.0424 0.1449 0.2408 + 655SOL OW 2207 4.042 1.606 3.428 0.1255 -0.2065 0.2837 + 655SOL HW1 2208 4.051 1.552 3.506 1.1693 0.4517 0.6188 + 655SOL HW2 2209 4.096 1.683 3.445 -0.0059 0.1574 -0.8919 + 656SOL OW 2210 1.062 1.851 1.475 -0.7869 -0.5568 0.4660 + 656SOL HW1 2211 0.974 1.828 1.444 -0.7564 -0.3726 0.2383 + 656SOL HW2 2212 1.120 1.811 1.410 -0.6509 -1.9488 1.4310 + 657SOL OW 2213 4.362 2.445 0.250 0.3107 0.4404 -0.0368 + 657SOL HW1 2214 4.402 2.484 0.328 0.1573 -0.7754 0.6498 + 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2472 1.617 2.525 0.280 -1.0261 -0.2004 1.3988 + 743SOL HW2 2473 1.651 2.422 0.174 0.9694 1.8424 -0.0224 + 744SOL OW 2474 0.719 2.886 1.240 0.4367 0.2189 -0.4475 + 744SOL HW1 2475 0.720 2.980 1.223 1.8133 0.5298 1.1555 + 744SOL HW2 2476 0.626 2.863 1.244 -0.0469 2.3897 3.4348 + 745SOL OW 2477 2.054 1.811 0.708 0.6287 -0.3058 0.2589 + 745SOL HW1 2478 2.060 1.756 0.630 0.5371 1.1709 -0.8152 + 745SOL HW2 2479 2.121 1.776 0.767 1.6048 -0.6143 -1.0008 + 746SOL OW 2480 3.745 2.166 0.421 -0.0169 0.0789 0.1944 + 746SOL HW1 2481 3.737 2.258 0.444 -0.3652 0.1311 -0.1069 + 746SOL HW2 2482 3.838 2.147 0.424 -0.1386 -0.1942 2.6332 + 747SOL OW 2483 4.370 3.061 3.943 0.2342 -0.0381 0.0576 + 747SOL HW1 2484 4.328 2.998 4.002 1.2740 -2.0021 -1.2777 + 747SOL HW2 2485 4.447 3.090 3.991 -0.3668 0.4185 0.7688 + 748SOL OW 2486 4.441 2.515 1.831 0.1052 0.1675 0.0314 + 748SOL HW1 2487 4.473 2.514 1.921 0.7767 -0.3963 -0.2057 + 748SOL HW2 2488 4.516 2.544 1.779 0.3087 -1.3198 -0.5491 + 749SOL OW 2489 4.295 0.569 4.561 0.0676 0.3845 -0.1186 + 749SOL HW1 2490 4.305 0.475 4.541 -0.7535 0.5550 -1.4326 + 749SOL HW2 2491 4.327 0.578 4.650 1.9984 -0.8138 -0.6450 + 750SOL OW 2492 1.180 3.224 1.463 0.4461 -0.0868 0.1260 + 750SOL HW1 2493 1.129 3.199 1.387 -1.9896 1.4548 1.1989 + 750SOL HW2 2494 1.182 3.319 1.461 -0.7873 0.0434 2.6687 + 751SOL OW 2495 4.077 3.300 2.526 0.3850 -0.4598 0.1376 + 751SOL HW1 2496 4.146 3.366 2.533 -1.6813 1.7524 0.1449 + 751SOL HW2 2497 4.008 3.330 2.584 -1.2207 -1.8652 -0.9738 + 752SOL OW 2498 1.663 3.198 3.472 0.3576 0.4224 -0.0566 + 752SOL HW1 2499 1.571 3.186 3.496 -0.0875 0.6418 -1.5822 + 752SOL HW2 2500 1.706 3.227 3.553 -0.8709 0.1322 0.7095 + 753SOL OW 2501 0.391 2.817 2.060 0.2977 -0.3432 0.5573 + 753SOL HW1 2502 0.348 2.732 2.066 -0.4762 -0.0120 -0.2218 + 753SOL HW2 2503 0.483 2.797 2.043 -0.0788 -1.0013 -0.6810 + 754SOL OW 2504 0.489 2.611 2.766 -0.6353 -0.1360 -0.0450 + 754SOL HW1 2505 0.421 2.604 2.833 0.0828 -2.0594 0.5197 + 754SOL HW2 2506 0.562 2.655 2.810 -0.4504 -0.6940 0.2062 + 755SOL OW 2507 0.075 4.052 3.470 -0.1164 -0.2354 0.4617 + 755SOL HW1 2508 0.088 4.070 3.377 -0.5940 -0.9039 0.2607 + 755SOL HW2 2509 0.110 4.129 3.514 0.1539 0.0685 -0.2682 + 756SOL OW 2510 4.281 1.228 1.549 0.0155 -0.7103 -0.5246 + 756SOL HW1 2511 4.255 1.201 1.461 0.4182 -2.5882 -0.0924 + 756SOL HW2 2512 4.369 1.191 1.560 -0.8576 -2.3025 1.4291 + 757SOL OW 2513 0.925 2.232 4.093 -0.4596 -0.0501 0.2307 + 757SOL HW1 2514 1.018 2.252 4.103 -0.6415 1.3418 -0.7367 + 757SOL HW2 2515 0.914 2.148 4.137 1.0982 0.1447 1.0322 + 758SOL OW 2516 4.554 3.734 2.719 -0.2610 0.1521 -0.5228 + 758SOL HW1 2517 4.582 3.674 2.650 1.9709 0.2838 0.2366 + 758SOL HW2 2518 4.573 3.688 2.800 -2.0923 0.3479 0.0401 + 759SOL OW 2519 1.631 2.913 3.047 -0.1998 0.2109 -0.1902 + 759SOL HW1 2520 1.559 2.895 2.988 0.5022 -2.1893 -0.3488 + 759SOL HW2 2521 1.658 3.003 3.026 -1.9225 0.4585 -1.3878 + 760SOL OW 2522 0.547 2.417 2.595 0.7319 0.5117 -0.2699 + 760SOL HW1 2523 0.572 2.379 2.679 -0.9897 -0.1968 -0.0664 + 760SOL HW2 2524 0.496 2.494 2.618 -0.6297 -0.2687 -0.6569 + 761SOL OW 2525 0.386 3.054 1.950 0.4839 -0.0107 -0.0017 + 761SOL HW1 2526 0.406 3.026 1.860 -0.2365 1.0846 -0.5206 + 761SOL HW2 2527 0.373 2.973 1.998 3.3092 -0.7019 -0.2933 + 762SOL OW 2528 0.943 3.416 3.037 -0.1043 -0.3120 0.0558 + 762SOL HW1 2529 1.000 3.349 3.000 1.2019 1.3068 -0.9149 + 762SOL HW2 2530 0.975 3.430 3.125 0.0616 -0.4601 0.0181 + 763SOL OW 2531 3.996 4.003 1.903 0.1262 -0.1387 -0.7271 + 763SOL HW1 2532 4.077 4.044 1.933 0.2614 0.6243 -2.0697 + 763SOL HW2 2533 3.954 3.970 1.983 1.7726 -0.5859 -0.0367 + 764SOL OW 2534 0.813 3.083 3.078 0.3614 -0.2147 0.1036 + 764SOL HW1 2535 0.875 3.108 3.010 -0.0137 -1.3607 -0.6812 + 764SOL HW2 2536 0.764 3.163 3.096 0.5713 0.1470 -0.8727 + 765SOL OW 2537 0.273 3.806 4.474 -0.1254 -0.1293 0.4174 + 765SOL HW1 2538 0.217 3.839 4.403 1.0802 1.6328 0.2803 + 765SOL HW2 2539 0.211 3.772 4.539 -1.2557 -1.2671 -1.2158 + 766SOL OW 2540 3.952 2.893 2.646 -0.2885 0.1120 0.1393 + 766SOL HW1 2541 3.935 2.944 2.567 1.0873 -0.2173 -0.3876 + 766SOL HW2 2542 4.045 2.906 2.664 -0.4396 -0.3403 1.3366 + 767SOL OW 2543 1.381 2.309 3.777 -0.2379 0.2369 0.2270 + 767SOL HW1 2544 1.422 2.233 3.737 -0.1054 -0.3208 1.4094 + 767SOL HW2 2545 1.451 2.374 3.783 0.4450 -0.6580 2.0946 + 768SOL OW 2546 4.185 2.427 1.542 -0.1425 0.0727 0.1239 + 768SOL HW1 2547 4.103 2.401 1.501 -0.5811 -1.0230 1.6495 + 768SOL HW2 2548 4.172 2.519 1.566 -0.7051 0.0690 -0.1665 + 769SOL OW 2549 3.038 4.251 0.026 -0.1832 -0.3535 -0.4507 + 769SOL HW1 2550 3.019 4.250 0.120 -1.0959 -0.6423 -0.6356 + 769SOL HW2 2551 2.957 4.220 -0.015 0.6232 -1.3865 -1.2713 + 770SOL OW 2552 0.538 3.569 3.065 0.4484 0.3254 0.1061 + 770SOL HW1 2553 0.466 3.506 3.069 0.0776 0.6968 -0.6422 + 770SOL HW2 2554 0.563 3.571 2.973 0.9848 0.6845 0.2586 + 771SOL OW 2555 3.599 1.871 3.020 -0.2417 0.2400 0.2603 + 771SOL HW1 2556 3.675 1.910 2.978 0.2044 -0.1713 0.6822 + 771SOL HW2 2557 3.599 1.780 2.992 0.0665 -0.0434 1.1487 + 772SOL OW 2558 0.197 2.452 2.800 -0.0611 -0.0920 0.1097 + 772SOL HW1 2559 0.156 2.495 2.875 1.3335 2.2047 -0.4001 + 772SOL HW2 2560 0.239 2.374 2.837 -0.9403 0.0349 1.3992 + 773SOL OW 2561 1.550 2.375 4.070 0.0352 -0.2657 0.3431 + 773SOL HW1 2562 1.563 2.459 4.025 -0.4422 -0.6759 -0.5603 + 773SOL HW2 2563 1.458 2.375 4.095 0.3165 -0.0039 1.4147 + 774SOL OW 2564 0.582 2.675 3.857 0.0961 0.5608 0.0208 + 774SOL HW1 2565 0.524 2.611 3.817 0.3460 0.2847 0.1052 + 774SOL HW2 2566 0.524 2.746 3.884 -0.0282 0.9472 -1.2156 + 775SOL OW 2567 0.818 4.010 2.337 0.5648 0.8874 -0.2163 + 775SOL HW1 2568 0.897 4.053 2.368 0.5772 0.7560 -0.0691 + 775SOL HW2 2569 0.750 4.036 2.399 0.9537 -0.8134 0.9677 + 776SOL OW 2570 2.088 0.035 3.681 -0.0496 -0.1678 0.1884 + 776SOL HW1 2571 2.050 0.038 3.769 -0.8125 0.5833 -0.1594 + 776SOL HW2 2572 2.043 -0.038 3.638 -0.5380 0.2187 0.0366 + 777SOL OW 2573 4.002 2.142 0.452 -0.4216 0.1974 -0.4415 + 777SOL HW1 2574 4.057 2.144 0.530 -2.1943 1.2551 0.8033 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HW1 2592 0.804 2.669 2.881 0.7752 -0.1430 -0.3025 + 783SOL HW2 2593 0.740 2.792 2.943 0.7655 -0.5982 0.5883 + 784SOL OW 2594 1.666 1.946 2.543 -0.0554 -0.1365 -0.4142 + 784SOL HW1 2595 1.650 1.854 2.562 1.4975 -0.7548 -1.8652 + 784SOL HW2 2596 1.582 1.979 2.513 -1.2247 -0.4367 2.3971 + 785SOL OW 2597 2.423 4.433 4.003 0.0944 -0.4064 -0.3766 + 785SOL HW1 2598 2.471 4.492 4.061 -0.3678 -0.9479 0.5831 + 785SOL HW2 2599 2.480 4.357 3.994 1.0716 0.5369 -2.3166 + 786SOL OW 2600 0.746 4.221 4.294 0.1341 -0.0299 0.1415 + 786SOL HW1 2601 0.782 4.308 4.275 -1.7871 1.1928 1.8851 + 786SOL HW2 2602 0.779 4.199 4.381 -0.5278 -0.4170 0.2994 + 787SOL OW 2603 0.878 2.608 1.677 0.1607 -0.3766 -0.2763 + 787SOL HW1 2604 0.860 2.616 1.771 -0.0818 0.0187 -0.3551 + 787SOL HW2 2605 0.806 2.554 1.643 0.5347 -0.9610 -0.1454 + 788SOL OW 2606 4.569 3.131 2.613 0.5341 0.5022 -0.3511 + 788SOL HW1 2607 4.529 3.058 2.564 -0.7169 0.5540 0.5872 + 788SOL HW2 2608 4.615 3.089 2.685 -0.6774 0.6626 0.5314 + 789SOL OW 2609 0.941 2.649 2.702 -0.1733 0.1249 -0.1792 + 789SOL HW1 2610 0.934 2.653 2.606 -0.1356 -0.7183 -0.2272 + 789SOL HW2 2611 0.967 2.558 2.719 0.5338 0.4748 0.5902 + 790SOL OW 2612 1.319 3.025 3.072 -0.0066 0.0300 -0.2306 + 790SOL HW1 2613 1.326 2.951 3.013 2.1743 -0.2017 0.2984 + 790SOL HW2 2614 1.356 3.098 3.023 -0.5560 0.4113 -0.0899 + 791SOL OW 2615 1.964 2.859 3.768 -0.3537 0.3306 -0.0566 + 791SOL HW1 2616 1.959 2.951 3.795 0.1659 0.1446 0.6876 + 791SOL HW2 2617 2.005 2.862 3.682 2.9949 0.5872 1.4427 + 792SOL OW 2618 1.277 2.799 1.131 -0.2898 -0.0652 -0.2044 + 792SOL HW1 2619 1.318 2.822 1.047 1.3439 -0.1085 0.5631 + 792SOL HW2 2620 1.293 2.705 1.140 -0.6247 -0.0951 0.0673 + 793SOL OW 2621 1.170 2.665 3.894 -0.2981 0.0980 -0.3599 + 793SOL HW1 2622 1.182 2.759 3.902 0.6347 -0.1485 1.5086 + 793SOL HW2 2623 1.076 2.653 3.885 -0.5915 1.1322 1.1147 + 794SOL OW 2624 1.412 3.363 3.143 -0.2735 0.0147 -0.1813 + 794SOL HW1 2625 1.360 3.348 3.222 -0.1404 -3.1844 -0.6425 + 794SOL HW2 2626 1.503 3.357 3.172 -0.1482 2.5163 0.0535 + 795SOL OW 2627 4.229 3.714 1.787 -0.7013 -0.1324 -0.3997 + 795SOL HW1 2628 4.295 3.721 1.718 -0.1752 -3.1279 -0.2800 + 795SOL HW2 2629 4.271 3.751 1.865 0.2425 -0.5353 -0.7128 + 796SOL OW 2630 1.752 3.542 2.623 -0.1283 -0.2712 0.3395 + 796SOL HW1 2631 1.678 3.497 2.582 0.2628 -1.4433 0.8942 + 796SOL HW2 2632 1.830 3.502 2.584 0.2323 -0.2399 1.0112 + 797SOL OW 2633 4.052 2.397 3.335 -0.6186 -0.0139 -0.4057 + 797SOL HW1 2634 4.089 2.485 3.341 1.4380 -0.9773 2.6946 + 797SOL HW2 2635 3.997 2.390 3.413 1.0637 -2.2266 0.6158 + 798SOL OW 2636 4.512 1.316 2.543 0.6335 0.0103 -0.3867 + 798SOL HW1 2637 4.443 1.276 2.491 0.1475 -0.0183 0.2787 + 798SOL HW2 2638 4.517 1.262 2.622 0.6430 0.6749 0.0743 + 799SOL OW 2639 1.931 3.089 2.791 0.2821 -0.0428 0.2673 + 799SOL HW1 2640 1.934 3.005 2.837 0.3598 -0.1081 0.1421 + 799SOL HW2 2641 1.976 3.150 2.850 -2.7995 0.6956 2.0117 + 800SOL OW 2642 4.174 2.619 3.514 0.0939 0.0671 -0.0011 + 800SOL HW1 2643 4.242 2.635 3.579 0.7542 -0.5868 -0.5240 + 800SOL HW2 2644 4.139 2.706 3.495 -0.7261 0.1723 1.8797 + 801SOL OW 2645 1.128 3.422 1.743 0.1350 0.2404 0.2874 + 801SOL HW1 2646 1.146 3.511 1.713 1.7048 -0.3946 -0.7745 + 801SOL HW2 2647 1.169 3.417 1.829 -0.6134 0.7788 0.6716 + 802SOL OW 2648 4.198 2.058 2.996 -0.0905 0.1316 -0.2228 + 802SOL HW1 2649 4.140 2.132 3.015 -1.6383 -1.7614 2.7249 + 802SOL HW2 2650 4.274 2.072 3.054 0.8674 0.7559 -1.5827 + 803SOL OW 2651 2.260 4.224 1.715 -0.0927 0.8993 -0.1737 + 803SOL HW1 2652 2.238 4.155 1.777 2.0250 0.4739 0.1406 + 803SOL HW2 2653 2.180 4.275 1.706 -0.9481 -0.1201 1.5071 + 804SOL OW 2654 0.904 4.443 3.065 -0.1181 -0.4127 -0.0513 + 804SOL HW1 2655 0.989 4.486 3.060 -0.8169 1.0402 0.1313 + 804SOL HW2 2656 0.923 4.349 3.063 1.5681 -0.1127 1.3630 + 805SOL OW 2657 4.152 0.796 3.219 -0.2385 0.3397 0.2280 + 805SOL HW1 2658 4.187 0.716 3.257 -1.4699 -0.4038 -0.1837 + 805SOL HW2 2659 4.122 0.847 3.294 -1.7988 -0.7102 0.3204 + 806SOL OW 2660 1.664 0.674 2.199 0.7762 0.5825 0.2820 + 806SOL HW1 2661 1.714 0.698 2.277 1.2295 2.4732 -0.5558 + 806SOL HW2 2662 1.692 0.736 2.132 -0.0822 -0.5978 -1.2173 + 807SOL OW 2663 0.372 2.489 2.222 0.4091 0.4362 -0.2456 + 807SOL HW1 2664 0.446 2.440 2.260 0.5157 0.9948 0.2736 + 807SOL HW2 2665 0.355 2.446 2.139 0.4548 -0.5504 0.2447 + 808SOL OW 2666 1.837 2.053 3.124 -0.5363 -0.3733 0.2968 + 808SOL HW1 2667 1.873 2.103 3.197 0.9541 0.8918 -1.2512 + 808SOL HW2 2668 1.803 2.119 3.064 -0.5350 -1.3186 -0.7576 + 809SOL OW 2669 0.436 1.587 1.978 -0.0276 -0.0169 0.1220 + 809SOL HW1 2670 0.432 1.681 1.957 0.5899 -0.2690 -1.1987 + 809SOL HW2 2671 0.363 1.549 1.929 0.7888 -0.4634 -0.7796 + 810SOL OW 2672 4.339 1.495 3.342 -0.0999 0.3284 0.0047 + 810SOL HW1 2673 4.262 1.447 3.312 1.2785 -0.7961 -1.8507 + 810SOL HW2 2674 4.405 1.478 3.275 1.7111 1.4338 1.4647 + 811SOL OW 2675 0.612 3.364 2.545 0.5652 -0.0067 -0.0163 + 811SOL HW1 2676 0.580 3.342 2.633 -0.9635 -0.0340 -0.5701 + 811SOL HW2 2677 0.538 3.346 2.487 1.8573 -0.8564 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0.639 3.129 -0.0691 -0.4461 -0.0886 + 1186SOL HW1 3801 3.853 0.643 3.225 -2.1960 -2.6022 0.2642 + 1186SOL HW2 3802 3.793 0.717 3.107 -2.2521 -1.4979 0.9845 + 1187SOL OW 3803 1.385 0.244 1.838 -0.1594 -0.6197 -0.0141 + 1187SOL HW1 3804 1.395 0.307 1.909 0.1602 -0.7792 0.0802 + 1187SOL HW2 3805 1.290 0.237 1.825 -0.1732 0.5795 -0.6482 + 1188SOL OW 3806 0.168 0.154 3.314 -0.5683 -0.1634 -0.3867 + 1188SOL HW1 3807 0.245 0.134 3.261 0.4643 1.1155 0.6262 + 1188SOL HW2 3808 0.097 0.164 3.250 -0.1888 -2.5052 -1.2443 + 1189SOL OW 3809 0.369 3.824 2.640 -0.6212 0.2149 0.7292 + 1189SOL HW1 3810 0.370 3.781 2.555 -1.5552 0.1381 0.7445 + 1189SOL HW2 3811 0.278 3.852 2.651 -0.0243 2.2719 0.6664 + 1190SOL OW 3812 1.921 2.024 2.550 -0.1793 0.0493 0.0091 + 1190SOL HW1 3813 1.930 2.106 2.599 0.8685 -0.2403 0.3211 + 1190SOL HW2 3814 1.827 2.013 2.538 -0.2594 2.2300 -1.6089 + 1191SOL OW 3815 1.213 0.369 0.238 0.6299 0.7168 0.2615 + 1191SOL HW1 3816 1.126 0.389 0.203 0.2146 -0.4370 0.6500 + 1191SOL HW2 3817 1.271 0.376 0.161 -0.5892 -4.0354 -1.2316 + 1192SOL OW 3818 0.749 4.284 1.810 0.5364 0.2526 0.1190 + 1192SOL HW1 3819 0.733 4.264 1.902 0.8076 0.1901 0.1527 + 1192SOL HW2 3820 0.723 4.376 1.801 -0.5172 -0.0479 0.0112 + 1193SOL OW 3821 0.160 4.153 3.729 -0.3432 0.4607 -0.2344 + 1193SOL HW1 3822 0.193 4.233 3.687 -0.1423 0.6905 0.3543 + 1193SOL HW2 3823 0.142 4.180 3.820 1.8236 -0.7106 0.5711 + 1194SOL OW 3824 0.775 0.067 2.303 -0.3755 -0.1656 0.4603 + 1194SOL HW1 3825 0.685 0.078 2.334 -0.9599 0.9283 -1.5128 + 1194SOL HW2 3826 0.803 0.156 2.281 0.7998 -0.6376 0.0481 + 1195SOL OW 3827 0.260 3.882 4.076 -0.2766 0.8037 0.3564 + 1195SOL HW1 3828 0.203 3.943 4.031 -3.1287 -0.4643 2.1342 + 1195SOL HW2 3829 0.270 3.918 4.164 1.5870 0.9330 0.1199 + 1196SOL OW 3830 4.002 0.252 3.418 -0.0455 -0.1988 0.0709 + 1196SOL HW1 3831 4.017 0.253 3.513 0.2794 -0.5841 0.0244 + 1196SOL HW2 3832 3.981 0.161 3.399 -0.7502 -0.0001 -0.1309 + 1197SOL OW 3833 2.807 0.323 0.064 0.4776 -0.4377 0.1047 + 1197SOL HW1 3834 2.796 0.270 -0.015 -0.4120 1.3123 -0.9793 + 1197SOL HW2 3835 2.901 0.341 0.068 0.6111 -1.0536 -0.1892 + 1198SOL OW 3836 3.236 3.866 1.855 -0.0343 0.1521 -0.3459 + 1198SOL HW1 3837 3.287 3.847 1.933 -0.8767 0.2475 0.2410 + 1198SOL HW2 3838 3.294 3.846 1.782 0.5556 -0.5019 0.3027 + 1199SOL OW 3839 4.409 4.266 2.417 -0.8494 -0.5227 1.0703 + 1199SOL HW1 3840 4.396 4.262 2.323 0.4250 -2.3962 0.9441 + 1199SOL HW2 3841 4.321 4.262 2.454 -1.5248 2.6518 -0.0626 + 1200SOL OW 3842 1.333 0.203 2.543 0.3455 -1.1526 -0.0691 + 1200SOL HW1 3843 1.365 0.218 2.632 2.2375 -0.9371 -0.7610 + 1200SOL HW2 3844 1.383 0.127 2.512 -0.1251 -1.0803 -1.0193 + 1201SOL OW 3845 4.443 3.431 2.949 0.0659 0.0484 -0.4837 + 1201SOL HW1 3846 4.357 3.394 2.932 0.4631 -2.3452 2.2575 + 1201SOL HW2 3847 4.505 3.365 2.917 0.8086 -0.6952 2.3329 + 1202SOL OW 3848 3.445 1.503 1.974 -0.1297 0.6478 0.0652 + 1202SOL HW1 3849 3.355 1.471 1.962 0.2625 -0.0006 -1.2355 + 1202SOL HW2 3850 3.480 1.449 2.045 -1.2924 2.0571 1.7832 + 1203SOL OW 3851 0.391 3.080 3.590 0.2654 0.1344 0.4603 + 1203SOL HW1 3852 0.413 3.099 3.499 -0.3747 1.0285 0.4898 + 1203SOL HW2 3853 0.476 3.073 3.634 0.5821 4.0756 0.6682 + 1204SOL OW 3854 2.150 0.550 3.924 0.4983 -1.0563 -0.0750 + 1204SOL HW1 3855 2.150 0.508 3.838 -0.1649 -0.4250 -0.3856 + 1204SOL HW2 3856 2.239 0.536 3.957 1.1489 -0.1746 -1.4108 + 1205SOL OW 3857 4.283 0.397 3.566 0.1269 0.8438 0.8768 + 1205SOL HW1 3858 4.371 0.368 3.591 0.1167 0.9444 1.0323 + 1205SOL HW2 3859 4.233 0.393 3.648 0.1163 1.2738 0.8936 + 1206SOL OW 3860 0.189 0.549 0.320 0.4001 -0.1087 0.0583 + 1206SOL HW1 3861 0.137 0.503 0.256 -0.6845 1.1097 0.0486 + 1206SOL HW2 3862 0.186 0.641 0.293 -0.1276 0.4305 1.8676 + 1207SOL OW 3863 0.256 3.165 1.428 0.5147 0.1831 0.0831 + 1207SOL HW1 3864 0.247 3.229 1.499 0.1570 1.4271 -1.0609 + 1207SOL HW2 3865 0.339 3.122 1.445 0.1237 0.0147 1.6267 + 1208SOL OW 3866 1.518 0.400 3.431 0.4266 -0.2424 0.1750 + 1208SOL HW1 3867 1.435 0.382 3.475 -0.1201 0.0580 -0.7167 + 1208SOL HW2 3868 1.515 0.345 3.352 0.1051 1.4007 -0.9764 + 1209SOL OW 3869 0.252 4.254 1.617 0.0943 -0.2809 0.7072 + 1209SOL HW1 3870 0.308 4.186 1.653 2.5954 1.1493 -0.3900 + 1209SOL HW2 3871 0.303 4.334 1.624 -0.4601 0.5392 -3.2271 + 1210SOL OW 3872 0.267 3.045 0.290 -0.3712 0.1811 -0.4345 + 1210SOL HW1 3873 0.314 2.970 0.253 1.6537 0.4869 1.4383 + 1210SOL HW2 3874 0.279 3.115 0.226 1.8799 0.2909 0.0732 + 1211SOL OW 3875 2.547 3.546 3.061 -0.4597 -0.0558 -0.0793 + 1211SOL HW1 3876 2.586 3.598 3.132 0.5032 0.5800 -1.0551 + 1211SOL HW2 3877 2.453 3.550 3.078 -0.2205 -0.2490 1.3909 + 1212SOL OW 3878 0.653 0.165 3.292 -0.0616 0.0845 -0.0078 + 1212SOL HW1 3879 0.700 0.096 3.338 -0.1956 -0.0933 -0.1344 + 1212SOL HW2 3880 0.670 0.244 3.343 -0.2462 -0.1198 0.3739 + 1213SOL OW 3881 1.391 3.603 3.552 -0.0328 -0.0958 -0.2735 + 1213SOL HW1 3882 1.439 3.560 3.623 1.4543 0.8395 -0.6892 + 1213SOL HW2 3883 1.455 3.611 3.481 -1.1092 0.2311 -1.2139 + 1214SOL OW 3884 0.442 3.124 3.322 -0.1146 -0.3072 0.0702 + 1214SOL HW1 3885 0.385 3.053 3.293 -0.1007 -0.5391 0.6201 + 1214SOL HW2 3886 0.530 3.098 3.292 -0.2370 -0.1187 -0.4638 + 1215SOL OW 3887 1.030 4.118 2.826 0.5204 -0.1184 -0.3004 + 1215SOL HW1 3888 1.120 4.110 2.794 0.9842 1.5408 0.5376 + 1215SOL HW2 3889 1.036 4.094 2.919 -0.1571 -1.3397 -0.5682 + 1216SOL OW 3890 0.583 3.622 2.798 0.8880 0.6627 0.6364 + 1216SOL HW1 3891 0.580 3.629 2.703 -0.7624 0.4621 0.6527 + 1216SOL HW2 3892 0.523 3.689 2.830 0.0148 -0.4633 1.4529 + 1217SOL OW 3893 2.611 0.171 1.001 0.1473 -0.1529 0.4949 + 1217SOL HW1 3894 2.531 0.119 1.011 0.1263 0.0382 1.4643 + 1217SOL HW2 3895 2.622 0.212 1.087 0.4496 1.0239 -0.1076 + 1218SOL OW 3896 0.397 3.905 3.203 -0.1377 -0.0106 -0.2373 + 1218SOL HW1 3897 0.437 3.892 3.117 -1.1762 0.6057 -0.8258 + 1218SOL HW2 3898 0.445 3.978 3.241 -2.8575 2.9986 -2.3475 + 1219SOL OW 3899 1.684 3.539 1.950 0.3933 -0.2735 -0.1051 + 1219SOL HW1 3900 1.721 3.481 1.883 0.0416 0.4209 -0.9143 + 1219SOL HW2 3901 1.672 3.622 1.905 0.2034 0.2215 0.8482 + 1220SOL OW 3902 4.325 3.763 1.381 0.4942 -0.1662 0.8217 + 1220SOL HW1 3903 4.362 3.771 1.469 0.7595 -0.7525 0.7671 + 1220SOL HW2 3904 4.283 3.847 1.365 0.4677 -0.0470 1.4985 + 1221SOL OW 3905 0.764 4.228 2.085 -0.0303 -0.0006 0.6202 + 1221SOL HW1 3906 0.799 4.278 2.158 1.5791 0.1209 -0.2212 + 1221SOL HW2 3907 0.680 4.195 2.117 -0.7209 2.4944 1.4919 + 1222SOL OW 3908 4.196 3.421 1.918 -0.0691 -0.6049 -0.2010 + 1222SOL HW1 3909 4.182 3.358 1.988 -1.3078 0.0777 0.1864 + 1222SOL HW2 3910 4.262 3.482 1.953 -1.8588 0.6873 1.0458 + 1223SOL OW 3911 0.431 0.431 0.077 0.0649 0.8330 0.4102 + 1223SOL HW1 3912 0.497 0.402 0.140 0.6962 1.2820 -0.0359 + 1223SOL HW2 3913 0.444 0.525 0.071 -0.9780 1.0018 0.7153 + 1224SOL OW 3914 0.439 0.181 1.752 0.0885 -0.2875 -0.7965 + 1224SOL HW1 3915 0.484 0.262 1.775 -1.2081 0.0855 0.5171 + 1224SOL HW2 3916 0.407 0.195 1.663 -0.6083 0.8659 -0.3675 + 1225SOL OW 3917 1.264 4.236 3.922 -0.3844 0.5188 -0.7637 + 1225SOL HW1 3918 1.226 4.174 3.859 0.6723 -0.7885 -0.1262 + 1225SOL HW2 3919 1.233 4.205 4.007 -0.5352 1.3708 -0.5054 + 1226SOL OW 3920 1.212 3.440 2.203 -0.3061 0.3453 0.5797 + 1226SOL HW1 3921 1.186 3.501 2.134 -0.0044 2.6463 2.3993 + 1226SOL HW2 3922 1.306 3.427 2.190 -0.1507 1.1719 0.8209 + 1227SOL OW 3923 0.047 3.227 2.926 0.5938 0.5972 0.2283 + 1227SOL HW1 3924 0.021 3.173 3.001 0.3452 0.0031 -0.2870 + 1227SOL HW2 3925 0.085 3.165 2.864 0.2313 0.9996 -0.3965 + 1228SOL OW 3926 2.388 4.425 3.197 -0.2986 -0.1030 0.0860 + 1228SOL HW1 3927 2.381 4.334 3.170 0.8812 -0.3064 0.4737 + 1228SOL HW2 3928 2.382 4.475 3.115 0.8330 -0.6124 -0.3110 + 1229SOL OW 3929 2.827 2.806 3.070 -0.3711 0.3078 -0.6969 + 1229SOL HW1 3930 2.819 2.902 3.076 0.9913 0.4133 -0.4749 + 1229SOL HW2 3931 2.840 2.778 3.161 1.7298 0.1534 -1.0347 + 1230SOL OW 3932 3.786 1.627 2.478 0.1106 -0.7382 0.6476 + 1230SOL HW1 3933 3.758 1.687 2.409 -0.7290 -1.0123 0.7421 + 1230SOL HW2 3934 3.778 1.540 2.440 1.1254 -0.8055 0.5813 + 1231SOL OW 3935 1.799 3.879 4.216 0.1611 0.0525 -0.4355 + 1231SOL HW1 3936 1.790 3.783 4.216 1.9774 -0.1372 -0.3272 + 1231SOL HW2 3937 1.874 3.895 4.274 0.1349 1.5139 -0.8130 + 1232SOL OW 3938 0.049 3.810 3.211 -0.0783 0.3865 -0.0081 + 1232SOL HW1 3939 0.114 3.880 3.204 -0.6579 1.1710 2.1495 + 1232SOL HW2 3940 -0.035 3.855 3.201 -0.4312 -0.0730 0.8610 + 1233SOL OW 3941 4.532 4.160 2.845 0.0984 0.4436 0.3330 + 1233SOL HW1 3942 4.523 4.137 2.752 0.6396 0.2675 0.3261 + 1233SOL HW2 3943 4.457 4.118 2.887 1.1682 -1.4940 0.3508 + 1234SOL OW 3944 0.274 0.315 2.334 -0.4076 0.2135 -0.2118 + 1234SOL HW1 3945 0.261 0.409 2.324 0.8834 0.8224 2.9701 + 1234SOL HW2 3946 0.203 0.287 2.391 0.1585 -0.4120 0.1924 + 1235SOL OW 3947 0.635 4.037 2.567 -0.3402 0.5196 0.0631 + 1235SOL HW1 3948 0.584 4.067 2.642 -0.3928 -0.8803 0.6009 + 1235SOL HW2 3949 0.714 4.000 2.606 -0.3355 -0.1480 -0.5821 + 1236SOL OW 3950 0.866 3.717 2.334 -0.3685 0.1905 -0.2659 + 1236SOL HW1 3951 0.953 3.696 2.367 -0.4180 1.3507 0.6479 + 1236SOL HW2 3952 0.847 3.804 2.371 -2.0393 -0.1927 -0.1941 + 1237SOL OW 3953 0.247 0.292 4.512 0.3769 0.1430 -0.0804 + 1237SOL HW1 3954 0.241 0.197 4.522 0.2725 0.1488 -0.0926 + 1237SOL HW2 3955 0.305 0.321 4.583 -0.3486 0.1846 0.4981 + 1238SOL OW 3956 0.027 3.719 0.477 -0.6191 0.6508 -0.2218 + 1238SOL HW1 3957 0.044 3.725 0.571 -0.6505 -0.8269 -0.1033 + 1238SOL HW2 3958 -0.019 3.636 0.467 0.8099 0.0082 -1.7282 + 1239SOL OW 3959 1.814 0.378 3.909 0.1679 -0.2078 -0.4680 + 1239SOL HW1 3960 1.909 0.387 3.905 0.1703 -0.2993 -0.6284 + 1239SOL HW2 3961 1.784 0.399 3.821 0.0320 -0.0916 -0.3929 + 1240SOL OW 3962 2.185 4.314 3.874 -0.3700 0.1175 -0.0731 + 1240SOL HW1 3963 2.202 4.267 3.792 1.8325 1.6505 -0.5650 + 1240SOL HW2 3964 2.244 4.273 3.937 -2.1810 -1.1652 0.8048 + 1241SOL OW 3965 1.296 0.608 4.147 0.1647 -0.3781 0.5506 + 1241SOL HW1 3966 1.348 0.613 4.067 -1.1882 0.2435 -0.3034 + 1241SOL HW2 3967 1.245 0.689 4.148 0.1685 -0.3728 2.0532 + 1242SOL OW 3968 1.435 0.028 3.424 -0.7961 -0.3110 0.3547 + 1242SOL HW1 3969 1.436 -0.063 3.394 0.5242 0.2346 -1.2982 + 1242SOL HW2 3970 1.361 0.068 3.377 -1.1433 -0.4214 0.7987 + 1243SOL OW 3971 1.210 4.538 0.370 0.1078 -0.0438 0.6044 + 1243SOL HW1 3972 1.203 4.505 0.460 -1.5379 -1.4262 -0.0152 + 1243SOL HW2 3973 1.257 4.621 0.379 1.3737 -0.9366 2.5627 + 1244SOL OW 3974 2.554 0.176 4.371 -0.2187 -0.9147 -0.2703 + 1244SOL HW1 3975 2.531 0.226 4.449 -0.8835 -1.2147 -0.2739 + 1244SOL HW2 3976 2.650 0.179 4.368 -0.2233 -0.2644 0.1346 + 1245SOL OW 3977 4.338 0.064 0.785 -0.1583 -0.7448 -0.1223 + 1245SOL HW1 3978 4.306 0.112 0.708 -1.4593 0.8331 1.3650 + 1245SOL HW2 3979 4.416 0.113 0.812 -1.6225 0.7244 1.5385 + 1246SOL OW 3980 2.252 3.817 0.619 0.7584 0.1540 1.2510 + 1246SOL HW1 3981 2.252 3.733 0.665 0.0645 0.1095 1.1758 + 1246SOL HW2 3982 2.229 3.881 0.686 -2.9197 -0.2233 0.4474 + 1247SOL OW 3983 0.156 4.167 3.999 0.1531 0.2458 0.1004 + 1247SOL HW1 3984 0.065 4.193 4.012 0.3249 0.4473 0.8775 + 1247SOL HW2 3985 0.205 4.215 4.065 0.6796 -0.8000 0.4749 + 1248SOL OW 3986 0.607 0.803 4.331 -0.3115 0.3340 -0.2391 + 1248SOL HW1 3987 0.536 0.741 4.313 0.4058 -0.7086 0.3941 + 1248SOL HW2 3988 0.563 0.883 4.359 -1.2834 0.4367 -2.0375 + 1249SOL OW 3989 3.492 3.176 4.352 -0.2409 0.0448 -0.3575 + 1249SOL HW1 3990 3.587 3.188 4.356 -0.3201 0.4035 0.5497 + 1249SOL HW2 3991 3.481 3.083 4.333 0.3166 0.6272 -3.9344 + 1250SOL OW 3992 1.621 3.005 0.005 0.0393 0.4528 -0.2494 + 1250SOL HW1 3993 1.630 2.933 -0.057 -0.0536 0.4376 -0.2445 + 1250SOL HW2 3994 1.553 2.976 0.067 1.3838 -0.2920 0.9172 + 1251SOL OW 3995 1.689 0.730 3.870 0.8203 0.4094 0.0474 + 1251SOL HW1 3996 1.721 0.697 3.786 -1.4834 -1.3489 -0.1743 + 1251SOL HW2 3997 1.654 0.817 3.850 -0.7299 -0.4397 -1.0712 + 1252SOL OW 3998 4.498 3.176 3.439 -0.4765 -0.5190 0.2768 + 1252SOL HW1 3999 4.560 3.187 3.367 -0.6831 -0.4899 0.1040 + 1252SOL HW2 4000 4.441 3.252 3.434 -1.5293 -1.3461 -0.5559 + 1253SOL OW 4001 0.283 4.255 3.051 0.3020 -0.3901 -0.5050 + 1253SOL HW1 4002 0.369 4.245 3.011 0.1423 0.3466 -1.0373 + 1253SOL HW2 4003 0.264 4.348 3.045 -1.1394 -0.7453 -1.6537 + 1254SOL OW 4004 0.400 4.038 0.846 0.6715 0.3905 0.1525 + 1254SOL HW1 4005 0.480 3.989 0.865 0.2731 0.2369 1.4777 + 1254SOL HW2 4006 0.383 4.089 0.926 -2.8356 -2.7467 1.5340 + 1255SOL OW 4007 0.294 1.012 0.877 0.0716 -0.5946 -0.3430 + 1255SOL HW1 4008 0.314 1.023 0.784 -0.8473 0.4959 -0.4251 + 1255SOL HW2 4009 0.378 1.023 0.922 0.6008 -1.6157 -1.0739 + 1256SOL OW 4010 1.268 0.235 0.496 -0.5327 0.6300 0.2157 + 1256SOL HW1 4011 1.187 0.234 0.547 -0.3217 2.7751 0.6318 + 1256SOL HW2 4012 1.247 0.288 0.419 -0.9489 -2.8270 -2.1764 + 1257SOL OW 4013 1.172 3.811 0.225 -0.1359 -0.1953 0.5910 + 1257SOL HW1 4014 1.242 3.758 0.263 -0.0877 0.9964 2.2039 + 1257SOL HW2 4015 1.203 3.831 0.136 1.7098 0.5357 1.3644 + 1258SOL OW 4016 0.642 0.225 4.556 0.1325 0.3445 -0.1199 + 1258SOL HW1 4017 0.696 0.224 4.634 -1.8409 -1.2972 1.2844 + 1258SOL HW2 4018 0.662 0.143 4.511 0.5824 0.8582 -0.8719 + 1259SOL OW 4019 0.418 3.484 0.424 0.4799 -0.3540 0.4459 + 1259SOL HW1 4020 0.428 3.392 0.449 0.0804 -0.4780 0.1550 + 1259SOL HW2 4021 0.496 3.503 0.372 -0.0692 -0.8986 -0.5826 + 1260SOL OW 4022 1.163 3.318 4.506 -0.2130 -0.5864 -0.2361 + 1260SOL HW1 4023 1.070 3.324 4.482 -0.7577 -3.0868 1.0572 + 1260SOL HW2 4024 1.197 3.249 4.450 0.6833 -0.2292 -0.1313 + 1261SOL OW 4025 1.540 0.972 3.784 0.4744 -0.1696 -0.1566 + 1261SOL HW1 4026 1.465 0.995 3.838 0.4163 0.0053 -0.3089 + 1261SOL HW2 4027 1.600 1.046 3.791 -0.0073 0.3303 -1.1706 + 1262SOL OW 4028 2.126 3.638 4.292 -0.4467 0.2691 -0.1158 + 1262SOL HW1 4029 2.212 3.626 4.333 0.3717 1.1920 -1.5314 + 1262SOL HW2 4030 2.067 3.652 4.366 0.3914 -1.5777 0.9483 + 1263SOL OW 4031 4.409 2.865 3.235 -0.9210 0.0999 -0.2720 + 1263SOL HW1 4032 4.500 2.884 3.213 -0.1686 -0.5368 2.1471 + 1263SOL HW2 4033 4.389 2.785 3.186 -0.0948 0.1209 -0.6478 + 1264SOL OW 4034 0.684 4.457 3.767 -0.2760 -0.5941 -0.3854 + 1264SOL HW1 4035 0.624 4.386 3.744 -2.1453 0.0031 2.3696 + 1264SOL HW2 4036 0.678 4.519 3.694 -2.7526 -0.7213 -0.3251 + 1265SOL OW 4037 0.281 3.831 3.444 -0.0232 -1.0209 0.1578 + 1265SOL HW1 4038 0.325 3.841 3.360 0.0357 2.7198 0.5215 + 1265SOL HW2 4039 0.206 3.891 3.438 0.2938 -0.2729 2.9177 + 1266SOL OW 4040 1.332 4.058 4.553 -0.0111 -0.1003 -0.1891 + 1266SOL HW1 4041 1.359 4.090 4.639 0.7183 -0.0056 -0.4503 + 1266SOL HW2 4042 1.403 4.001 4.525 -0.5656 -0.6712 -0.4330 + 1267SOL OW 4043 1.912 4.476 2.240 0.3961 0.1823 -0.3675 + 1267SOL HW1 4044 1.955 4.529 2.173 1.2782 -1.9357 -1.5569 + 1267SOL HW2 4045 1.897 4.391 2.197 0.3702 -1.0006 1.8931 + 1268SOL OW 4046 4.175 2.765 2.911 0.3731 0.3987 -0.2990 + 1268SOL HW1 4047 4.083 2.790 2.920 0.6130 1.3896 -0.5187 + 1268SOL HW2 4048 4.172 2.671 2.895 -0.4681 -0.0097 2.0231 + 1269SOL OW 4049 2.132 4.545 4.518 0.1182 0.1956 -0.8855 + 1269SOL HW1 4050 2.042 4.577 4.510 -0.0897 0.5328 2.1797 + 1269SOL HW2 4051 2.182 4.622 4.545 0.4898 -0.8851 1.7079 + 1270SOL OW 4052 0.822 0.064 3.957 -0.0206 0.6666 0.3463 + 1270SOL HW1 4053 0.773 0.002 3.902 0.4900 1.1900 -0.7021 + 1270SOL HW2 4054 0.849 0.133 3.897 -1.9036 2.7232 1.7869 + 1271SOL OW 4055 4.316 2.604 0.021 -0.1427 0.2439 -0.5971 + 1271SOL HW1 4056 4.317 2.529 0.080 -0.0738 -0.6504 -1.7182 + 1271SOL HW2 4057 4.365 2.575 -0.055 -0.2156 1.3945 -1.0968 + 1272SOL OW 4058 0.324 0.655 3.929 0.2568 0.1380 0.9256 + 1272SOL HW1 4059 0.331 0.733 3.872 0.8564 0.9779 2.1321 + 1272SOL HW2 4060 0.330 0.581 3.868 -1.3955 1.0158 -0.3699 + 1273SOL OW 4061 2.959 3.583 0.197 -0.2798 -0.2283 0.1990 + 1273SOL HW1 4062 3.049 3.615 0.189 -0.6806 0.6567 -1.0126 + 1273SOL HW2 4063 2.930 3.615 0.282 0.1821 0.4805 0.0974 + 1274SOL OW 4064 1.090 3.983 3.387 -0.1481 0.0642 0.0266 + 1274SOL HW1 4065 1.042 3.921 3.332 -0.4894 -0.2265 0.6544 + 1274SOL HW2 4066 1.022 4.028 3.436 0.3300 -1.9669 2.6460 + 1275SOL OW 4067 2.431 4.233 4.243 -0.1955 0.4011 -0.3379 + 1275SOL HW1 4068 2.415 4.320 4.279 -1.4908 -0.3332 0.8887 + 1275SOL HW2 4069 2.352 4.213 4.192 0.7143 0.5372 -1.8374 + 1276SOL OW 4070 4.175 3.313 4.273 -0.2224 -0.6031 0.1491 + 1276SOL HW1 4071 4.181 3.266 4.356 0.7654 2.5626 1.9359 + 1276SOL HW2 4072 4.266 3.334 4.250 -0.5817 -0.3546 -1.1161 + 1277SOL OW 4073 1.189 4.423 3.711 -0.0558 -0.1553 -0.4903 + 1277SOL HW1 4074 1.253 4.488 3.737 1.9971 -1.7387 -1.4952 + 1277SOL HW2 4075 1.191 4.358 3.782 -0.3938 -0.3202 -0.6295 + 1278SOL OW 4076 0.359 4.464 2.273 0.1549 0.6045 0.1966 + 1278SOL HW1 4077 0.360 4.450 2.178 0.7053 4.6045 -0.4588 + 1278SOL HW2 4078 0.429 4.408 2.306 2.2796 1.7311 -2.2000 + 1279SOL OW 4079 0.522 0.085 2.390 0.4239 -0.7763 -0.2540 + 1279SOL HW1 4080 0.520 0.092 2.485 -1.9115 0.2517 -0.3263 + 1279SOL HW2 4081 0.443 0.036 2.368 0.1260 0.3361 -1.7435 + 1280SOL OW 4082 1.529 3.648 4.088 0.4096 -0.7548 0.1071 + 1280SOL HW1 4083 1.521 3.579 4.154 -0.6595 -1.2690 -0.5439 + 1280SOL HW2 4084 1.438 3.670 4.065 0.7470 0.3147 -0.2696 + 1281SOL OW 4085 1.635 4.095 4.181 0.0630 -0.2557 0.1739 + 1281SOL HW1 4086 1.620 4.089 4.087 -1.7852 -0.8667 0.4832 + 1281SOL HW2 4087 1.674 4.011 4.204 -1.7253 -1.0735 0.3179 + 1282SOL OW 4088 2.989 3.918 4.240 -0.1393 -0.1829 0.3459 + 1282SOL HW1 4089 2.925 3.942 4.173 1.9436 -0.0586 -1.6698 + 1282SOL HW2 4090 2.954 3.956 4.321 -3.1973 -1.1792 -0.4447 + 1283SOL OW 4091 1.466 3.508 3.824 0.3133 -0.4043 0.3399 + 1283SOL HW1 4092 1.466 3.423 3.867 -1.9245 0.2340 1.7141 + 1283SOL HW2 4093 1.452 3.571 3.896 1.9651 1.1419 -0.6328 + 1284SOL OW 4094 1.496 3.300 3.988 0.4085 -0.1302 0.0451 + 1284SOL HW1 4095 1.455 3.297 4.074 0.3451 -0.0786 0.0166 + 1284SOL HW2 4096 1.590 3.310 4.006 0.5315 -1.3313 0.1281 + 1285SOL OW 4097 1.172 2.344 0.883 -0.4537 0.3180 -0.0385 + 1285SOL HW1 4098 1.123 2.365 0.962 -1.6389 -0.4371 -0.5764 + 1285SOL HW2 4099 1.259 2.318 0.915 -0.7756 0.4690 0.9701 + 1286SOL OW 4100 2.006 0.441 2.184 0.0380 -0.2056 -0.3905 + 1286SOL HW1 4101 2.070 0.376 2.212 0.7040 1.0600 1.1241 + 1286SOL HW2 4102 1.922 0.406 2.212 0.1645 -1.3084 -1.3199 + 1287SOL OW 4103 1.602 0.487 0.437 0.9615 0.5160 -0.3299 + 1287SOL HW1 4104 1.547 0.462 0.363 -0.4766 -0.5457 1.0738 + 1287SOL HW2 4105 1.659 0.412 0.451 0.1465 0.0846 0.6523 + 1288SOL OW 4106 2.089 1.329 1.889 -0.0969 0.2077 0.6321 + 1288SOL HW1 4107 2.027 1.390 1.850 0.1160 -1.1943 -2.0624 + 1288SOL HW2 4108 2.163 1.384 1.917 -0.5665 1.3746 -0.3585 + 1289SOL OW 4109 1.586 2.023 0.402 0.4511 0.3822 -0.0677 + 1289SOL HW1 4110 1.577 1.953 0.466 -0.0844 -0.1374 -0.6926 + 1289SOL HW2 4111 1.667 2.002 0.355 0.8251 0.7444 0.4168 + 1290SOL OW 4112 2.544 1.832 0.581 -0.0385 0.2742 0.0172 + 1290SOL HW1 4113 2.542 1.895 0.652 -0.7620 -2.3480 2.4458 + 1290SOL HW2 4114 2.617 1.773 0.603 0.8217 0.3841 -2.3330 + 1291SOL OW 4115 3.864 1.314 4.007 -0.5477 0.1417 -0.3350 + 1291SOL HW1 4116 3.790 1.375 4.004 -1.2637 -0.6691 0.7231 + 1291SOL HW2 4117 3.832 1.239 4.056 0.6778 -0.6402 -0.7057 + 1292SOL OW 4118 2.953 0.510 0.323 -0.0880 -0.0790 -0.9287 + 1292SOL HW1 4119 2.913 0.517 0.409 0.3018 1.1327 -0.8448 + 1292SOL HW2 4120 2.970 0.600 0.296 2.9381 -0.5831 -0.8169 + 1293SOL OW 4121 4.153 1.575 0.652 -0.0988 -0.1015 -0.5218 + 1293SOL HW1 4122 4.137 1.495 0.602 -0.8652 -0.8466 0.8738 + 1293SOL HW2 4123 4.218 1.550 0.717 1.4813 1.0643 -1.6130 + 1294SOL OW 4124 1.934 1.564 0.486 -0.2452 0.5131 0.3715 + 1294SOL HW1 4125 1.848 1.522 0.483 0.3626 -0.9031 1.8480 + 1294SOL HW2 4126 1.972 1.547 0.399 -0.3399 -1.3312 0.6657 + 1295SOL OW 4127 2.659 1.018 2.483 0.2018 -0.2558 -0.5267 + 1295SOL HW1 4128 2.722 1.075 2.438 -0.4583 0.5985 -0.3809 + 1295SOL HW2 4129 2.641 1.063 2.566 0.4641 -1.1984 0.0487 + 1296SOL OW 4130 2.608 1.889 1.115 0.1103 -0.4419 0.9351 + 1296SOL HW1 4131 2.615 1.795 1.135 1.3951 -0.1601 1.9588 + 1296SOL HW2 4132 2.535 1.919 1.169 1.1277 -0.4357 2.3376 + 1297SOL OW 4133 2.724 1.238 0.812 -0.6261 0.0388 0.0415 + 1297SOL HW1 4134 2.732 1.199 0.900 -0.5747 0.7811 0.3684 + 1297SOL HW2 4135 2.774 1.319 0.818 -0.3293 -0.0784 -0.7864 + 1298SOL OW 4136 2.892 0.878 1.202 0.0112 -0.1486 -0.4435 + 1298SOL HW1 4137 2.849 0.940 1.259 0.3831 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1.571 1.160 1.0066 1.9213 -1.2500 + 1467SOL HW2 4645 2.463 1.564 1.143 1.1800 -0.7973 -1.9549 + 1468SOL OW 4646 3.300 0.498 0.863 -0.3953 0.5557 0.2590 + 1468SOL HW1 4647 3.328 0.552 0.789 -1.3895 -1.0380 -1.3159 + 1468SOL HW2 4648 3.205 0.507 0.866 -0.3130 1.0891 1.7455 + 1469SOL OW 4649 2.891 0.723 0.018 -0.0049 -0.3443 -0.2717 + 1469SOL HW1 4650 2.908 0.664 -0.056 0.6157 -0.9138 0.3291 + 1469SOL HW2 4651 2.796 0.736 0.016 -0.3084 -2.3627 0.3580 + 1470SOL OW 4652 1.869 2.256 0.785 0.2528 -0.5415 0.1175 + 1470SOL HW1 4653 1.867 2.161 0.772 0.7910 -0.7000 1.1177 + 1470SOL HW2 4654 1.779 2.279 0.806 -0.2277 -0.5671 -1.8205 + 1471SOL OW 4655 3.414 3.630 1.816 -0.4828 0.5653 0.0642 + 1471SOL HW1 4656 3.337 3.643 1.761 -1.1318 1.8448 1.2502 + 1471SOL HW2 4657 3.472 3.703 1.793 -0.0680 0.1949 -0.0709 + 1472SOL OW 4658 0.531 1.910 1.337 0.4514 0.1406 -0.2965 + 1472SOL HW1 4659 0.455 1.955 1.375 0.0219 -2.0295 1.5391 + 1472SOL HW2 4660 0.566 1.971 1.273 -1.7945 1.9055 0.1148 + 1473SOL OW 4661 1.065 1.947 0.584 -0.4290 -0.0207 -0.0378 + 1473SOL HW1 4662 1.116 2.023 0.559 1.0708 -0.7197 0.8509 + 1473SOL HW2 4663 1.048 1.958 0.678 1.5090 -1.7212 0.5623 + 1474SOL OW 4664 1.833 0.923 1.394 0.3850 -0.6871 0.2846 + 1474SOL HW1 4665 1.783 0.842 1.380 2.4293 -2.1799 1.2778 + 1474SOL HW2 4666 1.773 0.981 1.440 -1.0191 -1.7425 -0.1787 + 1475SOL OW 4667 2.194 3.014 0.818 0.0132 -0.3375 -0.3698 + 1475SOL HW1 4668 2.183 3.017 0.913 0.2361 -3.5059 -0.1710 + 1475SOL HW2 4669 2.125 2.954 0.788 0.0093 0.5447 -2.2019 + 1476SOL OW 4670 2.714 0.985 0.755 0.8357 0.7603 -0.3626 + 1476SOL HW1 4671 2.717 1.081 0.749 -0.5265 0.7657 -1.3884 + 1476SOL HW2 4672 2.762 0.964 0.835 1.6096 2.2643 -0.4154 + 1477SOL OW 4673 3.264 2.086 0.406 -0.1158 -0.0830 -0.3141 + 1477SOL HW1 4674 3.265 2.051 0.317 -0.8287 0.2229 -0.4458 + 1477SOL HW2 4675 3.333 2.038 0.451 1.4479 0.9975 -1.4928 + 1478SOL OW 4676 0.768 1.009 0.667 -0.5228 -0.3985 0.4080 + 1478SOL HW1 4677 0.762 0.937 0.729 -2.7820 -1.6282 -1.1803 + 1478SOL HW2 4678 0.845 0.989 0.614 -1.2897 -1.7855 -0.1901 + 1479SOL OW 4679 1.856 1.887 1.106 -0.1888 -0.1617 -0.2257 + 1479SOL HW1 4680 1.884 1.979 1.115 -0.8900 -0.0418 0.8384 + 1479SOL HW2 4681 1.761 1.891 1.109 -0.3153 -0.7245 -2.3318 + 1480SOL OW 4682 2.365 1.670 1.638 -0.4299 0.5055 -0.0675 + 1480SOL HW1 4683 2.372 1.744 1.578 0.0960 -0.3147 -1.0342 + 1480SOL HW2 4684 2.347 1.710 1.723 1.4950 1.8618 -0.2432 + 1481SOL OW 4685 3.676 4.386 3.043 0.1676 0.2731 0.0956 + 1481SOL HW1 4686 3.638 4.446 3.107 -0.4664 -1.1068 1.0311 + 1481SOL HW2 4687 3.626 4.305 3.053 1.5052 -0.6662 -0.6358 + 1482SOL OW 4688 3.234 0.605 1.550 -0.2132 0.2358 -0.2134 + 1482SOL HW1 4689 3.294 0.540 1.513 -1.2974 -0.9292 0.0545 + 1482SOL HW2 4690 3.286 0.685 1.553 0.1582 0.2028 -3.5531 + 1483SOL OW 4691 4.245 1.231 0.581 -0.1658 -0.2523 0.0099 + 1483SOL HW1 4692 4.173 1.274 0.536 -0.6791 -0.7142 0.3838 + 1483SOL HW2 4693 4.204 1.159 0.629 -0.0535 1.6564 3.1726 + 1484SOL OW 4694 1.305 0.532 1.908 0.5948 0.1689 0.1606 + 1484SOL HW1 4695 1.398 0.535 1.931 0.0478 1.5422 2.3545 + 1484SOL HW2 4696 1.299 0.582 1.827 1.7362 0.2221 0.0944 + 1485SOL OW 4697 3.583 2.162 0.193 -0.3398 -0.2625 0.1432 + 1485SOL HW1 4698 3.526 2.085 0.186 1.3922 -1.5384 -0.0706 + 1485SOL HW2 4699 3.624 2.154 0.279 1.1954 -0.5123 -0.6158 + 1486SOL OW 4700 3.523 3.415 0.813 -0.1920 0.3333 0.5447 + 1486SOL HW1 4701 3.615 3.417 0.790 -0.3397 1.2969 0.0255 + 1486SOL HW2 4702 3.518 3.455 0.900 -0.2171 0.9888 0.2415 + 1487SOL OW 4703 3.616 0.648 0.484 0.1879 -0.3354 -1.0037 + 1487SOL HW1 4704 3.672 0.575 0.509 -0.2625 0.2703 1.9770 + 1487SOL HW2 4705 3.554 0.611 0.421 1.9126 -1.7545 -1.8974 + 1488SOL OW 4706 1.915 1.476 3.523 -0.1351 -0.4736 -0.0872 + 1488SOL HW1 4707 1.849 1.545 3.518 -0.7801 -1.0797 -0.0377 + 1488SOL HW2 4708 1.877 1.410 3.581 0.5151 -0.8322 -0.0580 + 1489SOL OW 4709 3.707 2.168 1.614 0.1925 0.4626 -0.0691 + 1489SOL HW1 4710 3.697 2.254 1.654 -0.0140 0.7805 -0.7861 + 1489SOL HW2 4711 3.665 2.108 1.674 0.0408 0.9103 0.2738 + 1490SOL OW 4712 2.869 3.327 4.266 -0.0996 -0.5739 0.2912 + 1490SOL HW1 4713 2.897 3.414 4.236 2.4505 -1.0169 1.2080 + 1490SOL HW2 4714 2.929 3.267 4.222 0.5827 -1.5740 2.5472 + 1491SOL OW 4715 2.866 1.648 4.471 0.4608 -0.1531 -0.1302 + 1491SOL HW1 4716 2.895 1.596 4.546 0.8509 -0.2459 -0.3453 + 1491SOL HW2 4717 2.860 1.586 4.399 -0.2461 -0.1272 -0.0935 + 1492SOL OW 4718 4.304 2.194 2.106 -0.5392 0.3061 -0.0345 + 1492SOL HW1 4719 4.377 2.187 2.168 -1.0745 -0.3053 0.5406 + 1492SOL HW2 4720 4.344 2.226 2.025 0.3562 0.0587 0.3034 + 1493SOL OW 4721 2.149 0.765 4.298 0.1808 -0.6515 -0.5192 + 1493SOL HW1 4722 2.120 0.844 4.345 -0.6188 -0.3189 -1.5379 + 1493SOL HW2 4723 2.243 0.761 4.314 0.4104 1.0849 -1.2838 + 1494SOL OW 4724 3.347 1.665 0.186 0.8575 -0.4934 0.1162 + 1494SOL HW1 4725 3.432 1.666 0.143 0.5653 -1.8406 -0.5402 + 1494SOL HW2 4726 3.288 1.627 0.121 -0.6312 2.1050 -0.1068 + 1495SOL OW 4727 2.776 1.481 1.106 -0.2244 0.6753 -0.1728 + 1495SOL HW1 4728 2.729 1.432 1.039 0.9263 -1.2501 0.3837 + 1495SOL HW2 4729 2.868 1.475 1.079 0.1920 0.2942 1.3019 + 1496SOL OW 4730 1.195 0.604 2.180 0.4203 -0.0741 0.2076 + 1496SOL HW1 4731 1.244 0.570 2.105 2.7178 1.8248 0.7673 + 1496SOL HW2 4732 1.243 0.571 2.256 -0.9307 -0.6105 0.8533 + 1497SOL OW 4733 1.990 4.319 1.750 -0.4175 -0.0466 0.9150 + 1497SOL HW1 4734 1.979 4.410 1.778 0.0731 -0.1349 1.4134 + 1497SOL HW2 4735 1.905 4.278 1.769 -1.8349 1.1197 -2.5605 + 1498SOL OW 4736 2.721 0.816 3.360 0.1948 -0.2454 -0.1132 + 1498SOL HW1 4737 2.679 0.902 3.370 0.9915 0.4390 -2.4071 + 1498SOL HW2 4738 2.680 0.779 3.283 -1.1115 -2.5505 1.6215 + 1499SOL OW 4739 4.464 0.420 2.715 -0.1096 -0.0580 -0.5070 + 1499SOL HW1 4740 4.488 0.417 2.807 1.8014 0.2345 -0.9837 + 1499SOL HW2 4741 4.370 0.400 2.714 0.4157 -2.8313 1.2439 + 1500SOL OW 4742 3.148 1.881 1.498 -0.5021 -0.0314 0.1365 + 1500SOL HW1 4743 3.155 1.820 1.425 0.5701 0.6777 -0.3660 + 1500SOL HW2 4744 3.140 1.967 1.456 -0.9798 0.2713 0.8452 + 1501SOL OW 4745 2.995 0.919 2.516 -0.2005 0.0591 -0.2740 + 1501SOL HW1 4746 3.024 0.994 2.464 -0.9887 0.7112 0.2028 + 1501SOL HW2 4747 3.071 0.896 2.569 0.3913 -0.1812 -1.2235 + 1502SOL OW 4748 2.221 4.161 3.665 -0.0574 0.1634 0.2129 + 1502SOL HW1 4749 2.210 4.084 3.720 -0.6796 0.0256 -0.1060 + 1502SOL HW2 4750 2.222 4.126 3.575 -0.8595 0.5812 0.0387 + 1503SOL OW 4751 2.927 0.739 0.787 0.2252 0.2137 -0.1330 + 1503SOL HW1 4752 2.896 0.808 0.846 1.3026 0.5945 -0.0024 + 1503SOL HW2 4753 2.999 0.779 0.738 0.7102 -0.7438 -0.2256 + 1504SOL OW 4754 1.967 0.894 2.566 0.0777 0.1223 -0.6425 + 1504SOL HW1 4755 2.050 0.847 2.568 0.7195 1.1902 -1.8214 + 1504SOL HW2 4756 1.950 0.916 2.658 1.5962 0.7508 -0.5001 + 1505SOL OW 4757 2.423 2.704 0.072 0.6547 -0.6402 0.3628 + 1505SOL HW1 4758 2.511 2.705 0.111 0.5777 -1.0536 0.5565 + 1505SOL HW2 4759 2.366 2.675 0.144 -0.0277 2.1858 1.0210 + 1506SOL OW 4760 2.519 0.767 2.510 0.1182 -0.7671 -0.0503 + 1506SOL HW1 4761 2.571 0.847 2.513 0.9749 -1.2101 -2.1588 + 1506SOL HW2 4762 2.437 0.793 2.468 0.2304 -0.8996 -0.3549 + 1507SOL OW 4763 2.731 1.611 2.051 -0.4607 -0.9177 -0.0646 + 1507SOL HW1 4764 2.656 1.553 2.042 -0.7335 -0.3186 -1.7800 + 1507SOL HW2 4765 2.696 1.699 2.037 0.2905 -0.4948 0.6551 + 1508SOL OW 4766 1.522 4.322 3.825 0.5791 -0.1525 0.6657 + 1508SOL HW1 4767 1.587 4.383 3.791 0.0674 0.0175 -0.0111 + 1508SOL HW2 4768 1.456 4.377 3.866 0.0839 -0.2523 -0.0022 + 1509SOL OW 4769 3.926 0.405 2.452 0.3103 0.3694 0.0839 + 1509SOL HW1 4770 3.866 0.388 2.525 0.4007 2.3663 0.6401 + 1509SOL HW2 4771 3.999 0.452 2.491 1.2834 -0.2231 -0.9706 + 1510SOL OW 4772 3.081 1.692 3.339 -0.2661 0.2375 -0.4599 + 1510SOL HW1 4773 3.146 1.653 3.281 1.2558 0.4459 1.0967 + 1510SOL HW2 4774 3.028 1.618 3.368 0.5336 -0.2062 -0.1326 + 1511SOL OW 4775 1.876 1.515 1.828 -0.5138 -0.1899 0.6060 + 1511SOL HW1 4776 1.781 1.526 1.821 -0.1651 1.7895 -2.1055 + 1511SOL HW2 4777 1.906 1.593 1.874 -0.1136 -0.3514 0.6204 + 1512SOL OW 4778 2.837 1.055 1.935 -0.1552 -0.3514 0.1328 + 1512SOL HW1 4779 2.807 1.017 2.017 0.7729 -1.4239 -0.0166 + 1512SOL HW2 4780 2.813 0.991 1.868 -2.0791 1.0983 -0.6131 + 1513SOL OW 4781 1.400 1.987 2.483 0.0438 0.0771 0.0107 + 1513SOL HW1 4782 1.344 1.935 2.540 -1.2214 0.5986 -0.7259 + 1513SOL HW2 4783 1.389 1.947 2.396 2.0984 -0.8368 0.1322 + 1514SOL OW 4784 2.913 1.193 1.494 0.0762 -0.1712 -0.5073 + 1514SOL HW1 4785 2.993 1.170 1.446 1.1667 -0.6818 1.4974 + 1514SOL HW2 4786 2.902 1.287 1.477 1.5576 0.0850 -0.1570 + 1515SOL OW 4787 2.403 0.349 4.077 0.3379 -0.1712 -0.0666 + 1515SOL HW1 4788 2.471 0.321 4.017 0.0016 2.0617 -1.5625 + 1515SOL HW2 4789 2.444 0.419 4.129 -1.1019 2.0499 -1.8181 + 1516SOL OW 4790 1.650 1.050 2.162 -0.1927 -0.0884 -0.1415 + 1516SOL HW1 4791 1.567 1.098 2.163 0.4401 1.0538 -0.6064 + 1516SOL HW2 4792 1.716 1.119 2.153 0.8112 -0.9783 0.3798 + 1517SOL OW 4793 4.133 2.197 1.308 -0.3481 -0.2446 -0.3027 + 1517SOL HW1 4794 4.085 2.273 1.341 -2.4257 -1.4126 -0.5405 + 1517SOL HW2 4795 4.122 2.200 1.213 0.2732 -0.3629 -0.3790 + 1518SOL OW 4796 3.540 1.103 1.937 -0.1548 -0.0881 -0.1406 + 1518SOL HW1 4797 3.612 1.164 1.953 -2.2443 2.2312 0.9059 + 1518SOL HW2 4798 3.534 1.053 2.018 -2.2088 2.4894 1.3865 + 1519SOL OW 4799 3.650 0.361 2.528 -0.0398 0.6368 0.1880 + 1519SOL HW1 4800 3.636 0.446 2.487 -1.8672 0.6276 0.7590 + 1519SOL HW2 4801 3.589 0.359 2.602 -0.1759 -1.2354 0.0576 + 1520SOL OW 4802 2.483 2.167 2.882 0.2608 -0.4956 -0.5741 + 1520SOL HW1 4803 2.402 2.141 2.838 -0.0721 1.0549 -0.8745 + 1520SOL HW2 4804 2.550 2.111 2.842 -0.4027 -0.6780 -1.4469 + 1521SOL OW 4805 1.420 1.088 2.415 0.3458 -0.9260 0.4347 + 1521SOL HW1 4806 1.329 1.063 2.406 -0.5207 1.6133 1.7344 + 1521SOL HW2 4807 1.441 1.136 2.335 -0.1181 0.4252 1.1239 + 1522SOL OW 4808 2.683 0.965 4.005 0.3084 -0.2274 0.3237 + 1522SOL HW1 4809 2.732 1.010 3.937 0.7099 -0.8308 0.2003 + 1522SOL HW2 4810 2.682 1.026 4.079 -1.1214 0.8965 -0.5917 + 1523SOL OW 4811 1.932 3.861 2.319 -0.0905 -0.2830 -0.0886 + 1523SOL HW1 4812 1.853 3.905 2.351 -0.6993 -0.7338 -0.9444 + 1523SOL HW2 4813 1.905 3.819 2.237 0.7131 -1.5018 0.2559 + 1524SOL OW 4814 0.142 1.037 3.860 0.2112 0.0096 -0.2056 + 1524SOL HW1 4815 0.061 1.083 3.838 -0.7367 -1.6208 -0.2239 + 1524SOL HW2 4816 0.202 1.106 3.890 -0.2573 1.5994 -2.7466 + 1525SOL OW 4817 2.933 1.578 2.242 -0.3255 0.4102 0.1380 + 1525SOL HW1 4818 2.859 1.599 2.186 -0.8259 -1.0614 0.2094 + 1525SOL HW2 4819 2.960 1.662 2.280 -0.7158 1.2352 -1.3887 + 1526SOL OW 4820 3.247 2.090 1.729 -0.6269 0.1476 -0.8458 + 1526SOL HW1 4821 3.327 2.045 1.704 -0.3524 0.1039 0.0831 + 1526SOL HW2 4822 3.185 2.019 1.749 -0.8591 0.1813 -1.4347 + 1527SOL OW 4823 1.606 0.165 0.274 -0.3954 -0.1714 0.3343 + 1527SOL HW1 4824 1.587 0.082 0.317 -2.2682 0.3930 0.6465 + 1527SOL HW2 4825 1.536 0.174 0.208 0.8790 0.2573 -0.9872 + 1528SOL OW 4826 3.282 2.439 2.668 0.0684 0.0442 0.5919 + 1528SOL HW1 4827 3.290 2.350 2.633 -0.5266 -0.5886 2.0354 + 1528SOL HW2 4828 3.372 2.467 2.682 0.2479 -0.6043 0.7810 + 1529SOL OW 4829 0.279 1.991 3.457 0.0513 -0.1172 0.3619 + 1529SOL HW1 4830 0.279 1.963 3.365 -0.6442 1.8485 -0.2633 + 1529SOL HW2 4831 0.370 2.018 3.474 -0.1033 0.7754 -0.1709 + 1530SOL OW 4832 2.398 0.133 1.331 0.1800 -0.2031 0.3201 + 1530SOL HW1 4833 2.404 0.228 1.319 0.8657 -0.2662 0.0842 + 1530SOL HW2 4834 2.336 0.104 1.264 0.7788 -0.0363 -0.3279 + 1531SOL OW 4835 3.553 1.907 1.465 0.5916 -0.7630 -0.5581 + 1531SOL HW1 4836 3.520 1.952 1.543 1.1926 -0.7171 -0.3294 + 1531SOL HW2 4837 3.508 1.823 1.465 0.9979 -0.9851 0.1460 + 1532SOL OW 4838 2.974 1.777 3.753 0.3641 0.9121 0.0161 + 1532SOL HW1 4839 2.885 1.796 3.781 0.6124 2.3167 -0.0985 + 1532SOL HW2 4840 3.015 1.863 3.744 0.8397 0.4285 -2.8498 + 1533SOL OW 4841 2.821 0.175 4.373 0.3538 0.4243 -0.3686 + 1533SOL HW1 4842 2.880 0.224 4.315 -0.9095 0.1420 -1.9333 + 1533SOL HW2 4843 2.867 0.092 4.390 2.7852 2.2685 2.7825 + 1534SOL OW 4844 2.581 0.446 3.159 0.1078 0.2106 0.2448 + 1534SOL HW1 4845 2.585 0.542 3.160 -0.1152 0.2216 1.1854 + 1534SOL HW2 4846 2.606 0.422 3.071 -2.5474 1.2392 -0.8507 + 1535SOL OW 4847 2.876 1.526 3.669 0.0133 0.2703 0.1188 + 1535SOL HW1 4848 2.845 1.496 3.754 -0.6841 0.1824 -0.1658 + 1535SOL HW2 4849 2.911 1.614 3.686 -2.3012 1.2377 0.0707 + 1536SOL OW 4850 2.137 0.508 2.666 0.1285 -0.2713 -0.3224 + 1536SOL HW1 4851 2.165 0.580 2.610 0.4433 0.8716 1.2624 + 1536SOL HW2 4852 2.203 0.440 2.653 -0.7191 -0.6949 -2.6005 + 1537SOL OW 4853 2.142 1.491 2.436 0.4804 0.8163 0.0485 + 1537SOL HW1 4854 2.116 1.401 2.415 -0.6030 0.8183 1.3556 + 1537SOL HW2 4855 2.101 1.545 2.368 0.4015 0.4207 -0.2180 + 1538SOL OW 4856 2.367 0.894 2.810 0.3426 0.1978 -0.0101 + 1538SOL HW1 4857 2.317 0.897 2.892 -2.7011 -1.4061 -1.7132 + 1538SOL HW2 4858 2.378 0.985 2.785 -3.9928 0.6248 -0.8016 + 1539SOL OW 4859 1.808 0.824 0.170 0.3199 -0.0495 0.1885 + 1539SOL HW1 4860 1.738 0.775 0.127 -0.2896 0.2847 0.7859 + 1539SOL HW2 4861 1.889 0.788 0.134 -0.0975 -1.9434 1.0706 + 1540SOL OW 4862 1.934 2.763 3.506 0.5979 -0.4793 0.2929 + 1540SOL HW1 4863 1.879 2.722 3.440 0.2514 1.3733 -0.5847 + 1540SOL HW2 4864 2.023 2.734 3.486 0.5525 0.4517 -1.2695 + 1541SOL OW 4865 4.029 0.295 2.755 0.1333 0.5889 -0.0006 + 1541SOL HW1 4866 4.077 0.376 2.741 1.8177 -0.4948 -0.5992 + 1541SOL HW2 4867 4.096 0.228 2.770 -1.2678 -0.4139 2.1003 + 1542SOL OW 4868 3.189 1.467 1.925 -0.3554 0.6358 -0.3591 + 1542SOL HW1 4869 3.113 1.507 1.965 -1.7839 0.0633 -2.4374 + 1542SOL HW2 4870 3.158 1.384 1.891 1.7021 -0.5860 0.6014 + 1543SOL OW 4871 2.051 3.769 2.872 0.3042 0.5147 -0.0483 + 1543SOL HW1 4872 2.037 3.816 2.955 -0.9031 -1.2948 0.8031 + 1543SOL HW2 4873 1.965 3.768 2.830 0.3328 -0.8307 -0.1012 + 1544SOL OW 4874 2.274 1.937 2.510 0.0040 -0.0791 0.4375 + 1544SOL HW1 4875 2.186 1.911 2.484 0.6314 -2.0556 0.1880 + 1544SOL HW2 4876 2.319 1.957 2.428 0.0888 -0.0842 0.4822 + 1545SOL OW 4877 2.017 1.891 3.004 -0.3925 0.2603 0.3806 + 1545SOL HW1 4878 1.962 1.955 3.048 -0.5972 -0.1094 0.6660 + 1545SOL HW2 4879 1.979 1.882 2.916 0.2955 1.3405 -0.0340 + 1546SOL OW 4880 3.097 0.366 0.051 0.3352 0.4852 0.1630 + 1546SOL HW1 4881 3.143 0.308 -0.010 0.1647 0.1714 0.3312 + 1546SOL HW2 4882 3.133 0.453 0.033 -0.1105 0.4841 -0.7671 + 1547SOL OW 4883 2.792 2.436 1.219 -0.2070 0.3580 -0.4969 + 1547SOL HW1 4884 2.795 2.365 1.155 1.4224 0.1562 -0.2040 + 1547SOL HW2 4885 2.736 2.403 1.289 0.0332 -0.3943 -0.6542 + 1548SOL OW 4886 3.457 0.763 1.528 0.2006 0.3831 -0.6094 + 1548SOL HW1 4887 3.511 0.725 1.597 -1.3164 -0.9687 -0.1419 + 1548SOL HW2 4888 3.499 0.736 1.446 -0.8010 -2.2879 -0.2900 + 1549SOL OW 4889 2.278 1.033 0.062 0.4974 -0.0594 -0.4428 + 1549SOL HW1 4890 2.368 1.030 0.030 0.4136 1.0126 -0.7915 + 1549SOL HW2 4891 2.258 0.942 0.086 1.7733 -0.2499 -0.0622 + 1550SOL OW 4892 2.686 0.386 3.657 -0.5566 -0.3686 0.1322 + 1550SOL HW1 4893 2.698 0.472 3.698 -1.0435 -0.5106 0.5809 + 1550SOL HW2 4894 2.632 0.403 3.580 0.7279 -0.0354 -0.7105 + 1551SOL OW 4895 3.774 0.454 0.599 0.7547 0.2142 0.0208 + 1551SOL HW1 4896 3.702 0.392 0.613 0.7490 0.3920 0.7741 + 1551SOL HW2 4897 3.839 0.403 0.551 -1.0177 0.8310 -3.1489 + 1552SOL OW 4898 3.610 4.368 1.335 -0.1695 0.1177 -0.1272 + 1552SOL HW1 4899 3.614 4.282 1.295 -0.0043 -0.1525 0.4596 + 1552SOL HW2 4900 3.692 4.375 1.384 0.1399 0.8944 -0.7506 + 1553SOL OW 4901 2.416 1.520 2.062 -0.0171 0.3367 0.0997 + 1553SOL HW1 4902 2.435 1.459 1.991 -0.1336 -0.7942 1.0217 + 1553SOL HW2 4903 2.348 1.578 2.027 -0.4031 -0.4974 -0.5428 + 1554SOL OW 4904 1.436 0.836 2.768 0.0373 0.1387 0.6534 + 1554SOL HW1 4905 1.532 0.840 2.768 -0.0023 1.4973 -0.1992 + 1554SOL HW2 4906 1.414 0.804 2.681 -0.3362 1.9710 0.0561 + 1555SOL OW 4907 3.964 3.446 3.062 -0.0976 -0.4181 0.1941 + 1555SOL HW1 4908 3.889 3.434 3.120 -2.0164 -1.3938 -2.3788 + 1555SOL HW2 4909 4.038 3.409 3.110 -1.8398 -2.3189 1.5220 + 1556SOL OW 4910 2.296 4.013 1.881 0.0627 -0.0019 -0.4985 + 1556SOL HW1 4911 2.224 3.973 1.931 0.7384 1.4793 1.6956 + 1556SOL HW2 4912 2.373 3.961 1.905 0.6199 1.4897 1.0138 + 1557SOL OW 4913 2.716 4.211 2.558 0.5733 0.2317 -0.5028 + 1557SOL HW1 4914 2.706 4.233 2.465 -0.2002 1.1124 -0.2211 + 1557SOL HW2 4915 2.627 4.209 2.592 0.8129 -0.7305 0.0836 + 1558SOL OW 4916 1.416 0.740 2.479 -0.1491 -0.2350 -0.2046 + 1558SOL HW1 4917 1.376 0.658 2.450 -0.9396 0.0257 0.1325 + 1558SOL HW2 4918 1.492 0.751 2.421 -0.4089 -0.8698 -0.6785 + 1559SOL OW 4919 1.660 0.129 3.947 -0.8059 -0.2748 -0.2026 + 1559SOL HW1 4920 1.737 0.185 3.941 -0.7746 0.0114 2.4180 + 1559SOL HW2 4921 1.690 0.051 3.994 -1.7774 -0.7923 -0.4247 + 1560SOL OW 4922 2.137 1.492 2.816 0.0468 0.1668 -0.4794 + 1560SOL HW1 4923 2.044 1.473 2.818 -0.0216 0.5393 -0.0501 + 1560SOL HW2 4924 2.154 1.541 2.896 0.1881 1.9878 -1.5902 + 1561SOL OW 4925 1.872 3.967 3.222 -0.0881 0.0073 0.1609 + 1561SOL HW1 4926 1.931 4.027 3.176 0.4148 0.4839 1.4098 + 1561SOL HW2 4927 1.820 3.928 3.152 0.9970 0.3426 -0.8680 + 1562SOL OW 4928 3.344 4.058 1.212 0.0687 0.3192 0.4740 + 1562SOL HW1 4929 3.287 3.989 1.179 0.0334 1.0035 -0.9168 + 1562SOL HW2 4930 3.288 4.136 1.217 0.9969 1.1406 -1.4586 + 1563SOL OW 4931 3.688 1.823 2.272 -0.1114 0.3223 -0.1289 + 1563SOL HW1 4932 3.705 1.807 2.179 0.6179 0.1092 0.0443 + 1563SOL HW2 4933 3.615 1.886 2.272 1.9356 2.7659 -0.8839 + 1564SOL OW 4934 1.822 1.210 1.889 0.1282 -0.3887 -0.2771 + 1564SOL HW1 4935 1.910 1.236 1.915 -0.5415 0.8817 0.7712 + 1564SOL HW2 4936 1.826 1.204 1.794 1.0638 0.7373 -0.3178 + 1565SOL OW 4937 1.333 3.480 1.932 -0.4522 0.2263 -0.2601 + 1565SOL HW1 4938 1.422 3.470 1.966 -0.1850 -0.2915 -1.1157 + 1565SOL HW2 4939 1.337 3.560 1.879 -0.8826 1.0632 0.9247 + 1566SOL OW 4940 3.227 1.122 4.196 -0.2193 0.2384 -0.0891 + 1566SOL HW1 4941 3.146 1.107 4.148 1.1368 -0.6395 -2.1872 + 1566SOL HW2 4942 3.258 1.034 4.220 -1.1613 0.6970 2.9179 + 1567SOL OW 4943 2.712 1.426 2.987 -0.2474 -0.1541 0.3225 + 1567SOL HW1 4944 2.622 1.403 3.011 -0.9659 -0.8820 -2.7474 + 1567SOL HW2 4945 2.711 1.425 2.891 2.7518 1.0179 0.2412 + 1568SOL OW 4946 1.533 0.774 1.301 -0.5047 0.2033 0.5645 + 1568SOL HW1 4947 1.471 0.797 1.370 -1.1771 -1.5692 0.5719 + 1568SOL HW2 4948 1.604 0.729 1.347 0.1936 1.1379 0.3999 + 1569SOL OW 4949 1.942 0.398 2.803 -0.0003 0.2696 -0.1326 + 1569SOL HW1 4950 1.990 0.448 2.738 0.0670 0.8372 0.3523 + 1569SOL HW2 4951 2.005 0.383 2.874 0.3743 -1.6098 -0.8257 + 1570SOL OW 4952 2.158 0.234 3.989 0.2083 0.6993 -0.2152 + 1570SOL HW1 4953 2.252 0.246 3.998 0.0229 2.3343 -0.4505 + 1570SOL HW2 4954 2.121 0.272 4.069 -0.0961 -2.4328 1.2382 + 1571SOL OW 4955 2.449 4.157 2.146 0.1512 -0.2752 -0.3313 + 1571SOL HW1 4956 2.420 4.217 2.077 -1.2450 -0.4704 0.0751 + 1571SOL HW2 4957 2.472 4.077 2.099 0.6667 0.0963 -0.7239 + 1572SOL OW 4958 2.463 4.266 2.672 0.3080 -0.4416 -0.3736 + 1572SOL HW1 4959 2.420 4.279 2.587 1.2662 0.1420 -0.7775 + 1572SOL HW2 4960 2.404 4.209 2.721 -1.2216 0.8778 -0.6826 + 1573SOL OW 4961 2.961 1.621 1.846 -0.2902 -0.7354 0.3890 + 1573SOL HW1 4962 2.907 1.616 1.925 -1.2623 0.2426 -0.1972 + 1573SOL HW2 4963 2.909 1.576 1.779 -1.0310 1.3684 -0.5048 + 1574SOL OW 4964 0.222 0.265 2.719 0.1979 0.2719 0.2888 + 1574SOL HW1 4965 0.287 0.210 2.677 -2.6404 -3.1192 0.0565 + 1574SOL HW2 4966 0.154 0.277 2.653 -2.5237 -1.9483 2.5155 + 1575SOL OW 4967 2.214 0.832 1.531 0.0078 -0.3443 0.4360 + 1575SOL HW1 4968 2.187 0.902 1.472 -0.4402 -1.1787 -0.3592 + 1575SOL HW2 4969 2.187 0.862 1.618 1.2648 1.1869 0.3310 + 1576SOL OW 4970 0.723 1.119 2.102 -0.6689 -0.1563 0.7269 + 1576SOL HW1 4971 0.630 1.136 2.088 -0.1449 0.5650 -2.0916 + 1576SOL HW2 4972 0.759 1.203 2.132 -0.7277 -0.1449 0.7653 + 1577SOL OW 4973 2.664 1.841 3.479 -0.3053 -0.5947 -0.3410 + 1577SOL HW1 4974 2.703 1.910 3.425 -2.0335 0.4000 -0.3873 + 1577SOL HW2 4975 2.640 1.772 3.417 2.0459 -1.5529 -0.2099 + 1578SOL OW 4976 3.596 1.281 0.525 -0.1179 0.2752 -0.3991 + 1578SOL HW1 4977 3.563 1.350 0.582 0.2975 1.0264 -1.0602 + 1578SOL HW2 4978 3.526 1.215 0.524 -0.3816 0.5421 0.4744 + 1579SOL OW 4979 2.012 4.498 2.485 0.0250 -0.7543 0.0248 + 1579SOL HW1 4980 1.967 4.482 2.403 -1.5139 1.4761 0.3911 + 1579SOL HW2 4981 2.101 4.468 2.470 -1.3396 -4.4826 -0.9709 + 1580SOL OW 4982 2.916 1.126 3.023 0.0551 -0.2335 0.5574 + 1580SOL HW1 4983 2.891 1.179 3.098 -3.6372 1.0593 -1.4597 + 1580SOL HW2 4984 2.937 1.189 2.954 0.8259 -1.3925 -0.3141 + 1581SOL OW 4985 3.932 0.733 2.534 0.6519 0.1037 -0.6193 + 1581SOL HW1 4986 3.852 0.697 2.573 0.4882 -0.2147 -1.2428 + 1581SOL HW2 4987 4.002 0.700 2.590 0.3801 0.0176 -0.3263 + 1582SOL OW 4988 3.644 0.146 3.457 0.0938 0.3745 -0.2814 + 1582SOL HW1 4989 3.640 0.138 3.553 0.6201 1.0481 -0.1964 + 1582SOL HW2 4990 3.729 0.185 3.440 -0.6807 1.8350 -0.9142 + 1583SOL OW 4991 2.630 2.010 1.719 0.3663 0.0762 0.7827 + 1583SOL HW1 4992 2.553 2.035 1.667 -0.3895 -1.5673 1.0748 + 1583SOL HW2 4993 2.660 2.091 1.759 -0.8009 0.8529 0.0952 + 1584SOL OW 4994 2.997 1.889 2.922 0.5563 0.4017 -0.2111 + 1584SOL HW1 4995 2.930 1.957 2.924 1.9254 1.7716 1.4777 + 1584SOL HW2 4996 2.961 1.820 2.867 -1.3322 2.0268 -1.0524 + 1585SOL OW 4997 2.551 0.121 2.700 0.4324 0.0925 -0.2339 + 1585SOL HW1 4998 2.646 0.112 2.711 0.4277 -1.8508 -1.5235 + 1585SOL HW2 4999 2.535 0.098 2.608 -1.2866 0.4472 -0.0449 + 1586SOL OW 5000 1.751 2.391 4.220 0.0923 0.8472 -0.3822 + 1586SOL HW1 5001 1.822 2.380 4.157 0.6110 0.7908 0.2131 + 1586SOL HW2 5002 1.672 2.396 4.166 0.2284 -1.8580 -0.9391 + 1587SOL OW 5003 3.818 1.614 1.973 -0.2320 -0.5735 -0.6182 + 1587SOL HW1 5004 3.780 1.529 1.951 0.6837 -1.0482 -0.3752 + 1587SOL HW2 5005 3.907 1.594 2.002 -0.1974 0.4119 -0.0317 + 1588SOL OW 5006 3.280 0.254 2.894 0.1615 0.4019 -0.0138 + 1588SOL HW1 5007 3.340 0.212 2.956 0.6745 0.0493 -0.7398 + 1588SOL HW2 5008 3.227 0.313 2.948 -0.3014 -0.8859 0.9635 + 1589SOL OW 5009 2.153 4.406 3.347 0.4259 -0.2495 0.3732 + 1589SOL HW1 5010 2.092 4.423 3.275 0.3020 -1.3679 0.2029 + 1589SOL HW2 5011 2.240 4.412 3.307 0.3697 -0.4796 0.2179 + 1590SOL OW 5012 2.504 2.072 3.429 0.3888 0.3108 -0.4972 + 1590SOL HW1 5013 2.539 2.001 3.483 2.4841 0.6467 -1.3507 + 1590SOL HW2 5014 2.465 2.133 3.491 1.3312 -0.0968 0.5027 + 1591SOL OW 5015 2.869 1.261 1.759 -0.2040 0.1642 0.2787 + 1591SOL HW1 5016 2.932 1.237 1.690 0.3601 1.5759 0.2823 + 1591SOL HW2 5017 2.848 1.178 1.801 1.4206 -0.3874 0.0752 + 1592SOL OW 5018 1.967 0.068 3.922 -0.2252 0.8776 -0.2324 + 1592SOL HW1 5019 2.035 0.131 3.946 2.0065 -0.0823 -3.5181 + 1592SOL HW2 5020 2.003 -0.017 3.948 -1.7385 0.6489 1.1667 + 1593SOL OW 5021 2.338 1.566 2.621 -0.1531 0.4405 -0.6308 + 1593SOL HW1 5022 2.279 1.534 2.553 0.3084 -2.2214 0.1677 + 1593SOL HW2 5023 2.297 1.539 2.703 1.4758 -0.2523 -0.0249 + 1594SOL OW 5024 3.177 1.146 2.929 0.6582 0.0917 0.0468 + 1594SOL HW1 5025 3.152 1.237 2.946 -0.0488 0.0617 -0.7875 + 1594SOL HW2 5026 3.255 1.132 2.983 0.5255 1.0621 0.5032 + 1595SOL OW 5027 2.169 0.065 2.164 0.2495 0.0118 -0.3140 + 1595SOL HW1 5028 2.226 0.084 2.239 1.5954 0.6038 -1.4690 + 1595SOL HW2 5029 2.096 0.126 2.174 -0.2149 -0.7503 1.1820 + 1596SOL OW 5030 2.004 1.847 2.335 -0.1994 0.2926 0.2149 + 1596SOL HW1 5031 1.976 1.889 2.416 1.1236 0.5406 0.5485 + 1596SOL HW2 5032 2.004 1.918 2.270 1.3664 0.6837 0.6228 + 1597SOL OW 5033 2.979 1.093 4.070 0.0768 -0.2170 0.2011 + 1597SOL HW1 5034 3.031 1.140 4.005 0.4762 -1.5698 -0.4720 + 1597SOL HW2 5035 2.905 1.151 4.087 0.0117 0.2108 -1.4037 + 1598SOL OW 5036 2.353 1.833 4.500 0.1080 -0.1786 0.1858 + 1598SOL HW1 5037 2.429 1.789 4.461 -0.5351 -1.1950 0.0426 + 1598SOL HW2 5038 2.316 1.884 4.429 -0.4051 -1.1443 -0.2593 + 1599SOL OW 5039 3.920 0.100 3.072 0.0936 -0.1505 0.9090 + 1599SOL HW1 5040 3.862 0.173 3.049 -0.7086 -1.2567 -0.6272 + 1599SOL HW2 5041 3.912 0.093 3.168 0.9736 2.4137 1.1971 + 1600SOL OW 5042 2.548 4.233 4.530 0.2184 0.5400 -0.5387 + 1600SOL HW1 5043 2.486 4.183 4.476 -0.9652 -1.9534 2.8948 + 1600SOL HW2 5044 2.492 4.293 4.579 0.6996 -0.2710 1.0419 + 1601SOL OW 5045 4.023 4.276 3.688 0.4352 0.2353 0.0524 + 1601SOL HW1 5046 4.061 4.191 3.668 0.9838 1.0821 -2.6462 + 1601SOL HW2 5047 3.953 4.257 3.751 1.5277 -1.9965 0.6434 + 1602SOL OW 5048 0.030 0.334 2.498 -0.0666 -0.1894 0.7936 + 1602SOL HW1 5049 -0.030 0.296 2.433 0.0553 -0.2419 0.7125 + 1602SOL HW2 5050 -0.027 0.385 2.555 -0.2666 -0.6891 1.0446 + 1603SOL OW 5051 2.611 0.947 2.176 -0.4015 -0.1859 -0.4623 + 1603SOL HW1 5052 2.651 0.974 2.259 3.0942 0.8600 -2.3608 + 1603SOL HW2 5053 2.552 1.019 2.153 1.1233 1.1185 -0.4302 + 1604SOL OW 5054 1.224 3.132 1.977 -0.4717 0.6333 0.9662 + 1604SOL HW1 5055 1.284 3.087 1.917 -1.1367 1.7289 -0.5349 + 1604SOL HW2 5056 1.222 3.076 2.055 1.1102 -0.3335 0.3370 + 1605SOL OW 5057 2.117 1.487 3.339 0.3083 0.2191 -0.5759 + 1605SOL HW1 5058 2.105 1.563 3.282 -0.2094 0.3001 -0.3580 + 1605SOL HW2 5059 2.048 1.495 3.405 0.6248 -0.1162 -0.2016 + 1606SOL OW 5060 2.258 1.118 3.376 0.0527 0.1014 0.1811 + 1606SOL HW1 5061 2.218 1.172 3.308 0.5198 0.4315 0.1633 + 1606SOL HW2 5062 2.320 1.062 3.329 0.0052 -0.0235 0.2685 + 1607SOL OW 5063 4.382 4.087 3.772 0.4808 0.2399 0.2134 + 1607SOL HW1 5064 4.471 4.077 3.807 0.7834 0.5979 -0.4460 + 1607SOL HW2 5065 4.331 4.119 3.847 0.5660 -1.4090 1.0062 + 1608SOL OW 5066 1.095 3.625 2.423 0.1530 -0.6665 -0.3644 + 1608SOL HW1 5067 1.144 3.628 2.505 2.0396 -0.2013 -1.4729 + 1608SOL HW2 5068 1.091 3.532 2.401 0.2567 -0.7355 -0.0957 + 1609SOL OW 5069 2.369 0.222 3.124 -0.6584 0.6430 0.4901 + 1609SOL HW1 5070 2.434 0.292 3.129 0.2748 -0.2622 1.4177 + 1609SOL HW2 5071 2.409 0.157 3.066 0.8794 -1.5045 3.7788 + 1610SOL OW 5072 2.304 1.047 2.469 -0.2971 0.4107 0.3306 + 1610SOL HW1 5073 2.272 1.109 2.533 1.8860 0.4883 1.4062 + 1610SOL HW2 5074 2.342 1.101 2.399 1.7069 0.3395 1.3209 + 1611SOL OW 5075 2.576 2.466 3.631 -0.4943 0.1811 0.1119 + 1611SOL HW1 5076 2.540 2.380 3.653 1.2092 -0.3045 1.0713 + 1611SOL HW2 5077 2.588 2.510 3.716 0.4443 0.6175 -0.2384 + 1612SOL OW 5078 3.302 1.521 4.027 0.1044 0.1972 0.1162 + 1612SOL HW1 5079 3.371 1.510 3.962 -0.4022 2.3277 -0.8074 + 1612SOL HW2 5080 3.336 1.586 4.088 0.2016 -1.1080 1.4992 + 1613SOL OW 5081 2.835 1.156 0.218 0.2793 0.1917 0.3264 + 1613SOL HW1 5082 2.800 1.094 0.282 -1.7998 1.2623 0.2489 + 1613SOL HW2 5083 2.758 1.191 0.174 1.5540 1.3996 -0.9806 + 1614SOL OW 5084 3.457 1.618 1.479 0.2492 -0.1640 -0.1330 + 1614SOL HW1 5085 3.399 1.602 1.554 0.2856 0.7174 0.0951 + 1614SOL HW2 5086 3.544 1.599 1.512 -0.0115 -2.8155 -0.8693 + 1615SOL OW 5087 2.546 2.263 0.545 -0.5665 0.4126 -0.6755 + 1615SOL HW1 5088 2.590 2.210 0.612 1.6098 0.1251 -2.2604 + 1615SOL HW2 5089 2.457 2.229 0.541 -0.0936 -1.0028 0.5431 + 1616SOL OW 5090 2.223 0.363 1.399 0.1760 0.3718 -0.3636 + 1616SOL HW1 5091 2.130 0.348 1.385 0.2391 0.0870 -0.4797 + 1616SOL HW2 5092 2.233 0.371 1.494 0.2717 -1.1929 -0.2259 + 1617SOL OW 5093 2.007 4.558 3.182 -0.6177 -0.0904 0.1407 + 1617SOL HW1 5094 2.013 4.653 3.193 1.2284 -0.1775 0.1656 + 1617SOL HW2 5095 2.019 4.544 3.088 0.3471 -0.3507 0.2911 + 1618SOL OW 5096 2.496 1.484 4.498 0.1057 0.1942 0.1389 + 1618SOL HW1 5097 2.513 1.570 4.460 0.9632 0.3380 0.8281 + 1618SOL HW2 5098 2.407 1.462 4.469 -0.0172 1.1884 -0.2604 + 1619SOL OW 5099 3.089 0.228 3.713 -0.1003 0.0529 0.4509 + 1619SOL HW1 5100 3.038 0.151 3.736 -0.9463 -0.1162 -1.8050 + 1619SOL HW2 5101 3.035 0.302 3.742 -0.6172 -0.1676 0.0673 + 1620SOL OW 5102 1.103 0.992 1.522 0.0347 -0.7342 0.0679 + 1620SOL HW1 5103 1.013 0.969 1.545 -0.6152 1.5582 -0.0382 + 1620SOL HW2 5104 1.099 1.085 1.499 2.2300 -0.8785 -1.0418 + 1621SOL OW 5105 2.944 3.114 4.008 -0.2378 -0.1956 0.4296 + 1621SOL HW1 5106 2.901 3.036 3.972 1.6768 -1.5279 0.9756 + 1621SOL HW2 5107 2.970 3.164 3.931 -1.5464 -0.0304 0.0758 + 1622SOL OW 5108 2.387 0.820 3.404 0.9789 -0.5133 -0.1414 + 1622SOL HW1 5109 2.394 0.810 3.310 1.5046 -2.7812 0.1269 + 1622SOL HW2 5110 2.352 0.737 3.436 3.5958 -0.9099 1.9356 + 1623SOL OW 5111 3.050 1.164 2.078 -0.0835 0.0764 0.1830 + 1623SOL HW1 5112 2.981 1.132 2.019 0.3530 -0.1680 -0.2008 + 1623SOL HW2 5113 3.132 1.149 2.029 0.4066 -1.5354 1.4495 + 1624SOL OW 5114 1.672 1.052 2.500 0.0157 0.0809 0.0184 + 1624SOL HW1 5115 1.581 1.074 2.481 -0.6271 -1.7786 0.7963 + 1624SOL HW2 5116 1.670 0.959 2.525 2.0239 0.1709 0.6543 + 1625SOL OW 5117 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OW 5876 3.520 1.595 3.808 -0.1029 0.6117 -0.3170 + 1878SOL HW1 5877 3.550 1.506 3.791 -1.8030 0.2824 -1.6761 + 1878SOL HW2 5878 3.549 1.646 3.732 0.0434 1.0276 0.0121 + 1879SOL OW 5879 0.024 2.336 1.032 0.8761 0.0401 0.2639 + 1879SOL HW1 5880 -0.066 2.304 1.044 0.9679 0.0707 1.0957 + 1879SOL HW2 5881 0.046 2.313 0.942 -0.2499 0.7335 -0.1987 + 1880SOL OW 5882 3.467 3.071 1.358 0.4547 -0.0830 0.9298 + 1880SOL HW1 5883 3.560 3.071 1.336 0.3894 1.8723 0.5437 + 1880SOL HW2 5884 3.456 3.148 1.416 -1.4250 1.4530 -1.3612 + 1881SOL OW 5885 4.355 4.090 1.095 0.8678 -0.0960 -0.0412 + 1881SOL HW1 5886 4.395 4.177 1.096 1.2866 -0.2575 -1.6417 + 1881SOL HW2 5887 4.317 4.082 1.007 0.7766 -1.4953 0.1129 + 1882SOL OW 5888 3.836 2.779 1.799 0.0504 -0.1999 0.2026 + 1882SOL HW1 5889 3.836 2.694 1.842 -1.0699 0.0382 0.6663 + 1882SOL HW2 5890 3.906 2.772 1.733 0.2023 -1.3461 0.4767 + 1883SOL OW 5891 3.488 4.048 0.185 0.5309 0.1867 -0.1780 + 1883SOL HW1 5892 3.530 4.055 0.271 1.9702 -0.2235 -0.8413 + 1883SOL HW2 5893 3.394 4.050 0.204 0.8382 -0.2597 1.4358 + 1884SOL OW 5894 4.466 3.367 4.140 0.6500 0.1991 -0.3127 + 1884SOL HW1 5895 4.513 3.442 4.177 1.7467 -1.8702 2.6906 + 1884SOL HW2 5896 4.529 3.326 4.081 -0.4166 2.3251 -3.0772 + 1885SOL OW 5897 3.322 3.019 0.412 0.3185 0.2998 0.1482 + 1885SOL HW1 5898 3.253 2.952 0.417 1.9523 -1.4086 0.1132 + 1885SOL HW2 5899 3.365 3.016 0.497 3.0230 -1.5748 -1.2342 + 1886SOL OW 5900 3.755 3.583 2.382 0.0738 -0.3522 -0.1077 + 1886SOL HW1 5901 3.679 3.586 2.325 0.1247 0.0399 -0.1515 + 1886SOL HW2 5902 3.830 3.579 2.322 0.1493 0.4758 -0.0727 + 1887SOL OW 5903 2.289 2.699 4.229 0.1779 -0.0520 -0.1477 + 1887SOL HW1 5904 2.374 2.744 4.238 0.1012 -0.1143 0.9130 + 1887SOL HW2 5905 2.228 2.769 4.205 0.8878 -0.3236 -2.9060 + 1888SOL OW 5906 2.880 2.773 0.607 -0.2431 0.4720 -0.2633 + 1888SOL HW1 5907 2.826 2.837 0.560 -1.1593 -0.0284 0.1058 + 1888SOL HW2 5908 2.850 2.779 0.697 -0.6915 -0.8668 -0.3264 + 1889SOL OW 5909 3.226 1.859 0.709 -0.1363 -0.0362 0.2297 + 1889SOL HW1 5910 3.315 1.873 0.741 -0.4407 1.7026 0.3707 + 1889SOL HW2 5911 3.179 1.939 0.734 -0.6336 0.9954 -3.6054 + 1890SOL OW 5912 2.979 4.059 1.640 -0.3149 0.2861 -0.0424 + 1890SOL HW1 5913 2.915 4.042 1.570 0.7844 -2.1425 -0.5368 + 1890SOL HW2 5914 2.930 4.045 1.721 -1.0617 0.9975 -0.3693 + 1891SOL OW 5915 2.462 3.233 1.048 0.6800 -0.1267 0.4589 + 1891SOL HW1 5916 2.494 3.144 1.035 1.1622 0.3879 -2.1984 + 1891SOL HW2 5917 2.425 3.258 0.964 -0.5734 1.7495 1.5297 + 1892SOL OW 5918 0.502 1.723 0.043 0.2582 0.1840 0.0090 + 1892SOL HW1 5919 0.563 1.769 -0.015 -0.5013 1.1731 -0.0224 + 1892SOL HW2 5920 0.464 1.654 -0.011 -0.8881 1.4726 -0.8650 + 1893SOL OW 5921 3.611 3.380 0.310 0.4205 -0.4620 -0.1425 + 1893SOL HW1 5922 3.601 3.452 0.247 -2.2542 -0.8009 -0.1552 + 1893SOL HW2 5923 3.611 3.301 0.256 1.2045 -0.5920 0.0437 + 1894SOL OW 5924 3.703 3.197 1.346 0.3659 0.0728 -0.6664 + 1894SOL HW1 5925 3.706 3.216 1.252 0.6520 -1.9190 -1.0815 + 1894SOL HW2 5926 3.678 3.280 1.387 0.1983 0.9420 -2.5045 + 1895SOL OW 5927 3.604 2.974 1.064 1.0291 0.0096 0.1060 + 1895SOL HW1 5928 3.593 3.063 1.098 0.0299 -0.3027 0.6200 + 1895SOL HW2 5929 3.660 2.984 0.988 0.6225 1.1296 -0.0475 + 1896SOL OW 5930 3.616 2.927 2.629 -0.7576 -0.2638 -0.5412 + 1896SOL HW1 5931 3.561 2.851 2.645 0.0504 -0.4722 1.4135 + 1896SOL HW2 5932 3.627 2.929 2.534 -1.2759 -2.2281 -0.6659 + 1897SOL OW 5933 1.742 3.020 0.968 0.3710 -0.3683 0.2971 + 1897SOL HW1 5934 1.783 2.950 1.019 -0.7693 -1.6869 -0.5472 + 1897SOL HW2 5935 1.811 3.085 0.956 1.2295 -0.9987 1.7483 + 1898SOL OW 5936 0.199 2.485 1.182 -0.0055 0.1320 0.5115 + 1898SOL HW1 5937 0.182 2.424 1.110 0.3382 1.9995 -1.1911 + 1898SOL HW2 5938 0.120 2.482 1.236 0.6147 -2.9596 1.3424 + 1899SOL OW 5939 3.182 2.458 0.571 0.3345 -0.2826 0.2790 + 1899SOL HW1 5940 3.183 2.477 0.665 -1.4544 1.9687 -0.1020 + 1899SOL HW2 5941 3.092 2.431 0.553 1.0116 -2.0224 -0.5547 + 1900SOL OW 5942 4.522 4.191 4.348 -0.4311 0.7762 -0.1647 + 1900SOL HW1 5943 4.573 4.252 4.295 2.0505 1.0977 2.5087 + 1900SOL HW2 5944 4.497 4.240 4.426 1.0469 -1.3713 1.7175 + 1901SOL OW 5945 3.653 2.339 4.375 0.3141 0.4005 0.0207 + 1901SOL HW1 5946 3.671 2.314 4.466 0.2273 -1.5120 -0.4577 + 1901SOL HW2 5947 3.577 2.397 4.381 -1.0688 -1.4508 1.0193 + 1902SOL OW 5948 2.140 2.743 1.327 0.2746 -0.0047 -0.1852 + 1902SOL HW1 5949 2.167 2.666 1.277 -0.2800 -0.9727 0.9655 + 1902SOL HW2 5950 2.218 2.769 1.376 -0.5659 -2.2957 2.5020 + 1903SOL OW 5951 2.346 2.518 4.428 0.0484 -0.3350 -0.1873 + 1903SOL HW1 5952 2.318 2.570 4.353 -1.8095 -0.2994 0.5007 + 1903SOL HW2 5953 2.386 2.581 4.487 -1.4745 0.2232 0.2908 + 1904SOL OW 5954 3.348 2.328 1.751 0.0759 0.3813 0.3827 + 1904SOL HW1 5955 3.311 2.240 1.752 -0.0651 0.4413 0.6912 + 1904SOL HW2 5956 3.353 2.353 1.843 0.6211 0.4861 0.3258 + 1905SOL OW 5957 3.116 2.488 1.671 0.2679 0.1117 0.1541 + 1905SOL HW1 5958 3.195 2.438 1.692 2.5473 4.1747 1.8123 + 1905SOL HW2 5959 3.050 2.455 1.733 1.5160 -1.2372 0.8072 + 1906SOL OW 5960 1.207 1.557 1.103 -0.7763 -0.7948 -0.5924 + 1906SOL HW1 5961 1.298 1.541 1.075 -0.4739 -0.2990 0.0930 + 1906SOL HW2 5962 1.200 1.653 1.105 -1.2503 -0.8358 -0.4296 + 1907SOL OW 5963 3.274 2.300 3.929 0.3998 0.1939 -0.0387 + 1907SOL HW1 5964 3.345 2.326 3.987 -0.8223 0.3981 1.4030 + 1907SOL HW2 5965 3.258 2.209 3.950 0.0004 0.2465 -0.1107 + 1908SOL OW 5966 4.493 1.785 4.294 0.3951 0.3188 -0.1683 + 1908SOL HW1 5967 4.413 1.813 4.338 0.3022 -1.0822 0.6033 + 1908SOL HW2 5968 4.463 1.731 4.220 0.6132 -0.4552 0.2960 + 1909SOL OW 5969 2.447 3.622 2.763 -0.3582 -1.0807 -0.5070 + 1909SOL HW1 5970 2.468 3.694 2.822 1.2717 -1.8513 -0.1262 + 1909SOL HW2 5971 2.431 3.547 2.820 -0.8241 -1.3376 -0.9584 + 1910SOL OW 5972 2.893 3.687 1.738 0.1291 -0.8147 -0.0926 + 1910SOL HW1 5973 2.804 3.656 1.757 -0.3295 0.9284 0.7078 + 1910SOL HW2 5974 2.928 3.714 1.822 1.1763 -0.8657 -0.5071 + 1911SOL OW 5975 1.901 2.619 1.382 -0.0174 -0.5636 -0.4328 + 1911SOL HW1 5976 1.870 2.608 1.472 0.7099 -1.2549 -0.2585 + 1911SOL HW2 5977 1.959 2.696 1.387 1.1476 -1.4489 -0.0020 + 1912SOL OW 5978 3.181 2.379 3.676 -0.0149 0.7452 -0.4796 + 1912SOL HW1 5979 3.215 2.359 3.763 1.2881 -0.1072 -1.1708 + 1912SOL HW2 5980 3.086 2.390 3.689 -0.1473 -1.5267 0.6982 + 1913SOL OW 5981 2.330 3.299 4.548 -0.0222 -0.0964 -0.0556 + 1913SOL HW1 5982 2.246 3.333 4.579 -0.7780 -0.7841 -1.3069 + 1913SOL HW2 5983 2.331 3.319 4.455 1.2898 0.0579 -0.0189 + 1914SOL OW 5984 3.903 3.318 0.494 0.1374 0.2463 -0.4251 + 1914SOL HW1 5985 3.895 3.411 0.514 1.3071 0.2846 -0.0635 + 1914SOL HW2 5986 3.915 3.314 0.400 -1.4770 0.3486 -0.6415 + 1915SOL OW 5987 1.632 1.774 0.881 0.2190 -0.2159 0.0055 + 1915SOL HW1 5988 1.683 1.845 0.919 -0.4601 0.3567 -0.1319 + 1915SOL HW2 5989 1.684 1.695 0.897 1.0291 0.3256 0.0608 + 1916SOL OW 5990 2.062 1.508 0.245 -0.0812 -1.1332 -0.6327 + 1916SOL HW1 5991 2.154 1.487 0.263 -0.3700 -1.1359 0.9741 + 1916SOL HW2 5992 2.062 1.602 0.227 -0.0864 -0.5392 2.1354 + 1917SOL OW 5993 3.142 3.026 1.312 -0.2285 -0.2013 -0.0701 + 1917SOL HW1 5994 3.152 3.020 1.217 2.9854 3.9005 -0.1164 + 1917SOL HW2 5995 3.195 2.954 1.346 -2.7272 -2.7298 -1.3252 + 1918SOL OW 5996 4.180 3.280 0.398 -0.3291 0.4615 -0.4781 + 1918SOL HW1 5997 4.179 3.365 0.441 -1.9601 0.8172 -1.1568 + 1918SOL HW2 5998 4.114 3.288 0.329 -1.2499 -1.6946 0.1230 + 1919SOL OW 5999 2.681 3.509 1.069 -0.0040 0.2269 -0.3017 + 1919SOL HW1 6000 2.601 3.479 1.024 -0.0546 2.1737 -1.5776 + 1919SOL HW2 6001 2.694 3.446 1.139 -0.5484 -2.2921 -2.3949 + 1920SOL OW 6002 3.068 0.297 1.050 0.1206 0.1125 -0.2420 + 1920SOL HW1 6003 3.081 0.382 1.008 -0.9083 0.2852 -0.2265 + 1920SOL HW2 6004 3.057 0.236 0.978 1.6574 -0.1628 -0.2736 + 1921SOL OW 6005 1.498 3.587 4.516 -0.6119 0.4576 0.5995 + 1921SOL HW1 6006 1.482 3.585 4.611 0.1358 0.9522 0.7358 + 1921SOL HW2 6007 1.583 3.545 4.505 -0.7063 0.3861 0.1458 + 1922SOL OW 6008 2.198 3.511 0.538 -0.2010 -0.4308 0.7881 + 1922SOL HW1 6009 2.290 3.506 0.564 1.1178 -0.6840 -3.4271 + 1922SOL HW2 6010 2.168 3.420 0.536 0.7632 -0.7550 -1.7208 + 1923SOL OW 6011 2.205 2.950 4.444 0.7635 0.4612 0.3152 + 1923SOL HW1 6012 2.298 2.972 4.448 0.1396 2.9039 2.4882 + 1923SOL HW2 6013 2.187 2.909 4.529 -0.4964 1.4860 0.5465 + 1924SOL OW 6014 2.126 2.216 1.275 0.6997 0.9617 0.3797 + 1924SOL HW1 6015 2.188 2.243 1.342 -0.2966 -2.1409 2.6605 + 1924SOL HW2 6016 2.140 2.122 1.264 -0.6967 0.9786 -2.1567 + 1925SOL OW 6017 2.548 2.627 0.656 0.2213 0.0284 -0.1975 + 1925SOL HW1 6018 2.477 2.681 0.691 1.8005 1.1455 1.3598 + 1925SOL HW2 6019 2.591 2.590 0.733 0.9895 -1.0917 -1.1381 + 1926SOL OW 6020 2.208 3.602 0.198 -0.2023 -0.2609 -0.1560 + 1926SOL HW1 6021 2.170 3.580 0.283 -1.5892 -0.7476 -0.8903 + 1926SOL HW2 6022 2.297 3.568 0.202 0.5471 1.7381 1.9598 + 1927SOL OW 6023 3.603 2.506 1.475 0.3025 0.3916 0.7614 + 1927SOL HW1 6024 3.689 2.549 1.472 0.7926 -0.6181 0.0348 + 1927SOL HW2 6025 3.609 2.446 1.549 0.9722 -1.1907 -0.5374 + 1928SOL OW 6026 2.692 3.431 0.778 -0.6622 0.2896 -0.3009 + 1928SOL HW1 6027 2.766 3.445 0.719 -0.1382 0.6692 0.4490 + 1928SOL HW2 6028 2.726 3.452 0.865 -0.8969 -2.0321 0.3835 + 1929SOL OW 6029 2.120 2.179 0.268 -0.0274 -0.2350 0.2761 + 1929SOL HW1 6030 2.207 2.140 0.253 0.9770 0.6447 3.5320 + 1929SOL HW2 6031 2.072 2.112 0.316 -0.2172 0.3476 0.9019 + 1930SOL OW 6032 3.654 3.835 0.535 -0.7184 0.7599 0.1508 + 1930SOL HW1 6033 3.590 3.896 0.498 -1.6596 -0.4716 -0.2914 + 1930SOL HW2 6034 3.722 3.829 0.468 -2.1328 -1.0178 -1.1557 + 1931SOL OW 6035 3.147 2.274 4.220 0.5469 -0.1156 -0.0267 + 1931SOL HW1 6036 3.155 2.343 4.285 -1.1639 0.6451 -0.6004 + 1931SOL HW2 6037 3.129 2.320 4.137 0.3893 -1.1778 -0.5969 + 1932SOL OW 6038 2.791 4.443 1.785 0.0701 0.1949 -0.1916 + 1932SOL HW1 6039 2.704 4.419 1.819 0.2842 0.9096 0.9012 + 1932SOL HW2 6040 2.852 4.399 1.843 0.4513 2.1979 0.9652 + 1933SOL OW 6041 3.806 3.168 1.615 -0.0879 -0.0447 0.1936 + 1933SOL HW1 6042 3.722 3.169 1.659 0.5108 1.1933 1.3439 + 1933SOL HW2 6043 3.785 3.145 1.524 -1.6798 0.3901 0.4350 + 1934SOL OW 6044 2.568 3.321 0.103 0.0702 -0.1112 0.4811 + 1934SOL HW1 6045 2.570 3.393 0.166 0.6745 0.3202 -0.0235 + 1934SOL HW2 6046 2.477 3.320 0.071 0.1533 0.6891 0.2007 + 1935SOL OW 6047 4.347 3.993 0.482 -0.3972 0.2157 -0.1207 + 1935SOL HW1 6048 4.290 3.969 0.555 0.0223 -2.1850 -0.5512 + 1935SOL HW2 6049 4.433 4.007 0.522 -0.4546 0.1652 0.0199 + 1936SOL OW 6050 3.886 4.324 4.332 0.3077 -0.3064 0.6937 + 1936SOL HW1 6051 3.943 4.332 4.256 -0.5205 -0.2971 0.0705 + 1936SOL HW2 6052 3.800 4.300 4.296 -0.8046 2.4401 1.3564 + 1937SOL OW 6053 2.046 2.792 0.743 0.8402 0.0134 0.1470 + 1937SOL HW1 6054 1.985 2.776 0.815 -1.8167 0.1203 -2.0440 + 1937SOL HW2 6055 2.089 2.707 0.729 -1.4709 -1.0590 -0.6960 + 1938SOL OW 6056 2.257 0.379 2.290 0.3525 -0.1089 -0.1612 + 1938SOL HW1 6057 2.348 0.364 2.318 0.5657 1.5140 0.0352 + 1938SOL HW2 6058 2.205 0.328 2.353 1.0193 0.5749 0.9696 + 1939SOL OW 6059 2.282 1.883 2.968 -0.6098 0.1986 -0.3510 + 1939SOL HW1 6060 2.186 1.882 2.975 -0.8171 2.3170 -2.2080 + 1939SOL HW2 6061 2.300 1.945 2.898 2.2075 0.8643 0.8859 + 1940SOL OW 6062 3.355 2.244 0.680 -0.3712 0.5947 -0.0473 + 1940SOL HW1 6063 3.339 2.269 0.589 -1.7653 -0.0863 -0.0016 + 1940SOL HW2 6064 3.450 2.254 0.691 0.1887 -1.5765 -2.2925 + 1941SOL OW 6065 4.050 3.321 0.908 0.1658 0.2366 -0.1809 + 1941SOL HW1 6066 4.065 3.359 0.994 1.5923 0.2557 -0.4249 + 1941SOL HW2 6067 4.041 3.227 0.924 -1.8363 0.4691 0.2373 + 1942SOL OW 6068 1.776 3.703 1.288 0.1547 -0.4968 -0.2212 + 1942SOL HW1 6069 1.799 3.641 1.218 0.1923 -0.5615 -0.1521 + 1942SOL HW2 6070 1.844 3.689 1.355 -0.5352 -1.2581 0.3397 + 1943SOL OW 6071 2.873 3.037 0.758 -0.3762 0.3845 -0.2172 + 1943SOL HW1 6072 2.907 2.952 0.730 -0.3061 0.1515 0.5636 + 1943SOL HW2 6073 2.797 3.052 0.703 0.3879 0.4300 -1.2766 + 1944SOL OW 6074 2.318 3.175 1.291 0.4665 0.3828 -0.6347 + 1944SOL HW1 6075 2.266 3.252 1.314 0.5732 0.3310 -0.2126 + 1944SOL HW2 6076 2.396 3.211 1.249 1.2920 0.5985 1.0472 + 1945SOL OW 6077 3.207 3.736 4.157 -0.6341 -0.7943 0.3002 + 1945SOL HW1 6078 3.246 3.761 4.074 0.6502 -0.6569 0.9380 + 1945SOL HW2 6079 3.153 3.812 4.182 -0.1318 -0.3792 0.1357 + 1946SOL OW 6080 3.078 4.329 2.253 -0.3802 0.2107 -0.2989 + 1946SOL HW1 6081 3.153 4.280 2.218 0.7651 1.1922 0.7431 + 1946SOL HW2 6082 3.069 4.297 2.343 -1.0964 0.2433 -0.3588 + 1947SOL OW 6083 4.443 2.783 1.263 -0.6072 -0.0135 -0.1437 + 1947SOL HW1 6084 4.360 2.824 1.287 1.1497 1.6563 3.5089 + 1947SOL HW2 6085 4.510 2.839 1.303 2.2474 -2.1357 -1.7354 + 1948SOL OW 6086 2.841 1.479 0.825 0.2441 0.0148 -0.1098 + 1948SOL HW1 6087 2.808 1.540 0.758 0.8472 0.6316 0.1477 + 1948SOL HW2 6088 2.922 1.520 0.856 -0.5148 0.1813 1.6546 + 1949SOL OW 6089 3.480 2.965 4.148 -0.1727 0.3427 0.2192 + 1949SOL HW1 6090 3.575 2.974 4.154 -0.1771 0.0622 0.7325 + 1949SOL HW2 6091 3.458 3.001 4.062 0.4598 -0.1641 -0.1578 + 1950SOL OW 6092 3.028 3.344 1.022 -0.0030 0.1973 0.1563 + 1950SOL HW1 6093 3.105 3.332 1.078 0.3746 -0.9209 -0.6014 + 1950SOL HW2 6094 2.992 3.256 1.010 -0.8191 0.5865 -0.3190 + 1951SOL OW 6095 3.067 2.435 4.467 0.2404 0.1130 -0.1855 + 1951SOL HW1 6096 2.983 2.478 4.483 0.1796 -0.6769 1.6211 + 1951SOL HW2 6097 3.047 2.341 4.468 0.5796 -0.0390 -2.9832 + 1952SOL OW 6098 3.590 3.462 1.424 0.2949 0.0226 -0.8413 + 1952SOL HW1 6099 3.506 3.450 1.470 1.5734 2.6027 2.2991 + 1952SOL HW2 6100 3.600 3.556 1.416 2.9753 -0.2629 -1.1042 + 1953SOL OW 6101 2.110 3.734 1.210 -0.2552 0.0954 0.3909 + 1953SOL HW1 6102 2.107 3.707 1.302 -0.2591 0.3695 0.4725 + 1953SOL HW2 6103 2.187 3.790 1.204 1.0898 -1.8070 -0.3041 + 1954SOL OW 6104 3.694 2.607 2.389 0.0465 -0.4239 0.3700 + 1954SOL HW1 6105 3.681 2.646 2.303 1.1826 0.7440 0.7148 + 1954SOL HW2 6106 3.784 2.573 2.386 -0.2765 -1.3245 0.7324 + 1955SOL OW 6107 3.704 3.476 1.693 0.4592 -0.4167 0.6766 + 1955SOL HW1 6108 3.737 3.430 1.616 2.2858 2.0304 -0.0591 + 1955SOL HW2 6109 3.637 3.418 1.729 0.2063 -1.9986 -2.2388 + 1956SOL OW 6110 3.119 1.327 4.410 -0.4062 0.3950 0.2010 + 1956SOL HW1 6111 3.052 1.342 4.343 0.3409 -1.0983 -0.9154 + 1956SOL HW2 6112 3.180 1.266 4.369 -0.6052 -1.5666 2.6897 + 1957SOL OW 6113 1.874 2.703 4.440 -0.2197 -0.2071 -0.0102 + 1957SOL HW1 6114 1.925 2.653 4.377 1.1549 0.4842 0.5261 + 1957SOL HW2 6115 1.860 2.642 4.513 1.0953 0.0547 0.4658 + 1958SOL OW 6116 2.997 3.441 1.784 -0.3524 0.2899 0.5714 + 1958SOL HW1 6117 2.955 3.524 1.763 -1.1406 -0.2835 -0.1978 + 1958SOL HW2 6118 2.985 3.388 1.705 0.0890 -0.5755 1.0751 + 1959SOL OW 6119 2.063 3.356 0.047 0.0956 0.4681 0.0026 + 1959SOL HW1 6120 2.057 3.441 0.091 0.8046 0.6609 -0.2769 + 1959SOL HW2 6121 1.975 3.320 0.055 0.0514 0.7801 1.0194 + 1960SOL OW 6122 2.751 3.253 1.305 0.7006 0.1644 -0.7139 + 1960SOL HW1 6123 2.829 3.227 1.354 2.3237 0.9540 -2.7640 + 1960SOL HW2 6124 2.733 3.179 1.247 1.2929 0.8369 -1.7929 + 1961SOL OW 6125 2.729 2.310 1.485 -0.0536 0.3689 0.2180 + 1961SOL HW1 6126 2.702 2.221 1.466 0.9037 -0.5164 2.8578 + 1961SOL HW2 6127 2.797 2.301 1.551 0.1232 3.0519 0.4531 + 1962SOL OW 6128 0.511 2.490 0.279 -0.5301 -0.4326 -0.1142 + 1962SOL HW1 6129 0.548 2.578 0.270 -1.6772 -0.1315 -2.2379 + 1962SOL HW2 6130 0.537 2.445 0.198 0.9097 -2.3997 1.3914 + 1963SOL OW 6131 2.515 3.440 1.540 0.1180 -0.3927 -0.1558 + 1963SOL HW1 6132 2.481 3.458 1.628 -1.0883 -2.7003 -0.1198 + 1963SOL HW2 6133 2.489 3.516 1.488 -0.1594 0.4548 1.2057 + 1964SOL OW 6134 2.750 2.988 0.515 0.4088 -0.1167 -0.3192 + 1964SOL HW1 6135 2.796 3.062 0.475 0.0836 0.2597 -0.0057 + 1964SOL HW2 6136 2.682 2.965 0.452 -1.3092 1.6869 0.8279 + 1965SOL OW 6137 2.880 3.159 1.656 -0.0129 -0.0746 -0.2027 + 1965SOL HW1 6138 2.950 3.178 1.594 -0.0402 -0.8757 -0.4802 + 1965SOL HW2 6139 2.923 3.162 1.742 0.1899 0.2478 -0.3155 + 1966SOL OW 6140 2.362 3.506 1.127 -0.1273 -0.2130 0.4520 + 1966SOL HW1 6141 2.304 3.490 1.201 -0.0386 1.1422 0.8354 + 1966SOL HW2 6142 2.386 3.419 1.095 -1.5621 -0.7880 0.9181 + 1967SOL OW 6143 3.577 3.208 1.745 -0.0408 -0.0148 0.1962 + 1967SOL HW1 6144 3.492 3.210 1.701 0.4943 1.2745 -0.7972 + 1967SOL HW2 6145 3.555 3.196 1.838 -1.3559 1.3343 0.0769 + 1968SOL OW 6146 3.524 0.682 1.201 0.0229 0.3683 -0.6291 + 1968SOL HW1 6147 3.465 0.611 1.179 0.3213 0.0646 -0.4649 + 1968SOL HW2 6148 3.558 0.713 1.117 -0.1152 0.3196 -0.7017 + 1969SOL OW 6149 2.666 3.592 1.844 -0.6590 -0.6602 0.5298 + 1969SOL HW1 6150 2.682 3.557 1.932 -3.4172 -1.2911 0.8306 + 1969SOL HW2 6151 2.579 3.559 1.821 -0.9190 1.3523 -1.5106 + 1970SOL OW 6152 2.483 2.962 0.741 -0.4142 0.3589 -0.0090 + 1970SOL HW1 6153 2.408 2.993 0.691 -1.4168 0.8571 1.7680 + 1970SOL HW2 6154 2.559 2.996 0.693 -1.2839 -0.3437 -1.9452 + 1971SOL OW 6155 3.925 2.794 0.950 -0.0851 -0.3857 0.4247 + 1971SOL HW1 6156 3.848 2.741 0.932 -0.8209 0.7465 0.1814 + 1971SOL HW2 6157 3.993 2.758 0.892 -1.0454 0.0287 -0.9830 + 1972SOL OW 6158 3.142 2.062 3.787 -0.4534 -0.0274 -0.5687 + 1972SOL HW1 6159 3.186 2.037 3.869 0.5359 -0.1338 -1.1346 + 1972SOL HW2 6160 3.169 1.995 3.724 -0.8827 0.2969 -1.1009 + 1973SOL OW 6161 3.954 3.080 1.005 0.1345 0.6098 0.4503 + 1973SOL HW1 6162 3.894 3.060 0.933 1.1662 -0.1560 -0.2201 + 1973SOL HW2 6163 4.009 3.002 1.012 0.8887 1.2051 1.2147 + 1974SOL OW 6164 3.931 1.398 1.045 -0.0809 0.2045 0.6807 + 1974SOL HW1 6165 3.908 1.342 1.118 -0.0464 0.0023 0.5382 + 1974SOL HW2 6166 3.980 1.340 0.985 -1.6317 -0.0866 -0.3313 + 1975SOL OW 6167 3.688 1.787 0.792 -0.0875 -1.2247 0.1634 + 1975SOL HW1 6168 3.734 1.841 0.728 -0.7229 1.0186 1.5302 + 1975SOL HW2 6169 3.729 1.809 0.876 -1.2905 -1.8111 0.9218 + 1976SOL OW 6170 2.156 4.506 4.102 -0.0256 -0.6197 0.2360 + 1976SOL HW1 6171 2.189 4.594 4.121 1.3974 -0.8179 -1.2849 + 1976SOL HW2 6172 2.231 4.458 4.068 -0.9790 -2.2064 0.3076 + 1977SOL OW 6173 3.152 4.269 1.201 -0.2749 -0.7615 -0.3594 + 1977SOL HW1 6174 3.144 4.282 1.296 -0.4698 0.3981 -0.5316 + 1977SOL HW2 6175 3.181 4.354 1.168 1.8312 -1.7254 -1.0915 + 1978SOL OW 6176 1.820 3.786 2.052 0.4604 -0.1400 0.3737 + 1978SOL HW1 6177 1.831 3.710 1.995 0.2572 0.7536 -0.8690 + 1978SOL HW2 6178 1.732 3.776 2.088 0.0867 -0.0235 -0.4966 + 1979SOL OW 6179 3.602 2.424 3.653 0.2364 0.0720 0.3066 + 1979SOL HW1 6180 3.565 2.336 3.658 1.3291 -0.4695 -1.0453 + 1979SOL HW2 6181 3.550 2.475 3.715 -1.9067 -0.9707 -0.6010 + 1980SOL OW 6182 4.266 3.638 0.695 -0.0292 -0.5342 0.2733 + 1980SOL HW1 6183 4.332 3.701 0.724 1.2621 -3.2161 3.5221 + 1980SOL HW2 6184 4.195 3.646 0.759 -0.2118 -1.7722 0.2472 + 1981SOL OW 6185 2.282 3.272 0.803 -0.1050 0.2099 0.2150 + 1981SOL HW1 6186 2.249 3.182 0.801 0.3809 0.0176 0.8324 + 1981SOL HW2 6187 2.208 3.324 0.835 -0.5086 0.0923 -0.4991 + 1982SOL OW 6188 2.010 3.040 0.389 -0.0622 -0.0368 0.2204 + 1982SOL HW1 6189 2.038 3.111 0.331 1.2283 -0.3556 0.4188 + 1982SOL HW2 6190 1.928 3.008 0.352 1.1008 -0.7256 -1.8680 + 1983SOL OW 6191 2.169 3.396 1.304 0.4385 0.1225 0.1204 + 1983SOL HW1 6192 2.170 3.478 1.353 1.3181 0.0156 0.2916 + 1983SOL HW2 6193 2.077 3.381 1.283 0.5174 2.4715 -2.1464 + 1984SOL OW 6194 4.022 2.404 0.606 0.3716 0.2263 -0.5106 + 1984SOL HW1 6195 4.036 2.488 0.650 -1.3351 0.9781 -1.3435 + 1984SOL HW2 6196 3.927 2.394 0.603 0.5241 -0.9436 -1.8814 + 1985SOL OW 6197 1.055 0.233 1.122 0.1372 0.3538 -0.0534 + 1985SOL HW1 6198 1.074 0.227 1.028 -0.2432 2.7009 -0.3199 + 1985SOL HW2 6199 1.141 0.230 1.164 0.1689 -3.4606 -0.2408 + 1986SOL OW 6200 3.705 2.647 1.000 0.0090 -0.0289 0.2560 + 1986SOL HW1 6201 3.693 2.600 1.082 0.0359 1.5113 1.1450 + 1986SOL HW2 6202 3.616 2.664 0.969 -0.0640 2.0466 1.5100 + 1987SOL OW 6203 2.196 2.840 0.490 -0.8665 -0.3170 0.2949 + 1987SOL HW1 6204 2.166 2.828 0.580 -1.2223 0.1613 0.2385 + 1987SOL HW2 6205 2.155 2.921 0.461 0.6697 0.4717 0.2896 + 1988SOL OW 6206 3.214 3.434 1.410 -0.0149 0.0103 -0.4558 + 1988SOL HW1 6207 3.249 3.382 1.338 2.5200 -0.5644 1.1463 + 1988SOL HW2 6208 3.199 3.521 1.371 2.6460 0.1031 -1.3907 + 1989SOL OW 6209 3.149 2.727 1.250 0.6417 0.0970 0.7038 + 1989SOL HW1 6210 3.126 2.695 1.162 -0.6050 -0.2553 1.1435 + 1989SOL HW2 6211 3.243 2.741 1.246 0.7085 -0.5621 -0.4923 + 1990SOL OW 6212 3.383 1.523 0.593 0.1633 0.2844 0.1905 + 1990SOL HW1 6213 3.321 1.596 0.581 -0.5134 0.0544 2.0997 + 1990SOL HW2 6214 3.385 1.510 0.688 0.5004 -2.0059 -0.1181 + 1991SOL OW 6215 1.864 4.258 0.907 -0.2892 0.3090 0.0782 + 1991SOL HW1 6216 1.941 4.274 0.851 -0.7618 -0.5812 -0.8551 + 1991SOL HW2 6217 1.825 4.178 0.871 -2.3884 1.4479 -0.2543 + 1992SOL OW 6218 3.358 3.476 0.180 0.5954 0.2593 0.0586 + 1992SOL HW1 6219 3.366 3.400 0.122 1.3490 -0.5869 1.2347 + 1992SOL HW2 6220 3.351 3.438 0.268 -0.7104 1.5138 0.5094 + 1993SOL OW 6221 3.662 2.228 3.982 -0.6571 0.4595 0.6566 + 1993SOL HW1 6222 3.643 2.194 3.894 1.1235 1.1161 -0.0242 + 1993SOL HW2 6223 3.586 2.280 4.005 -1.5816 -0.5486 -0.0756 + 1994SOL OW 6224 3.187 1.919 3.536 -0.2620 -0.7725 0.6706 + 1994SOL HW1 6225 3.270 1.954 3.504 -0.7446 -1.0726 -0.9365 + 1994SOL HW2 6226 3.183 1.830 3.501 -1.3117 -0.7147 0.6408 + 1995SOL OW 6227 0.272 1.117 1.241 -0.6437 -0.2436 -0.3405 + 1995SOL HW1 6228 0.241 1.026 1.243 -0.4632 -0.3134 -0.6651 + 1995SOL HW2 6229 0.269 1.146 1.332 -0.0012 -0.8120 -0.1376 + 1996SOL OW 6230 2.144 2.838 0.129 0.1229 -0.6586 -0.4939 + 1996SOL HW1 6231 2.179 2.749 0.140 0.8699 -0.5140 -1.6655 + 1996SOL HW2 6232 2.197 2.892 0.187 1.7221 -0.4713 -2.1180 + 1997SOL OW 6233 2.379 3.146 0.513 -0.2377 0.0736 -0.0330 + 1997SOL HW1 6234 2.466 3.181 0.498 -0.9506 0.8051 -2.8634 + 1997SOL HW2 6235 2.331 3.218 0.554 -0.2778 0.6604 -1.0956 + 1998SOL OW 6236 2.844 3.433 2.672 -0.5838 0.1035 -0.4693 + 1998SOL HW1 6237 2.785 3.373 2.626 1.3716 -0.3045 -2.4883 + 1998SOL HW2 6238 2.928 3.423 2.628 0.3629 2.6302 0.6866 + 1999SOL OW 6239 3.994 4.364 2.039 0.0640 0.5714 0.0043 + 1999SOL HW1 6240 4.018 4.315 2.118 2.4378 2.2595 0.3836 + 1999SOL HW2 6241 3.922 4.420 2.066 -1.1478 -1.0367 0.1612 + 2000SOL OW 6242 3.406 2.647 3.127 0.2987 0.4171 -0.2707 + 2000SOL HW1 6243 3.338 2.605 3.075 0.6150 -0.4845 0.0359 + 2000SOL HW2 6244 3.473 2.672 3.063 0.4168 -0.1552 -0.3685 + 2001SOL OW 6245 2.023 2.883 2.556 0.2550 -0.2359 0.2651 + 2001SOL HW1 6246 2.115 2.879 2.532 -0.0972 0.2123 -1.2140 + 2001SOL HW2 6247 1.991 2.964 2.517 -0.4451 0.3308 1.9634 + 2002SOL OW 6248 3.438 2.695 3.859 0.0797 0.1837 0.1271 + 2002SOL HW1 6249 3.363 2.737 3.900 -1.2835 -0.5840 -1.5521 + 2002SOL HW2 6250 3.405 2.660 3.776 2.0105 -1.1487 -0.1238 + 2003SOL OW 6251 3.110 2.669 4.133 -0.0268 0.8234 0.2927 + 2003SOL HW1 6252 3.103 2.737 4.200 -0.2691 -0.0611 1.1741 + 2003SOL HW2 6253 3.151 2.713 4.058 -0.5785 2.0483 0.6927 + 2004SOL OW 6254 1.525 2.637 3.153 0.0753 0.5662 -0.0752 + 2004SOL HW1 6255 1.519 2.719 3.105 0.7625 -0.0138 -1.1875 + 2004SOL HW2 6256 1.516 2.662 3.245 -2.4862 1.5525 -0.5611 + 2005SOL OW 6257 3.079 3.396 2.326 -0.4373 0.4195 -0.7935 + 2005SOL HW1 6258 3.089 3.477 2.276 -0.2683 -0.8985 -2.9581 + 2005SOL HW2 6259 3.004 3.352 2.287 1.5125 -2.0572 -1.9330 + 2006SOL OW 6260 1.481 2.113 3.979 -0.3215 0.1999 -0.5381 + 2006SOL HW1 6261 1.411 2.177 3.962 1.6289 2.3866 -0.6747 + 2006SOL HW2 6262 1.557 2.167 3.999 1.6504 -2.1246 -1.6172 + 2007SOL OW 6263 2.868 2.854 2.799 0.0514 -0.1603 0.1998 + 2007SOL HW1 6264 2.928 2.784 2.774 -0.3913 -0.5181 0.1289 + 2007SOL HW2 6265 2.852 2.840 2.892 -0.2023 -0.2835 0.1394 + 2008SOL OW 6266 1.038 3.993 1.671 -0.1678 0.0521 0.5339 + 2008SOL HW1 6267 0.944 3.988 1.657 0.2237 0.0737 -2.4105 + 2008SOL HW2 6268 1.061 4.084 1.653 0.4654 -0.0243 0.9161 + 2009SOL OW 6269 3.786 3.027 3.600 -0.4591 0.3165 0.4859 + 2009SOL HW1 6270 3.745 2.964 3.659 -1.4423 0.0699 -0.4391 + 2009SOL HW2 6271 3.788 2.982 3.515 -4.7538 2.9079 -1.1391 + 2010SOL OW 6272 1.419 4.178 3.003 -0.1907 -0.3910 -0.1156 + 2010SOL HW1 6273 1.384 4.132 2.928 -2.5495 0.0826 0.6573 + 2010SOL HW2 6274 1.441 4.109 3.066 1.4354 -0.7609 -1.0625 + 2011SOL OW 6275 2.092 3.174 4.128 0.6480 -0.6773 0.2768 + 2011SOL HW1 6276 2.043 3.168 4.210 1.2146 -0.9196 0.6021 + 2011SOL HW2 6277 2.149 3.097 4.128 0.2813 -0.9539 -0.5919 + 2012SOL OW 6278 2.216 3.000 1.083 -0.0172 -0.2294 0.0758 + 2012SOL HW1 6279 2.267 3.074 1.114 -1.1855 0.8996 -0.6321 + 2012SOL HW2 6280 2.151 2.985 1.152 -0.6168 0.2644 -0.3732 + 2013SOL OW 6281 3.154 2.167 2.760 -0.7663 0.0516 -0.6407 + 2013SOL HW1 6282 3.092 2.129 2.823 -0.9991 -2.4355 -2.2958 + 2013SOL HW2 6283 3.098 2.215 2.698 -0.7976 0.0840 -0.5872 + 2014SOL OW 6284 3.778 3.432 3.271 0.0641 -0.1175 -0.5843 + 2014SOL HW1 6285 3.771 3.383 3.353 -0.4943 2.2349 0.8376 + 2014SOL HW2 6286 3.699 3.410 3.222 -0.0945 -0.7600 -0.0431 + 2015SOL OW 6287 4.030 2.379 3.755 0.1070 -0.1090 -0.2534 + 2015SOL HW1 6288 3.974 2.345 3.685 -1.0391 0.0298 0.5816 + 2015SOL HW2 6289 4.070 2.302 3.794 -1.8432 -0.4744 1.0968 + 2016SOL OW 6290 3.240 1.453 2.637 -0.2570 -0.2600 0.1790 + 2016SOL HW1 6291 3.187 1.435 2.560 -1.0182 -0.6772 0.7939 + 2016SOL HW2 6292 3.204 1.534 2.672 -0.0433 -0.1781 0.2069 + 2017SOL OW 6293 3.239 3.146 2.938 -0.0197 -0.4170 0.6284 + 2017SOL HW1 6294 3.253 3.056 2.969 -1.0021 -0.6999 0.2778 + 2017SOL HW2 6295 3.144 3.152 2.925 -0.0375 0.8593 1.2182 + 2018SOL OW 6296 1.654 3.180 2.988 0.2862 -0.2028 -0.6839 + 2018SOL HW1 6297 1.606 3.257 2.957 -1.5526 -0.2099 1.9464 + 2018SOL HW2 6298 1.728 3.216 3.037 -0.1194 -0.1029 -0.1383 + 2019SOL OW 6299 3.181 3.147 2.254 0.0580 0.4328 0.9907 + 2019SOL HW1 6300 3.269 3.147 2.292 0.8689 -0.0580 -0.8143 + 2019SOL HW2 6301 3.158 3.240 2.249 -0.0300 0.5104 2.5634 + 2020SOL OW 6302 2.171 4.288 0.082 0.0056 0.6708 0.0531 + 2020SOL HW1 6303 2.081 4.270 0.055 -0.2659 0.7300 0.8809 + 2020SOL HW2 6304 2.190 4.374 0.045 0.2890 -0.0515 -1.4812 + 2021SOL OW 6305 0.108 2.567 1.712 0.6957 0.4157 0.1893 + 2021SOL HW1 6306 0.133 2.510 1.640 3.0455 0.4967 0.9223 + 2021SOL HW2 6307 0.118 2.656 1.678 0.6918 0.4390 0.2477 + 2022SOL OW 6308 3.776 3.730 3.435 0.5835 -0.2452 -0.0091 + 2022SOL HW1 6309 3.705 3.767 3.382 1.2220 -0.5380 -1.0813 + 2022SOL HW2 6310 3.856 3.757 3.389 1.1169 -1.2478 0.3320 + 2023SOL OW 6311 2.825 2.084 2.662 0.2240 0.3994 0.1676 + 2023SOL HW1 6312 2.899 2.026 2.640 0.4560 1.1875 -1.1469 + 2023SOL HW2 6313 2.767 2.029 2.714 1.4657 -0.4037 0.7422 + 2024SOL OW 6314 3.815 3.465 3.863 0.0380 -0.5703 -0.2567 + 2024SOL HW1 6315 3.872 3.400 3.904 -1.5460 -0.4979 2.2015 + 2024SOL HW2 6316 3.867 3.502 3.792 2.2485 -2.0098 0.5607 + 2025SOL OW 6317 2.985 4.164 2.622 0.1224 0.2256 -0.0462 + 2025SOL HW1 6318 3.020 4.253 2.616 -1.4324 1.2375 3.9437 + 2025SOL HW2 6319 2.893 4.173 2.594 -0.3468 0.1449 1.4272 + 2026SOL OW 6320 3.489 2.924 3.003 -0.0374 0.0010 -0.1064 + 2026SOL HW1 6321 3.411 2.902 2.952 -0.1790 -1.7495 0.8344 + 2026SOL HW2 6322 3.548 2.850 2.989 0.4465 0.1276 1.2370 + 2027SOL OW 6323 2.607 2.575 3.883 -0.4443 0.2219 -0.1129 + 2027SOL HW1 6324 2.557 2.645 3.926 -0.2063 1.2071 -1.3982 + 2027SOL HW2 6325 2.603 2.501 3.944 -1.2777 1.1366 0.9599 + 2028SOL OW 6326 2.922 2.081 3.563 -0.2074 0.0066 -0.4019 + 2028SOL HW1 6327 2.886 2.151 3.617 0.8241 0.4869 -0.3274 + 2028SOL HW2 6328 3.017 2.092 3.570 -0.0594 0.0970 -2.3414 + 2029SOL OW 6329 1.738 4.269 2.894 -0.0891 0.5328 0.1461 + 2029SOL HW1 6330 1.730 4.314 2.977 -1.2470 0.0911 0.2798 + 2029SOL HW2 6331 1.756 4.338 2.830 -2.6552 1.2993 0.2189 + 2030SOL OW 6332 1.763 3.619 3.958 -0.5856 0.6646 0.4259 + 2030SOL HW1 6333 1.743 3.616 3.864 -0.7125 0.2405 0.4658 + 2030SOL HW2 6334 1.677 3.626 4.000 -0.7103 -1.7778 0.6253 + 2031SOL OW 6335 4.253 1.839 4.403 0.0352 -0.9633 0.1687 + 2031SOL HW1 6336 4.233 1.745 4.403 -1.6531 -0.6306 1.4323 + 2031SOL HW2 6337 4.171 1.881 4.377 0.0261 0.2916 2.1318 + 2032SOL OW 6338 3.618 3.220 2.504 0.8327 -0.5038 0.3631 + 2032SOL HW1 6339 3.634 3.295 2.561 1.4551 -1.0843 0.9627 + 2032SOL HW2 6340 3.702 3.204 2.461 0.0662 0.6970 -1.6775 + 2033SOL OW 6341 3.940 2.925 2.968 -0.5374 -0.2772 -0.0623 + 2033SOL HW1 6342 3.939 2.965 2.881 -2.3866 -1.0864 -0.4295 + 2033SOL HW2 6343 3.869 2.967 3.015 0.4356 0.1239 1.0565 + 2034SOL OW 6344 4.074 4.018 3.510 0.5973 -0.5988 -0.3320 + 2034SOL HW1 6345 4.168 4.022 3.525 0.5314 -0.7463 0.1195 + 2034SOL HW2 6346 4.063 3.951 3.443 0.7862 -0.7951 -0.1646 + 2035SOL OW 6347 4.154 2.495 2.923 0.2878 -0.0343 0.0717 + 2035SOL HW1 6348 4.087 2.453 2.977 -0.6996 0.3638 -0.8081 + 2035SOL HW2 6349 4.232 2.441 2.934 -0.5110 -1.1772 0.2127 + 2036SOL OW 6350 2.701 3.273 3.343 0.2579 -0.0895 -0.2923 + 2036SOL HW1 6351 2.703 3.364 3.371 -1.0693 0.2057 -1.1224 + 2036SOL HW2 6352 2.790 3.241 3.358 0.4505 1.0322 0.9994 + 2037SOL OW 6353 3.604 2.487 3.370 -0.2146 0.1759 -0.0724 + 2037SOL HW1 6354 3.571 2.577 3.363 -0.7918 0.0439 0.8551 + 2037SOL HW2 6355 3.601 2.468 3.464 1.4150 -0.2541 -0.0967 + 2038SOL OW 6356 2.978 2.920 0.256 -1.0170 0.6124 0.3722 + 2038SOL HW1 6357 2.890 2.948 0.228 -1.9005 -1.2459 1.2142 + 2038SOL HW2 6358 3.033 2.996 0.238 -2.4797 1.2577 -1.6666 + 2039SOL OW 6359 3.354 3.261 1.582 0.4215 0.1716 0.7384 + 2039SOL HW1 6360 3.314 3.334 1.535 0.8698 0.2031 0.4115 + 2039SOL HW2 6361 3.285 3.194 1.584 0.3702 0.2093 0.1406 + 2040SOL OW 6362 1.920 2.181 3.352 -0.2661 0.0080 -0.1663 + 2040SOL HW1 6363 2.014 2.196 3.340 -0.4125 0.8185 -0.3152 + 2040SOL HW2 6364 1.900 2.217 3.438 -0.5312 0.2621 -0.3318 + 2041SOL OW 6365 3.368 2.845 1.477 0.1727 0.0869 0.3171 + 2041SOL HW1 6366 3.413 2.903 1.415 0.0425 1.4472 1.4688 + 2041SOL HW2 6367 3.437 2.815 1.536 0.2108 -0.8278 -0.1805 + 2042SOL OW 6368 2.682 4.570 1.509 0.0699 0.4728 -0.5834 + 2042SOL HW1 6369 2.730 4.568 1.592 0.6614 0.0352 -0.9377 + 2042SOL HW2 6370 2.667 4.663 1.492 0.3642 0.5866 -0.2273 + 2043SOL OW 6371 2.168 3.680 2.657 0.0846 0.1833 0.3212 + 2043SOL HW1 6372 2.135 3.729 2.733 2.1529 3.1703 -0.6462 + 2043SOL HW2 6373 2.256 3.653 2.682 -0.1642 -1.0839 -0.0877 + 2044SOL OW 6374 3.357 4.071 2.639 0.0810 0.0602 0.1993 + 2044SOL HW1 6375 3.306 4.015 2.697 0.2678 -0.5015 -0.1762 + 2044SOL HW2 6376 3.427 4.015 2.607 0.0670 0.4126 -0.4530 + 2045SOL OW 6377 2.843 0.723 3.592 0.0820 0.5716 -0.3863 + 2045SOL HW1 6378 2.932 0.738 3.562 -0.6915 2.2953 -1.9299 + 2045SOL HW2 6379 2.789 0.733 3.513 -1.5243 -0.0182 0.5982 + 2046SOL OW 6380 2.844 2.320 2.809 0.2194 -0.0261 0.1856 + 2046SOL HW1 6381 2.873 2.363 2.728 1.7722 -0.6495 0.3767 + 2046SOL HW2 6382 2.806 2.237 2.780 0.6227 -0.1750 0.0791 + 2047SOL OW 6383 2.801 0.109 3.242 -0.1285 -0.0634 -0.2020 + 2047SOL HW1 6384 2.836 0.195 3.265 -0.2376 0.0110 -0.3105 + 2047SOL HW2 6385 2.751 0.082 3.319 1.5305 -0.9098 0.5934 + 2048SOL OW 6386 3.619 2.600 4.034 -0.4173 -0.4842 -0.0466 + 2048SOL HW1 6387 3.552 2.626 3.971 -0.1854 0.8464 0.2424 + 2048SOL HW2 6388 3.693 2.657 4.014 -0.2976 -0.1378 1.3435 + 2049SOL OW 6389 1.646 3.779 1.774 -0.1473 0.1435 0.0547 + 2049SOL HW1 6390 1.719 3.785 1.712 -0.0582 0.3757 0.1804 + 2049SOL HW2 6391 1.575 3.828 1.732 -0.9296 -1.8584 -1.0430 + 2050SOL OW 6392 3.273 3.550 2.156 0.2678 0.5435 0.1088 + 2050SOL HW1 6393 3.234 3.481 2.101 0.4141 0.5541 -0.0067 + 2050SOL HW2 6394 3.207 3.619 2.157 -0.8462 -0.4997 2.0297 + 2051SOL OW 6395 3.232 4.103 4.415 -0.5514 -0.1470 -0.0015 + 2051SOL HW1 6396 3.160 4.151 4.455 0.1160 0.2165 0.7734 + 2051SOL HW2 6397 3.218 4.012 4.442 -1.6159 -0.3419 -1.1825 + 2052SOL OW 6398 2.584 3.586 2.520 0.0378 0.0303 0.3851 + 2052SOL HW1 6399 2.553 3.596 2.610 -0.9215 0.0729 0.0572 + 2052SOL HW2 6400 2.517 3.629 2.467 1.1113 0.8906 -0.2755 + 2053SOL OW 6401 2.795 3.212 2.464 1.0448 0.3269 0.4404 + 2053SOL HW1 6402 2.869 3.173 2.417 1.5408 1.6803 0.0564 + 2053SOL HW2 6403 2.758 3.140 2.515 2.6741 -0.3641 0.6955 + 2054SOL OW 6404 1.813 3.792 2.748 -0.9665 0.3612 0.4416 + 2054SOL HW1 6405 1.812 3.815 2.655 1.3941 -0.3541 0.1960 + 2054SOL HW2 6406 1.779 3.703 2.751 1.1698 -0.5073 -0.0597 + 2055SOL OW 6407 1.782 1.643 3.145 0.0201 -0.2013 0.0077 + 2055SOL HW1 6408 1.873 1.669 3.159 0.3790 -1.6313 0.4589 + 2055SOL HW2 6409 1.732 1.693 3.209 0.5165 0.4053 -0.0766 + 2056SOL OW 6410 0.027 2.565 2.591 -0.1772 -0.8317 0.7204 + 2056SOL HW1 6411 0.088 2.537 2.660 0.0610 1.1178 1.3231 + 2056SOL HW2 6412 0.080 2.564 2.511 0.7493 1.1405 1.2873 + 2057SOL OW 6413 3.171 1.713 2.719 0.0765 0.7598 -0.1080 + 2057SOL HW1 6414 3.247 1.767 2.698 -0.7646 1.2516 -1.9617 + 2057SOL HW2 6415 3.096 1.772 2.713 -0.3184 0.8105 3.8285 + 2058SOL OW 6416 3.048 2.427 4.023 -0.4109 -0.2583 0.5044 + 2058SOL HW1 6417 3.121 2.407 3.965 -2.0982 1.3101 -2.2532 + 2058SOL HW2 6418 3.068 2.513 4.059 -0.7813 0.0535 -0.0404 + 2059SOL OW 6419 1.922 3.336 1.237 0.1300 -0.2117 0.9054 + 2059SOL HW1 6420 1.926 3.268 1.170 -0.7684 -0.8530 1.4939 + 2059SOL HW2 6421 1.828 3.348 1.254 0.3871 -2.1348 4.1232 + 2060SOL OW 6422 3.771 2.497 3.115 0.9274 -0.0688 0.2985 + 2060SOL HW1 6423 3.707 2.468 3.180 -0.1688 -0.1068 -0.7694 + 2060SOL HW2 6424 3.818 2.417 3.090 -0.2718 -0.4845 -0.6838 + 2061SOL OW 6425 3.048 3.777 2.674 -0.0505 0.9595 -0.0408 + 2061SOL HW1 6426 3.061 3.808 2.584 1.2946 -1.1727 -0.6405 + 2061SOL HW2 6427 2.956 3.751 2.677 -0.3814 2.0725 -0.4695 + 2062SOL OW 6428 2.299 2.791 2.574 -0.2398 -0.0212 0.2156 + 2062SOL HW1 6429 2.293 2.746 2.658 -0.0858 -1.7560 -0.6846 + 2062SOL HW2 6430 2.393 2.802 2.559 -0.2957 1.4693 0.8711 + 2063SOL OW 6431 2.420 0.673 3.789 0.4081 -0.5330 -0.8399 + 2063SOL HW1 6432 2.509 0.695 3.763 -0.3430 2.5271 -1.1083 + 2063SOL HW2 6433 2.383 0.629 3.713 0.5314 1.6836 -2.2409 + 2064SOL OW 6434 1.793 4.398 3.176 -0.1656 -0.3669 -0.2066 + 2064SOL HW1 6435 1.805 4.321 3.231 -1.6994 -0.1348 0.4945 + 2064SOL HW2 6436 1.867 4.455 3.198 1.2359 -1.8220 -1.0879 + 2065SOL OW 6437 3.185 3.026 1.638 0.1634 0.4423 0.2454 + 2065SOL HW1 6438 3.120 2.967 1.676 -1.2364 1.2455 -0.8523 + 2065SOL HW2 6439 3.257 2.969 1.612 0.4236 -0.3240 2.5165 + 2066SOL OW 6440 3.352 1.180 2.710 -0.0845 0.1785 -0.4950 + 2066SOL HW1 6441 3.267 1.136 2.711 0.2794 -0.5345 0.1142 + 2066SOL HW2 6442 3.331 1.273 2.704 -0.8483 -0.0972 -2.4122 + 2067SOL OW 6443 1.577 3.354 2.542 0.9922 -0.1027 -0.2929 + 2067SOL HW1 6444 1.595 3.292 2.472 0.2037 -0.8805 0.1882 + 2067SOL HW2 6445 1.551 3.300 2.617 -2.4292 0.8572 -0.6785 + 2068SOL OW 6446 2.191 2.233 3.348 -0.0515 -0.3437 -0.2054 + 2068SOL HW1 6447 2.256 2.188 3.294 -0.6207 0.1991 -1.3694 + 2068SOL HW2 6448 2.241 2.293 3.402 0.3792 0.4221 -1.4371 + 2069SOL OW 6449 2.417 2.961 2.949 -0.4701 -0.4856 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HW1 8322 0.195 1.475 0.281 0.6484 0.6230 -0.7351 + 2693SOL HW2 8323 0.162 1.375 0.389 -0.5157 0.7041 -1.0084 + 2694SOL OW 8324 4.510 0.288 0.652 0.1931 0.1340 -0.1158 + 2694SOL HW1 8325 4.528 0.309 0.561 -0.3657 0.4784 -0.1557 + 2694SOL HW2 8326 4.473 0.369 0.688 1.5866 0.4075 0.7486 + 2695SOL OW 8327 1.168 0.949 3.795 -0.6609 0.0733 1.0196 + 2695SOL HW1 8328 1.192 1.004 3.720 -0.6491 -1.0839 0.1568 + 2695SOL HW2 8329 1.234 0.880 3.796 0.5163 1.1888 3.3463 + 2696SOL OW 8330 4.235 3.918 0.261 -0.3351 -0.1747 -0.3089 + 2696SOL HW1 8331 4.156 3.873 0.292 -0.1764 -0.2766 -0.0505 + 2696SOL HW2 8332 4.284 3.938 0.340 -0.7853 1.1768 -0.3646 + 2697SOL OW 8333 3.545 1.744 0.470 0.2735 -0.2986 0.3713 + 2697SOL HW1 8334 3.484 1.672 0.489 -1.4355 0.8290 -0.7106 + 2697SOL HW2 8335 3.603 1.709 0.403 0.9959 -1.4774 1.5988 + 2698SOL OW 8336 2.660 1.306 0.035 -0.0857 -0.4678 -0.6420 + 2698SOL HW1 8337 2.731 1.364 0.010 0.8574 -0.9692 0.8221 + 2698SOL HW2 8338 2.580 1.357 0.019 0.7436 1.4463 1.2062 + 2699SOL OW 8339 1.016 1.536 3.410 0.2070 -0.2180 -0.2962 + 2699SOL HW1 8340 1.046 1.592 3.339 -2.7729 0.8863 -0.7794 + 2699SOL HW2 8341 0.920 1.537 3.402 -0.0170 -3.1016 1.4371 + 2700SOL OW 8342 4.368 0.644 1.083 -0.1041 -0.3899 0.6973 + 2700SOL HW1 8343 4.457 0.612 1.097 -0.5209 -0.5532 3.2547 + 2700SOL HW2 8344 4.312 0.579 1.126 -1.3182 0.6920 0.7714 + 2701SOL OW 8345 1.055 0.145 3.600 -0.1585 -0.5245 0.1939 + 2701SOL HW1 8346 0.995 0.185 3.663 3.9551 1.1360 3.2627 + 2701SOL HW2 8347 1.064 0.055 3.630 0.3894 -0.2279 0.9412 + 2702SOL OW 8348 3.793 0.435 0.023 0.1570 0.2176 0.2646 + 2702SOL HW1 8349 3.801 0.526 -0.007 -0.3229 0.2690 0.2940 + 2702SOL HW2 8350 3.700 0.423 0.040 0.3935 0.1229 1.5365 + 2703SOL OW 8351 3.770 0.290 3.893 -0.1890 0.0275 0.0174 + 2703SOL HW1 8352 3.685 0.315 3.857 0.0460 0.3383 -0.3297 + 2703SOL HW2 8353 3.805 0.227 3.830 0.5142 1.0792 -0.6465 + 2704SOL OW 8354 0.895 4.161 0.172 -0.5720 -0.2526 -0.1160 + 2704SOL HW1 8355 0.973 4.117 0.138 -1.1365 0.3510 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8423 4.129 1.285 4.003 -0.3720 -0.1686 0.4930 + 2727SOL HW1 8424 4.033 1.288 4.008 -0.3544 0.6993 0.3727 + 2727SOL HW2 8425 4.155 1.376 3.991 0.4758 -0.3973 0.5756 + 2728SOL OW 8426 3.833 2.131 2.226 0.1513 -0.0522 0.1398 + 2728SOL HW1 8427 3.814 2.040 2.204 -0.9182 1.0839 -4.3371 + 2728SOL HW2 8428 3.916 2.149 2.182 0.7136 0.9296 1.5906 + 2729SOL OW 8429 4.067 2.293 2.101 -0.0236 -0.2647 0.4472 + 2729SOL HW1 8430 4.040 2.267 2.013 -4.0121 -0.2955 1.5690 + 2729SOL HW2 8431 4.155 2.257 2.110 0.2642 -0.7556 -3.3052 + 2730SOL OW 8432 1.235 2.777 0.015 -0.2624 -0.1382 0.0928 + 2730SOL HW1 8433 1.192 2.857 0.043 -0.3004 -0.6576 1.5593 + 2730SOL HW2 8434 1.179 2.707 0.049 1.6415 -0.8178 1.9273 + 2731SOL OW 8435 0.668 2.487 1.354 -0.3591 0.0173 0.1977 + 2731SOL HW1 8436 0.573 2.499 1.361 -0.4953 -1.0864 0.4042 + 2731SOL HW2 8437 0.695 2.457 1.441 -0.1186 -1.4971 -0.3702 + 2732SOL OW 8438 4.190 3.304 0.002 0.3493 0.1156 -0.0883 + 2732SOL HW1 8439 4.108 3.302 0.051 0.0730 -2.0760 -0.6033 + 2732SOL HW2 8440 4.255 3.335 0.065 -0.8732 2.0665 0.2746 + 2733SOL OW 8441 0.278 3.394 2.578 0.2600 0.1084 -0.0981 + 2733SOL HW1 8442 0.321 3.360 2.656 1.4185 2.6417 0.4132 + 2733SOL HW2 8443 0.316 3.343 2.506 0.5327 -0.9901 0.8080 + 2734SOL OW 8444 0.273 2.696 1.026 -0.8060 0.7202 -0.7331 + 2734SOL HW1 8445 0.231 2.635 1.087 1.6055 -0.6640 -0.4235 + 2734SOL HW2 8446 0.299 2.642 0.951 1.7494 1.2420 -0.2546 + 2735SOL OW 8447 3.910 2.450 2.341 -0.3598 0.0826 0.1727 + 2735SOL HW1 8448 3.995 2.425 2.306 0.6991 1.3572 1.7357 + 2735SOL HW2 8449 3.925 2.462 2.435 -2.1843 0.6324 0.4249 + 2736SOL OW 8450 4.473 2.550 3.506 0.3570 -0.4967 0.4095 + 2736SOL HW1 8451 4.437 2.639 3.511 0.3496 -0.2747 -2.6000 + 2736SOL HW2 8452 4.557 2.556 3.553 -0.2226 0.7510 1.3391 + 2737SOL OW 8453 3.823 2.856 4.467 0.4342 0.1946 -0.2619 + 2737SOL HW1 8454 3.740 2.866 4.421 -0.0470 0.9255 0.7619 + 2737SOL HW2 8455 3.883 2.914 4.420 -0.1728 1.2844 0.3031 + 2738SOL OW 8456 0.025 2.511 0.453 -0.3968 -0.2550 -0.6216 + 2738SOL HW1 8457 0.057 2.428 0.419 0.7274 -0.0773 -0.0202 + 2738SOL HW2 8458 0.076 2.578 0.407 2.3352 -0.0473 2.5240 + 2739SOL OW 8459 0.343 3.136 0.543 -0.1602 -0.1120 -0.3080 + 2739SOL HW1 8460 0.330 3.134 0.449 0.9956 -1.4284 -0.4555 + 2739SOL HW2 8461 0.272 3.083 0.579 -0.9472 0.8696 -0.3726 + 2740SOL OW 8462 4.094 2.652 0.742 -0.2644 0.2653 -0.2174 + 2740SOL HW1 8463 4.118 2.696 0.661 -1.6484 -0.8252 -1.2351 + 2740SOL HW2 8464 4.163 2.677 0.804 -0.3210 2.7985 -1.1193 + 2741SOL OW 8465 4.319 3.334 0.720 -0.8049 -0.9438 -0.4054 + 2741SOL HW1 8466 4.309 3.426 0.695 1.1616 -1.3113 -2.7007 + 2741SOL HW2 8467 4.255 3.321 0.790 -2.1793 1.7614 -1.1037 + 2742SOL OW 8468 3.619 3.586 0.126 -0.1917 0.3011 -0.5003 + 2742SOL HW1 8469 3.526 3.564 0.139 0.4685 -2.2361 0.3043 + 2742SOL HW2 8470 3.624 3.616 0.035 -1.7714 0.2876 -0.6061 + 2743SOL OW 8471 4.372 1.741 1.623 -0.1769 0.7568 0.1335 + 2743SOL HW1 8472 4.279 1.761 1.617 -0.4646 -0.3598 0.8884 + 2743SOL HW2 8473 4.377 1.664 1.678 1.4445 2.7004 2.8263 + 2744SOL OW 8474 0.100 3.946 4.325 -0.2236 0.4795 0.2285 + 2744SOL HW1 8475 0.081 4.033 4.361 -0.8399 -0.7183 2.8930 + 2744SOL HW2 8476 0.026 3.929 4.266 -0.1110 1.7253 -0.3097 + 2745SOL OW 8477 0.574 3.003 0.597 0.5518 -0.4086 -0.0042 + 2745SOL HW1 8478 0.490 3.036 0.567 1.9806 1.0362 -2.6310 + 2745SOL HW2 8479 0.563 2.989 0.691 -1.7433 2.4856 0.2106 + 2746SOL OW 8480 0.119 3.063 1.119 0.4423 0.2640 -0.1868 + 2746SOL HW1 8481 0.094 3.044 1.209 0.2748 1.1524 -0.0414 + 2746SOL HW2 8482 0.070 2.999 1.067 1.3084 -0.9117 0.4091 + 2747SOL OW 8483 3.984 1.949 2.652 -0.2885 -0.3933 0.2093 + 2747SOL HW1 8484 3.917 1.964 2.585 0.3370 -0.1179 -0.3604 + 2747SOL HW2 8485 4.035 1.876 2.618 -0.8795 -1.2236 1.0946 + 2748SOL OW 8486 0.051 0.414 0.099 -0.1274 0.0284 0.2996 + 2748SOL HW1 8487 -0.030 0.381 0.059 -0.3334 -0.2528 0.9393 + 2748SOL HW2 8488 0.121 0.376 0.047 -0.4059 -0.0039 -0.0498 + 2749SOL OW 8489 2.653 3.009 1.156 -0.7236 0.3165 -0.1004 + 2749SOL HW1 8490 2.728 3.024 1.099 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3.300 0.513 -0.3585 0.3795 -0.3345 + 2755SOL HW1 8508 0.948 3.309 0.538 -0.5357 0.2384 -0.9226 + 2755SOL HW2 8509 1.084 3.373 0.555 -0.8676 0.8874 -0.6776 + 2756SOL OW 8510 0.758 4.403 0.348 0.3250 0.4836 0.3309 + 2756SOL HW1 8511 0.713 4.320 0.363 -0.3395 0.9031 0.6746 + 2756SOL HW2 8512 0.688 4.465 0.332 0.7964 1.1089 0.6798 + 2757SOL OW 8513 4.553 2.257 1.499 -0.4738 0.6046 0.2536 + 2757SOL HW1 8514 4.473 2.267 1.551 -0.8948 -1.2189 -0.0099 + 2757SOL HW2 8515 4.530 2.194 1.431 1.1394 0.1716 0.0834 + 2758SOL OW 8516 4.503 2.667 0.743 -0.0753 0.3917 0.2656 + 2758SOL HW1 8517 4.468 2.629 0.823 -1.9769 -1.0091 -1.1960 + 2758SOL HW2 8518 4.482 2.604 0.674 3.7389 0.3586 -1.0009 + 2759SOL OW 8519 1.330 3.655 0.837 0.1044 -0.4352 -0.2096 + 2759SOL HW1 8520 1.398 3.712 0.873 1.7789 -2.3418 -0.2421 + 2759SOL HW2 8521 1.265 3.647 0.907 0.9823 -0.2797 0.6365 + 2760SOL OW 8522 4.400 0.933 0.819 -0.1537 0.2760 -0.0276 + 2760SOL HW1 8523 4.444 1.014 0.792 1.4857 -0.0733 1.4730 + 2760SOL HW2 8524 4.386 0.885 0.737 0.2516 1.4135 -0.7737 + 2761SOL OW 8525 4.246 1.852 0.304 -0.4416 0.3633 -0.1080 + 2761SOL HW1 8526 4.252 1.947 0.319 0.1039 -0.0054 2.3373 + 2761SOL HW2 8527 4.317 1.833 0.242 -0.7461 1.5890 -0.8531 + 2762SOL OW 8528 2.608 1.465 3.797 -0.0953 0.0267 0.2705 + 2762SOL HW1 8529 2.591 1.535 3.860 -0.3361 -0.2092 0.4697 + 2762SOL HW2 8530 2.528 1.460 3.745 -0.1929 -0.3015 0.4513 + 2763SOL OW 8531 4.445 3.165 0.428 0.5049 -0.3197 0.1210 + 2763SOL HW1 8532 4.430 3.095 0.491 -0.6059 -0.3860 -0.1963 + 2763SOL HW2 8533 4.369 3.223 0.438 1.3076 0.7266 0.2298 + 2764SOL OW 8534 2.794 1.944 0.911 -0.1325 -0.1919 -0.2506 + 2764SOL HW1 8535 2.722 1.946 0.974 0.8242 0.7059 0.8345 + 2764SOL HW2 8536 2.869 1.910 0.961 0.4308 -0.2326 -1.1064 + 2765SOL OW 8537 4.507 2.297 0.041 -0.1221 0.5797 -0.5757 + 2765SOL HW1 8538 4.424 2.274 0.001 -0.2904 -2.1093 1.1936 + 2765SOL HW2 8539 4.484 2.346 0.120 0.0679 1.6950 -1.1957 + 2766SOL OW 8540 4.418 1.711 0.619 -0.4009 -0.2938 0.2848 + 2766SOL HW1 8541 4.354 1.651 0.580 -1.0810 1.6483 -1.6690 + 2766SOL HW2 8542 4.482 1.727 0.549 0.1623 0.7140 1.0246 + 2767SOL OW 8543 3.895 1.545 4.324 0.0336 -0.3478 -0.3474 + 2767SOL HW1 8544 3.914 1.452 4.333 0.6368 -0.1766 0.1519 + 2767SOL HW2 8545 3.877 1.575 4.413 -1.7811 -0.3311 -0.7025 + 2768SOL OW 8546 0.244 2.022 1.140 -0.1482 -0.1412 -0.4803 + 2768SOL HW1 8547 0.223 1.977 1.058 0.2100 -2.1460 0.4875 + 2768SOL HW2 8548 0.279 2.106 1.113 -0.4372 -0.6098 -2.3840 + 2769SOL OW 8549 3.490 3.754 1.473 0.5098 0.2040 0.0093 + 2769SOL HW1 8550 3.517 3.842 1.448 -0.4307 0.9165 1.4643 + 2769SOL HW2 8551 3.395 3.755 1.465 0.5201 -0.8156 -0.3579 + 2770SOL OW 8552 4.049 3.616 1.606 -0.0957 -0.4124 0.2513 + 2770SOL HW1 8553 3.986 3.688 1.608 1.0537 0.6054 -0.0193 + 2770SOL HW2 8554 4.110 3.636 1.677 1.2518 -0.1893 -0.9593 + 2771SOL OW 8555 2.906 1.919 1.259 0.1123 -0.3755 -0.2861 + 2771SOL HW1 8556 2.870 1.860 1.326 0.3022 0.3469 0.4663 + 2771SOL HW2 8557 2.959 1.862 1.203 1.6337 -0.6457 1.3996 + 2772SOL OW 8558 0.651 2.779 1.579 0.0578 0.3030 0.6529 + 2772SOL HW1 8559 0.739 2.746 1.560 0.6120 1.5476 0.9688 + 2772SOL HW2 8560 0.662 2.830 1.660 -0.6386 1.7832 -0.1666 + 2773SOL OW 8561 1.121 2.103 1.109 0.0108 0.6579 -0.1659 + 2773SOL HW1 8562 1.026 2.098 1.104 0.0132 -0.3187 0.6085 + 2773SOL HW2 8563 1.138 2.179 1.164 -0.3226 0.8589 -0.3406 + 2774SOL OW 8564 4.537 0.944 2.371 0.2283 0.1591 0.0686 + 2774SOL HW1 8565 4.629 0.939 2.345 -0.1460 1.5046 -1.6197 + 2774SOL HW2 8566 4.491 0.892 2.305 -0.4084 1.0142 -0.1712 + 2775SOL OW 8567 0.690 0.450 0.959 0.0183 -0.4147 -0.2270 + 2775SOL HW1 8568 0.693 0.371 0.906 -1.4057 -0.2903 -0.5116 + 2775SOL HW2 8569 0.719 0.423 1.046 0.7658 -0.9694 -0.6501 + 2776SOL OW 8570 3.627 2.679 2.961 0.1111 -0.7464 -0.0280 + 2776SOL HW1 8571 3.647 2.682 2.867 -0.1035 -0.3936 -0.0619 + 2776SOL HW2 8572 3.689 2.615 2.996 0.4322 -0.6154 -0.3504 + 2777SOL OW 8573 3.512 2.803 1.712 0.1502 0.5439 0.6862 + 2777SOL HW1 8574 3.604 2.823 1.730 1.4224 -2.5331 -1.9358 + 2777SOL HW2 8575 3.502 2.711 1.736 -1.7336 0.3102 -0.8565 + 2778SOL OW 8576 3.279 3.319 1.154 -0.3875 0.1639 -0.2692 + 2778SOL HW1 8577 3.322 3.234 1.151 -0.8328 -0.0906 0.5127 + 2778SOL HW2 8578 3.343 3.379 1.114 0.6031 -0.2490 0.6679 + 2779SOL OW 8579 4.404 2.967 2.034 -0.0296 -0.1835 0.2397 + 2779SOL HW1 8580 4.309 2.979 2.041 -0.4767 -3.3247 0.0709 + 2779SOL HW2 8581 4.424 2.994 1.945 -1.1828 -1.9379 -0.5723 + 2780SOL OW 8582 4.294 0.999 1.983 -0.4379 -0.9220 0.1386 + 2780SOL HW1 8583 4.270 1.060 1.913 1.0463 -2.4726 -1.7982 + 2780SOL HW2 8584 4.341 1.052 2.046 -2.1212 0.5848 0.1734 + 2781SOL OW 8585 4.570 1.335 1.371 -0.1565 0.5945 0.4945 + 2781SOL HW1 8586 4.648 1.383 1.342 -0.2787 1.1651 1.1056 + 2781SOL HW2 8587 4.498 1.397 1.360 -0.1956 0.8516 2.0744 + 2782SOL OW 8588 1.012 3.219 4.217 -0.1727 -0.1798 0.0326 + 2782SOL HW1 8589 0.946 3.286 4.233 -0.3477 -0.0280 -1.2061 + 2782SOL HW2 8590 1.087 3.267 4.183 -0.7361 -0.7082 -2.0323 + 2783SOL OW 8591 4.431 1.577 1.309 0.1247 0.6478 0.5664 + 2783SOL HW1 8592 4.453 1.669 1.320 1.1464 0.5654 -0.6409 + 2783SOL HW2 8593 4.419 1.566 1.214 -0.0341 -0.4356 0.6990 + 2784SOL OW 8594 3.767 2.941 4.148 0.6700 -0.0946 -0.7808 + 2784SOL HW1 8595 3.781 2.887 4.070 2.2672 0.2860 -0.7705 + 2784SOL HW2 8596 3.788 3.030 4.120 0.9538 0.0893 -0.0044 + 2785SOL OW 8597 3.292 3.285 0.375 0.6429 -0.1741 1.0535 + 2785SOL HW1 8598 3.218 3.293 0.315 0.8361 -0.5659 0.7637 + 2785SOL HW2 8599 3.292 3.193 0.401 3.2419 -1.0544 -1.7999 + 2786SOL OW 8600 3.021 2.149 0.520 -0.0645 0.2087 0.4677 + 2786SOL HW1 8601 3.042 2.170 0.611 0.3076 2.3861 -0.1016 + 2786SOL HW2 8602 3.106 2.135 0.478 -0.2170 -0.4659 0.3839 + 2787SOL OW 8603 3.974 2.385 1.373 -0.0741 -0.3098 -0.4003 + 2787SOL HW1 8604 3.981 2.474 1.339 -0.3475 0.1627 0.7759 + 2787SOL HW2 8605 3.882 2.376 1.397 0.2737 -0.3874 0.9047 + 2788SOL OW 8606 2.127 3.464 0.921 0.1916 -0.0049 -0.1539 + 2788SOL HW1 8607 2.106 3.538 0.863 3.6163 -0.7524 -2.4969 + 2788SOL HW2 8608 2.167 3.505 0.998 1.1840 0.6920 -1.0215 + 2789SOL OW 8609 3.878 2.533 1.919 -0.0140 0.0620 -0.5035 + 2789SOL HW1 8610 3.821 2.491 1.984 0.4738 2.6534 1.6918 + 2789SOL HW2 8611 3.959 2.482 1.921 -0.6079 -0.8867 -0.3229 + 2790SOL OW 8612 3.265 2.614 0.029 0.3347 0.1059 -0.4220 + 2790SOL HW1 8613 3.213 2.576 -0.042 -0.1789 -0.2131 0.1217 + 2790SOL HW2 8614 3.229 2.574 0.108 -1.1770 2.7703 0.2997 + 2791SOL OW 8615 4.425 3.176 1.476 0.2410 -0.4826 -0.2118 + 2791SOL HW1 8616 4.366 3.103 1.495 0.0699 0.0361 1.2815 + 2791SOL HW2 8617 4.403 3.242 1.542 -0.5147 1.4500 -2.3271 + 2792SOL OW 8618 4.058 3.010 1.636 -0.1433 -0.3924 0.3088 + 2792SOL HW1 8619 4.095 3.098 1.629 -0.3002 -0.1601 2.0648 + 2792SOL HW2 8620 3.973 3.015 1.592 0.3081 0.0546 -0.5098 + 2793SOL OW 8621 3.449 2.646 0.863 -0.5138 -0.0350 0.2544 + 2793SOL HW1 8622 3.372 2.672 0.914 0.6419 0.4358 1.8109 + 2793SOL HW2 8623 3.438 2.688 0.778 -1.2374 1.2556 0.9821 + 2794SOL OW 8624 3.726 2.459 2.127 -0.2741 0.0028 -0.4518 + 2794SOL HW1 8625 3.785 2.455 2.202 2.2010 0.7979 -2.2975 + 2794SOL HW2 8626 3.686 2.546 2.132 -1.7495 -0.7307 1.0906 + 2795SOL OW 8627 0.446 3.559 1.316 -0.4280 0.3370 -0.1570 + 2795SOL HW1 8628 0.414 3.648 1.329 0.2238 0.6411 -0.5950 + 2795SOL HW2 8629 0.481 3.534 1.402 -0.6115 0.5010 -0.0329 + 2796SOL OW 8630 0.337 3.702 0.256 -0.6064 -0.3849 0.2641 + 2796SOL HW1 8631 0.351 3.630 0.318 -0.9586 0.7922 1.7662 + 2796SOL HW2 8632 0.319 3.778 0.312 -3.0890 0.2794 -1.3403 + 2797SOL OW 8633 3.629 1.485 4.032 0.2805 -0.6179 0.3256 + 2797SOL HW1 8634 3.557 1.426 4.057 -0.7255 1.2571 1.9053 + 2797SOL HW2 8635 3.590 1.542 3.965 0.7771 -0.6664 -0.0035 + 2798SOL OW 8636 2.323 0.371 2.013 -0.1320 -0.0116 -0.2609 + 2798SOL HW1 8637 2.377 0.448 1.996 3.6303 -2.5981 -0.6264 + 2798SOL HW2 8638 2.302 0.377 2.107 0.1477 1.4218 -0.2818 + 2799SOL OW 8639 0.293 3.488 0.072 0.5705 -0.1289 -0.1518 + 2799SOL HW1 8640 0.313 3.572 0.114 0.8205 -0.5307 0.5512 + 2799SOL HW2 8641 0.307 3.504 -0.021 2.9309 -0.0208 0.1755 + 2800SOL OW 8642 3.768 2.436 0.465 0.5563 -0.1890 -0.3701 + 2800SOL HW1 8643 3.717 2.479 0.534 -1.0603 -1.3064 -0.8386 + 2800SOL HW2 8644 3.739 2.477 0.384 -0.4319 -1.5831 -0.7451 + 2801SOL OW 8645 3.882 3.601 0.230 -0.0219 0.7386 -0.2438 + 2801SOL HW1 8646 3.799 3.631 0.194 -0.2076 0.8033 0.2454 + 2801SOL HW2 8647 3.885 3.637 0.319 0.6506 0.9728 -0.3524 + 2802SOL OW 8648 4.329 2.320 1.098 -0.1264 -0.1385 -0.3278 + 2802SOL HW1 8649 4.305 2.285 1.184 0.9080 2.2371 1.0023 + 2802SOL HW2 8650 4.245 2.331 1.053 -0.7915 -0.2768 0.8462 + 2803SOL OW 8651 0.172 3.459 0.980 0.2061 0.3343 0.2314 + 2803SOL HW1 8652 0.168 3.551 1.005 1.3957 0.3093 0.5459 + 2803SOL HW2 8653 0.188 3.412 1.063 -1.2126 -0.2339 0.1976 + 2804SOL OW 8654 3.894 3.529 3.602 0.1910 -0.5346 -0.2996 + 2804SOL HW1 8655 3.863 3.585 3.531 -3.1192 -0.4345 1.1015 + 2804SOL HW2 8656 3.881 3.440 3.570 -1.8709 -0.4947 0.3510 + 2805SOL OW 8657 3.376 2.584 2.295 0.1117 0.4522 0.1689 + 2805SOL HW1 8658 3.328 2.503 2.312 -0.0090 0.9832 2.6050 + 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2912SOL HW2 8980 4.223 3.200 3.026 0.4140 -0.4699 -0.0452 + 2913SOL OW 8981 2.924 3.764 1.483 0.4197 0.0550 -0.4341 + 2913SOL HW1 8982 2.892 3.694 1.427 -0.7300 0.2293 -0.0025 + 2913SOL HW2 8983 2.909 3.732 1.572 1.2292 0.2427 -0.2259 + 2914SOL OW 8984 4.426 1.866 3.928 0.2506 0.5513 -0.1605 + 2914SOL HW1 8985 4.405 1.918 3.850 0.6079 0.3511 -0.3875 + 2914SOL HW2 8986 4.474 1.791 3.894 -0.9680 -0.3475 0.0775 + 2915SOL OW 8987 4.004 4.453 2.751 -0.0809 0.4647 -0.3730 + 2915SOL HW1 8988 3.932 4.503 2.714 -1.4922 0.5291 2.2751 + 2915SOL HW2 8989 4.052 4.516 2.804 1.5754 0.2827 -1.6474 + 2916SOL OW 8990 3.732 2.664 2.700 -0.2506 -0.3487 -0.7438 + 2916SOL HW1 8991 3.766 2.752 2.691 2.1258 -1.2709 -0.9903 + 2916SOL HW2 8992 3.724 2.632 2.610 1.6370 -1.3860 -0.5637 + 2917SOL OW 8993 3.514 2.010 0.511 -0.7503 0.1380 -0.1110 + 2917SOL HW1 8994 3.588 2.071 0.500 -0.4066 -0.0464 1.1045 + 2917SOL HW2 8995 3.553 1.923 0.499 -0.8925 0.0774 -0.1278 + 2918SOL OW 8996 4.237 2.265 4.484 0.1790 -0.9270 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HW2 9301 4.553 4.227 1.887 0.0704 0.8730 0.6326 + 3020SOL OW 9302 1.224 3.952 1.509 -0.4733 0.4188 0.2773 + 3020SOL HW1 9303 1.140 3.965 1.553 -1.2449 0.0586 -1.0633 + 3020SOL HW2 9304 1.244 4.037 1.469 -1.5452 -0.2277 -1.6815 + 3021SOL OW 9305 2.736 4.469 3.062 0.8651 -0.1170 0.1638 + 3021SOL HW1 9306 2.657 4.489 3.011 0.0821 -0.0223 1.3795 + 3021SOL HW2 9307 2.750 4.547 3.116 1.4825 -0.3420 0.3348 + 3022SOL OW 9308 3.715 0.096 1.981 -0.0370 0.0267 0.3613 + 3022SOL HW1 9309 3.797 0.142 1.999 -0.5399 0.7726 0.7969 + 3022SOL HW2 9310 3.742 0.010 1.948 0.9177 0.6206 -0.4169 + 3023SOL OW 9311 1.009 2.553 0.010 -0.2977 -0.0234 -0.5452 + 3023SOL HW1 9312 0.971 2.517 0.090 -0.1068 -0.7907 -0.8008 + 3023SOL HW2 9313 1.056 2.480 -0.029 0.8763 0.7471 -0.5832 + 3024SOL OW 9314 4.134 4.265 2.554 -0.1939 0.6693 -0.1703 + 3024SOL HW1 9315 4.108 4.298 2.640 1.0694 1.4784 -0.0886 + 3024SOL HW2 9316 4.110 4.334 2.493 -0.5047 0.3641 -0.3945 + 3025SOL OW 9317 0.217 1.061 0.226 -0.6245 -0.2362 0.4026 + 3025SOL HW1 9318 0.239 1.109 0.146 -1.1051 0.4336 0.6736 + 3025SOL HW2 9319 0.171 1.124 0.281 0.1612 -0.5366 1.4316 + 3026SOL OW 9320 3.673 2.762 2.168 -0.6173 0.3851 0.6363 + 3026SOL HW1 9321 3.589 2.807 2.162 -0.4640 0.2992 -4.1458 + 3026SOL HW2 9322 3.736 2.824 2.130 0.5972 -1.4138 -0.3656 + 3027SOL OW 9323 0.462 4.185 3.948 0.6239 0.3778 0.2050 + 3027SOL HW1 9324 0.503 4.224 3.870 -1.3935 0.6907 -0.7472 + 3027SOL HW2 9325 0.399 4.123 3.912 -1.2272 1.4378 1.5429 + 3028SOL OW 9326 0.629 1.373 3.630 -0.3208 -0.0831 -0.3228 + 3028SOL HW1 9327 0.536 1.395 3.641 -0.5221 -0.5913 -0.9296 + 3028SOL HW2 9328 0.676 1.450 3.663 -0.9054 -0.6230 1.8289 + 3029SOL OW 9329 3.802 0.835 2.310 -0.1137 -0.3436 0.3883 + 3029SOL HW1 9330 3.771 0.828 2.400 -2.1818 -1.7442 -0.3826 + 3029SOL HW2 9331 3.838 0.748 2.290 0.8889 0.1378 0.0394 + 3030SOL OW 9332 3.003 1.014 3.305 0.2659 -0.2960 -0.3235 + 3030SOL HW1 9333 3.055 0.934 3.293 1.3759 0.4770 -0.7584 + 3030SOL HW2 9334 2.993 1.048 3.216 -0.1516 0.0790 -0.1282 + 3031SOL OW 9335 4.188 2.528 3.902 0.1497 -0.4370 0.1386 + 3031SOL HW1 9336 4.125 2.467 3.863 1.6824 -1.6925 -0.4269 + 3031SOL HW2 9337 4.231 2.569 3.827 -0.6514 1.1424 0.5194 + 3032SOL OW 9338 4.341 4.015 3.508 -0.0340 0.2748 -0.7429 + 3032SOL HW1 9339 4.347 4.034 3.601 -0.2659 -0.4857 -0.5713 + 3032SOL HW2 9340 4.424 3.973 3.486 0.6016 1.7113 -1.1873 + 3033SOL OW 9341 1.177 4.342 3.278 0.2692 0.2523 0.1020 + 3033SOL HW1 9342 1.266 4.353 3.245 0.5783 -0.7718 0.5747 + 3033SOL HW2 9343 1.124 4.401 3.224 1.0423 -0.0766 -1.0324 + 3034SOL OW 9344 3.860 1.368 2.367 0.1758 -0.3081 0.2310 + 3034SOL HW1 9345 3.906 1.310 2.306 1.2314 0.1582 0.5795 + 3034SOL HW2 9346 3.892 1.344 2.453 0.5365 0.7133 0.3886 + 3035SOL OW 9347 3.265 3.911 2.848 0.5196 -0.3650 -0.3788 + 3035SOL HW1 9348 3.187 3.855 2.839 -0.5768 0.9346 0.8640 + 3035SOL HW2 9349 3.280 3.916 2.943 0.7370 1.2714 -0.4917 + 3036SOL OW 9350 4.442 3.801 1.613 -0.0481 0.2403 -0.4046 + 3036SOL HW1 9351 4.517 3.741 1.604 -0.5494 -0.1490 -2.2453 + 3036SOL HW2 9352 4.480 3.884 1.641 1.3946 0.7326 -3.6665 + 3037SOL OW 9353 3.728 4.397 3.429 -0.1637 -0.4200 0.6256 + 3037SOL HW1 9354 3.688 4.310 3.426 3.2180 -1.9902 -1.2059 + 3037SOL HW2 9355 3.670 4.452 3.376 -1.8956 -1.7062 1.1325 + 3038SOL OW 9356 3.484 1.224 4.093 0.4235 0.4156 0.0762 + 3038SOL HW1 9357 3.449 1.181 4.171 0.5384 -1.0379 -0.6570 + 3038SOL HW2 9358 3.444 1.178 4.020 1.0446 1.1414 -0.7348 + 3039SOL OW 9359 4.070 3.736 3.071 0.1330 -0.4625 0.0187 + 3039SOL HW1 9360 4.034 3.651 3.046 -0.5216 -0.5580 1.2640 + 3039SOL HW2 9361 4.040 3.796 3.002 0.2998 -1.1726 -0.6698 + 3040SOL OW 9362 0.030 0.150 3.794 -0.0985 0.0327 0.2045 + 3040SOL HW1 9363 0.092 0.118 3.727 -1.2556 -2.4423 0.2771 + 3040SOL HW2 9364 0.065 0.236 3.819 1.3538 0.2260 -2.2858 + 3041SOL OW 9365 0.375 4.153 1.099 0.4165 0.0065 0.0560 + 3041SOL HW1 9366 0.319 4.219 1.059 -1.2607 -1.3676 0.0801 + 3041SOL HW2 9367 0.324 4.120 1.173 1.8700 -0.2382 0.9600 + 3042SOL OW 9368 0.945 3.511 2.131 -0.0211 0.5935 0.0355 + 3042SOL HW1 9369 0.890 3.438 2.161 0.4642 -0.2956 -1.1938 + 3042SOL HW2 9370 0.929 3.581 2.194 -2.5067 0.3101 -0.2254 + 3043SOL OW 9371 3.595 4.541 3.256 -0.0215 -0.0488 -0.0200 + 3043SOL HW1 9372 3.606 4.602 3.329 -0.2842 -0.9005 0.7457 + 3043SOL HW2 9373 3.527 4.581 3.202 0.3590 0.7213 0.0563 + 3044SOL OW 9374 4.141 0.413 3.792 0.0588 -0.6857 0.1128 + 3044SOL HW1 9375 4.133 0.331 3.839 0.8499 -0.0329 1.3866 + 3044SOL HW2 9376 4.082 0.473 3.838 1.2927 0.1229 0.6393 + 3045SOL OW 9377 0.119 4.022 2.247 -0.2404 0.4488 -0.0684 + 3045SOL HW1 9378 0.207 3.985 2.253 -1.5003 -2.7973 -0.1939 + 3045SOL HW2 9379 0.120 4.073 2.166 1.0241 -1.1253 -1.0903 + 3046SOL OW 9380 0.453 4.569 1.937 -0.5008 -0.0914 0.1402 + 3046SOL HW1 9381 0.417 4.624 2.007 -1.0699 0.4342 -0.5561 + 3046SOL HW2 9382 0.459 4.627 1.862 2.1587 -0.0600 0.3062 + 3047SOL OW 9383 2.719 0.077 3.497 0.7258 -0.4345 0.1360 + 3047SOL HW1 9384 2.700 0.023 3.574 -2.4162 0.2932 -0.0528 + 3047SOL HW2 9385 2.705 0.167 3.528 -0.0709 -0.1099 -1.1342 + 3048SOL OW 9386 4.023 1.419 3.629 0.2908 -0.0022 -0.1785 + 3048SOL HW1 9387 4.024 1.326 3.652 0.2621 0.2095 0.6721 + 3048SOL HW2 9388 3.934 1.448 3.648 0.9370 0.7529 1.7898 + 3049SOL OW 9389 3.464 2.389 4.135 -0.2498 0.5547 -0.7225 + 3049SOL HW1 9390 3.426 2.400 4.222 0.6215 -0.4711 -0.1980 + 3049SOL HW2 9391 3.521 2.466 4.123 -0.7755 0.9616 -0.6075 + 3050SOL OW 9392 4.067 0.470 1.898 0.8630 0.1587 0.1656 + 3050SOL HW1 9393 4.034 0.560 1.895 -0.2770 -0.2512 -0.1629 + 3050SOL HW2 9394 4.071 0.442 1.807 1.9235 0.1220 0.2217 + 3051SOL OW 9395 3.198 2.877 2.602 0.0339 0.5947 0.3448 + 3051SOL HW1 9396 3.211 2.855 2.695 0.3524 1.2125 0.4439 + 3051SOL HW2 9397 3.151 2.801 2.567 -0.6020 0.6116 1.1421 + 3052SOL OW 9398 2.542 3.825 3.190 0.5254 -0.5286 0.2447 + 3052SOL HW1 9399 2.526 3.851 3.100 0.7630 -1.8962 -0.2076 + 3052SOL HW2 9400 2.515 3.900 3.242 0.4445 0.2908 -0.9667 + 3053SOL OW 9401 3.615 1.762 3.595 0.2010 0.0484 0.0028 + 3053SOL HW1 9402 3.704 1.762 3.561 -0.1102 0.4175 -0.8535 + 3053SOL HW2 9403 3.571 1.832 3.546 -1.2793 -1.9032 -1.5399 + 3054SOL OW 9404 4.328 0.145 3.801 0.5132 0.2106 0.2418 + 3054SOL HW1 9405 4.398 0.203 3.771 0.6873 -0.0653 0.1226 + 3054SOL HW2 9406 4.365 0.057 3.797 0.1901 0.0730 0.2644 + 3055SOL OW 9407 4.145 0.739 3.955 0.5951 -0.1913 -0.7802 + 3055SOL HW1 9408 4.102 0.717 4.038 0.0538 -1.5319 -1.3923 + 3055SOL HW2 9409 4.216 0.798 3.980 0.1058 -0.1460 0.5757 + 3056SOL OW 9410 3.884 4.029 3.972 0.4051 -0.5780 0.0697 + 3056SOL HW1 9411 3.899 3.981 4.053 1.6516 -1.2789 -0.5687 + 3056SOL HW2 9412 3.949 3.994 3.911 -0.4593 0.0183 -1.1985 + 3057SOL OW 9413 3.175 3.511 0.481 -0.0601 0.0964 -0.3807 + 3057SOL HW1 9414 3.224 3.433 0.455 -1.2534 -1.2458 1.2123 + 3057SOL HW2 9415 3.240 3.568 0.522 -0.0537 -2.5300 3.5897 + 3058SOL OW 9416 0.216 4.378 3.604 0.0848 -0.4787 0.2528 + 3058SOL HW1 9417 0.165 4.458 3.617 1.7938 0.5374 0.8687 + 3058SOL HW2 9418 0.266 4.395 3.524 -0.0257 -1.1867 0.0356 + 3059SOL OW 9419 3.817 0.696 4.472 -0.2182 0.0484 -0.1246 + 3059SOL HW1 9420 3.793 0.779 4.432 -1.5368 -0.3300 -0.1570 + 3059SOL HW2 9421 3.900 0.713 4.516 0.2416 0.9892 -1.3341 + 3060SOL OW 9422 0.636 4.445 3.088 -1.0282 0.0747 -0.2630 + 3060SOL HW1 9423 0.607 4.372 3.033 -1.5912 -0.1280 0.2944 + 3060SOL HW2 9424 0.732 4.444 3.081 -1.0681 -0.3068 -0.7803 + 3061SOL OW 9425 0.427 4.341 4.389 -0.1597 -0.5947 0.1144 + 3061SOL HW1 9426 0.432 4.258 4.435 -0.7654 0.7092 2.6323 + 3061SOL HW2 9427 0.503 4.391 4.419 -0.4259 0.2042 -0.4964 + 3062SOL OW 9428 3.994 3.912 3.757 0.2224 0.2090 -0.3806 + 3062SOL HW1 9429 4.003 3.943 3.667 0.9040 0.0441 -0.3705 + 3062SOL HW2 9430 4.047 3.832 3.761 1.3247 0.9501 0.5226 + 3063SOL OW 9431 0.047 3.634 4.177 0.2247 0.0843 0.0641 + 3063SOL HW1 9432 0.087 3.596 4.099 -2.0623 -0.0036 -1.1019 + 3063SOL HW2 9433 0.007 3.716 4.146 0.3101 0.6393 1.3896 + 3064SOL OW 9434 0.518 3.702 4.407 -0.4202 -0.3670 0.0088 + 3064SOL HW1 9435 0.425 3.720 4.421 -0.4590 -0.1786 -0.4763 + 3064SOL HW2 9436 0.560 3.730 4.488 -0.6841 0.3544 -0.0999 + 3065SOL OW 9437 4.307 3.849 3.146 1.0019 -0.1804 0.7414 + 3065SOL HW1 9438 4.214 3.830 3.132 1.4117 -0.8453 -1.2873 + 3065SOL HW2 9439 4.334 3.788 3.214 -0.3330 0.8858 2.2577 + 3066SOL OW 9440 3.948 4.123 0.413 -0.1402 -0.1473 0.2936 + 3066SOL HW1 9441 4.006 4.174 0.356 0.9053 -0.9326 0.6301 + 3066SOL HW2 9442 3.870 4.177 0.423 0.5405 0.9408 -0.1614 + 3067SOL OW 9443 0.024 4.205 0.612 -0.4356 -0.5174 -0.4975 + 3067SOL HW1 9444 0.102 4.164 0.649 -0.1992 -0.8071 -1.3193 + 3067SOL HW2 9445 0.030 4.188 0.518 -1.9496 -1.3137 -0.4587 + 3068SOL OW 9446 2.884 4.246 0.834 0.6542 0.0771 -0.3837 + 3068SOL HW1 9447 2.862 4.154 0.818 2.7549 0.1003 -3.9047 + 3068SOL HW2 9448 2.834 4.269 0.912 -0.5220 -3.8260 0.1295 + 3069SOL OW 9449 0.197 3.211 3.753 -0.0125 -0.4801 0.2804 + 3069SOL HW1 9450 0.165 3.281 3.696 -0.8387 -1.2122 -0.1668 + 3069SOL HW2 9451 0.258 3.161 3.698 0.3842 -0.2682 0.5225 + 3070SOL OW 9452 3.932 4.506 3.998 -0.6576 0.1946 0.9421 + 3070SOL HW1 9453 3.852 4.543 4.035 -0.6298 1.1420 0.0476 + 3070SOL HW2 9454 3.902 4.433 3.943 -0.8152 -0.1703 1.5060 + 3071SOL OW 9455 2.541 2.744 3.567 0.8749 -0.1585 0.0995 + 3071SOL HW1 9456 2.546 2.650 3.583 0.4872 -0.0993 0.5832 + 3071SOL HW2 9457 2.607 2.782 3.625 0.2701 -0.0417 0.7181 + 3072SOL OW 9458 4.226 3.177 2.838 -0.6410 -0.2926 -0.4330 + 3072SOL HW1 9459 4.134 3.199 2.826 -0.4618 -0.3324 -1.8989 + 3072SOL HW2 9460 4.273 3.236 2.779 0.2553 -0.4294 0.1363 + 3073SOL OW 9461 3.639 4.250 4.240 -0.6671 0.8092 -0.0771 + 3073SOL HW1 9462 3.620 4.156 4.242 0.6416 0.5537 1.3709 + 3073SOL HW2 9463 3.554 4.291 4.223 -1.2687 -0.6154 -0.6326 + 3074SOL OW 9464 0.424 3.422 4.057 -0.0667 -0.2568 -0.0882 + 3074SOL HW1 9465 0.493 3.386 4.001 -3.1842 -0.5238 -3.9811 + 3074SOL HW2 9466 0.452 3.512 4.076 2.0518 -0.8557 -0.2995 + 3075SOL OW 9467 0.188 0.078 3.587 -0.0824 -0.4642 -0.6687 + 3075SOL HW1 9468 0.284 0.073 3.590 -0.0228 -0.3717 -1.8181 + 3075SOL HW2 9469 0.168 0.074 3.493 -1.1950 -0.3222 -0.4381 + 3076SOL OW 9470 0.327 4.433 3.360 0.2878 -0.0334 0.0150 + 3076SOL HW1 9471 0.247 4.411 3.312 -0.1348 -0.5184 0.9306 + 3076SOL HW2 9472 0.342 4.525 3.339 -1.6886 0.6562 1.4661 + 3077CL CL 9473 1.227 1.871 2.756 0.0210 -0.1631 -0.3716 + 4.57054 4.57054 4.57054 diff --git a/tests/benchmark_mol/conf3.gro b/tests/benchmark_mol/conf3.gro new file mode 100644 index 00000000..2f667053 --- /dev/null +++ b/tests/benchmark_mol/conf3.gro @@ -0,0 +1,9476 @@ +TC5B in water + 9473 + 1ASN N 1 1.120 2.777 1.604 -0.6201 0.2837 0.1286 + 1ASN H1 2 1.019 2.783 1.601 -0.5687 1.3644 0.5561 + 1ASN H2 3 1.153 2.821 1.689 1.0401 0.0871 -0.3980 + 1ASN H3 4 1.161 2.838 1.535 1.5769 1.9049 2.8145 + 1ASN CA 5 1.168 2.638 1.579 0.2191 -0.0103 0.2400 + 1ASN HA 6 1.125 2.593 1.668 -1.8332 -1.8518 -1.6038 + 1ASN CB 7 1.106 2.584 1.452 0.2401 0.2985 0.6630 + 1ASN HB1 8 1.159 2.612 1.361 -0.9504 1.6209 0.3733 + 1ASN HB2 9 0.999 2.603 1.451 -0.2925 -2.3867 -2.0511 + 1ASN CG 10 1.113 2.433 1.472 0.0870 0.4633 0.9903 + 1ASN OD1 11 1.042 2.370 1.550 0.1301 -0.3259 0.2855 + 1ASN ND2 12 1.205 2.366 1.401 0.4309 0.6028 -0.7961 + 1ASN HD21 13 1.272 2.414 1.342 1.2710 -1.2210 -1.3453 + 1ASN HD22 14 1.222 2.269 1.424 5.5803 1.7282 0.7256 + 1ASN C 15 1.318 2.626 1.577 0.3732 -0.4514 -0.9065 + 1ASN O 16 1.362 2.526 1.628 0.5213 -0.7825 0.1721 + 2LEU N 17 1.388 2.728 1.523 -0.3547 -0.1980 -0.5603 + 2LEU H 18 1.345 2.810 1.483 0.6576 0.1328 -1.0069 + 2LEU CA 19 1.533 2.725 1.497 -0.4584 -0.3686 1.2633 + 2LEU HA 20 1.556 2.636 1.438 0.7515 2.6616 -3.0643 + 2LEU CB 21 1.566 2.829 1.389 -0.0831 0.3878 0.2438 + 2LEU HB1 22 1.487 2.817 1.315 2.2682 2.4597 -2.7386 + 2LEU HB2 23 1.659 2.802 1.340 -0.2791 -1.3193 0.7917 + 2LEU CG 24 1.568 2.974 1.437 0.3395 0.1510 -0.9432 + 2LEU HG 25 1.486 2.998 1.505 1.2657 1.2880 -0.1959 + 2LEU CD1 26 1.692 3.007 1.524 0.1025 0.2489 0.0084 + 2LEU HD11 27 1.668 2.984 1.628 0.1905 -0.2929 -0.0880 + 2LEU HD12 28 1.783 2.961 1.486 -0.3061 0.8661 -1.7743 + 2LEU HD13 29 1.707 3.114 1.516 -0.5369 0.3690 0.3310 + 2LEU CD2 30 1.569 3.074 1.323 -0.7748 -0.7214 0.3664 + 2LEU HD21 31 1.549 3.181 1.333 -1.9083 -0.7859 -1.0137 + 2LEU HD22 32 1.669 3.075 1.277 0.2388 2.3545 2.4601 + 2LEU HD23 33 1.493 3.032 1.257 -1.3688 -1.5016 1.5433 + 2LEU C 34 1.624 2.724 1.623 0.3777 -1.1878 -0.4136 + 2LEU O 35 1.742 2.689 1.611 0.6090 -0.2264 0.6847 + 3TYR N 36 1.575 2.761 1.739 -0.5983 -0.1989 -0.0916 + 3TYR H 37 1.482 2.801 1.745 -0.9165 -0.5517 -2.1884 + 3TYR CA 38 1.652 2.746 1.862 -0.6920 -0.1044 0.2664 + 3TYR HA 39 1.760 2.760 1.848 -0.9632 3.6825 1.3711 + 3TYR CB 40 1.615 2.858 1.960 -0.0739 -0.0484 0.4927 + 3TYR HB1 41 1.507 2.871 1.964 -0.5875 -2.7078 -2.6063 + 3TYR HB2 42 1.648 2.955 1.924 1.0948 -0.6156 -0.0188 + 3TYR CG 43 1.661 2.837 2.109 0.3788 0.6466 -0.6075 + 3TYR CD1 44 1.572 2.778 2.199 -0.0254 -0.6990 0.0749 + 3TYR HD1 45 1.488 2.723 2.160 -0.0130 0.9177 -2.3354 + 3TYR CE1 46 1.603 2.769 2.335 0.1504 0.4692 0.3918 + 3TYR HE1 47 1.533 2.729 2.408 0.6915 -0.6905 0.2730 + 3TYR CZ 48 1.735 2.816 2.379 0.2912 0.4293 0.6536 + 3TYR OH 49 1.767 2.801 2.507 -0.0234 -0.3806 0.1300 + 3TYR HH 50 1.843 2.853 2.533 1.7187 -1.3700 -2.7034 + 3TYR CE2 51 1.825 2.871 2.288 0.1244 0.0060 0.3138 + 3TYR HE2 52 1.924 2.903 2.317 -0.2599 1.4465 0.0487 + 3TYR CD2 53 1.782 2.885 2.156 -0.2822 0.0324 -0.0376 + 3TYR HD2 54 1.850 2.928 2.083 0.4881 -0.8467 0.1386 + 3TYR C 55 1.626 2.606 1.915 -0.0869 -0.3847 0.3314 + 3TYR O 56 1.718 2.542 1.967 0.1773 -1.0095 -0.0412 + 4ILE N 57 1.508 2.551 1.894 -0.1192 -0.5846 0.4933 + 4ILE H 58 1.444 2.599 1.832 0.3982 0.2361 0.5875 + 4ILE CA 59 1.495 2.410 1.917 -0.0087 0.0216 -0.2539 + 4ILE HA 60 1.535 2.406 2.019 2.6183 0.1701 -1.2297 + 4ILE CB 61 1.348 2.362 1.920 0.6304 0.1871 -0.6147 + 4ILE HB 62 1.298 2.414 1.839 -0.0461 -0.3534 -0.5472 + 4ILE CG2 63 1.331 2.206 1.893 -0.1702 -0.7206 0.0810 + 4ILE HG21 64 1.227 2.181 1.914 -0.5506 1.5689 1.0655 + 4ILE HG22 65 1.363 2.184 1.791 0.9725 0.1914 0.2305 + 4ILE HG23 66 1.394 2.150 1.961 1.2334 -1.2055 -1.6002 + 4ILE CG1 67 1.262 2.409 2.038 -0.3530 0.3890 -0.6077 + 4ILE HG11 68 1.161 2.370 2.024 -1.4941 3.3117 -0.8927 + 4ILE HG12 69 1.257 2.518 2.044 -0.3100 0.3419 0.3131 + 4ILE CD 70 1.319 2.363 2.172 0.3303 -0.2073 -0.6480 + 4ILE HD1 71 1.262 2.398 2.258 -0.8631 -1.2498 -1.0033 + 4ILE HD2 72 1.337 2.255 2.169 0.1797 -0.2169 -1.3469 + 4ILE HD3 73 1.415 2.415 2.180 -1.2155 2.3935 1.5835 + 4ILE C 74 1.590 2.326 1.829 -0.5824 0.4488 -0.1795 + 4ILE O 75 1.663 2.237 1.877 -0.1599 0.6574 0.2925 + 5GLN N 76 1.600 2.363 1.702 -0.3124 -0.1908 -0.2418 + 5GLN H 77 1.539 2.425 1.650 0.8470 0.8208 -0.4124 + 5GLN CA 78 1.685 2.288 1.610 -0.6444 0.0563 -0.9613 + 5GLN HA 79 1.663 2.181 1.614 0.4796 -0.1668 -0.4660 + 5GLN CB 80 1.645 2.336 1.471 0.3501 -0.7326 0.4093 + 5GLN HB1 81 1.673 2.441 1.461 1.1812 -1.0109 -0.2115 + 5GLN HB2 82 1.538 2.328 1.454 0.3959 -1.2630 0.3827 + 5GLN CG 83 1.711 2.260 1.356 0.1198 0.3377 -0.1474 + 5GLN HG1 84 1.818 2.276 1.365 0.0561 0.3050 0.7126 + 5GLN HG2 85 1.685 2.291 1.255 0.9372 0.3581 -0.3508 + 5GLN CD 86 1.699 2.104 1.367 0.3217 -0.2519 0.4393 + 5GLN OE1 87 1.591 2.053 1.390 0.2138 -0.2487 0.6958 + 5GLN NE2 88 1.809 2.026 1.363 0.0863 -0.1630 -0.4786 + 5GLN HE21 89 1.901 2.067 1.370 0.1764 -0.2407 -1.1561 + 5GLN HE22 90 1.798 1.926 1.362 0.0815 -0.1840 1.4526 + 5GLN C 91 1.835 2.305 1.637 0.2930 0.0894 -0.9199 + 5GLN O 92 1.916 2.208 1.605 -0.2397 -0.2381 -0.4353 + 6TRP N 93 1.880 2.420 1.686 -0.4164 0.3746 -0.0131 + 6TRP H 94 1.819 2.500 1.672 -2.1980 -0.7648 1.0687 + 6TRP CA 95 2.009 2.439 1.744 -0.1222 0.0715 0.3007 + 6TRP HA 96 2.082 2.411 1.668 -2.5750 0.9523 -2.4293 + 6TRP CB 97 2.033 2.587 1.767 -0.5089 0.0182 -0.0627 + 6TRP HB1 98 1.948 2.627 1.822 -0.3755 -0.9798 0.8996 + 6TRP HB2 99 2.029 2.631 1.668 -0.4630 -0.8204 -0.4439 + 6TRP CG 100 2.162 2.624 1.835 -0.5185 0.1998 -0.8424 + 6TRP CD1 101 2.268 2.661 1.770 -0.3338 -0.9326 0.2487 + 6TRP HD1 102 2.270 2.666 1.662 -1.0560 -0.5838 0.2477 + 6TRP NE1 103 2.366 2.691 1.855 0.5288 -0.5728 0.7138 + 6TRP HE1 104 2.458 2.727 1.834 0.6815 -0.8900 0.8268 + 6TRP CE2 105 2.326 2.674 1.988 -0.1355 -1.0867 0.0959 + 6TRP CZ2 106 2.390 2.681 2.110 -0.0223 -0.0772 0.0068 + 6TRP HZ2 107 2.493 2.711 2.118 0.0169 0.5503 -2.4993 + 6TRP CH2 108 2.319 2.650 2.227 0.4484 -0.7287 -0.4951 + 6TRP HH2 109 2.360 2.667 2.326 0.1779 -0.4456 -0.4327 + 6TRP CZ3 110 2.182 2.624 2.221 -0.1543 0.1269 -0.3014 + 6TRP HZ3 111 2.121 2.619 2.310 1.9741 2.1015 1.3504 + 6TRP CE3 112 2.119 2.607 2.098 -0.5257 0.1883 0.1247 + 6TRP HE3 113 2.017 2.571 2.101 -0.3672 -0.5102 -2.0950 + 6TRP CD2 114 2.190 2.629 1.979 0.5470 -0.2996 0.3315 + 6TRP C 115 2.037 2.352 1.872 0.4239 0.0987 0.3560 + 6TRP O 116 2.139 2.286 1.894 -0.1175 0.0325 0.2237 + 7LEU N 117 1.930 2.342 1.955 0.1692 -0.0661 0.7264 + 7LEU H 118 1.850 2.400 1.935 -0.5864 -1.2632 0.2346 + 7LEU CA 119 1.930 2.279 2.083 0.4129 -0.5378 0.3986 + 7LEU HA 120 2.021 2.311 2.135 -0.6794 0.2514 1.8485 + 7LEU CB 121 1.811 2.322 2.172 -0.0899 -0.7174 0.0627 + 7LEU HB1 122 1.720 2.301 2.117 2.4795 -2.4881 -3.7439 + 7LEU HB2 123 1.815 2.430 2.183 -0.6381 -0.8720 2.1092 + 7LEU CG 124 1.814 2.256 2.310 0.8375 -0.4696 -0.3050 + 7LEU HG 125 1.799 2.150 2.290 -1.8601 0.0495 -1.3169 + 7LEU CD1 126 1.949 2.296 2.381 -0.3362 0.0231 0.1938 + 7LEU HD11 127 1.936 2.270 2.486 -0.2536 1.9859 0.6999 + 7LEU HD12 128 2.035 2.239 2.345 -0.7957 0.2220 -1.2639 + 7LEU HD13 129 1.966 2.403 2.376 -1.2501 0.0964 -2.6074 + 7LEU CD2 130 1.705 2.313 2.399 -0.7971 -0.1801 1.1401 + 7LEU HD21 131 1.680 2.238 2.474 1.7397 -2.3053 -0.0745 + 7LEU HD22 132 1.736 2.407 2.446 -0.5319 -0.5761 1.7714 + 7LEU HD23 133 1.611 2.333 2.348 -0.0264 1.4982 0.3352 + 7LEU C 134 1.929 2.126 2.065 0.0865 -0.0733 -0.4135 + 7LEU O 135 1.999 2.059 2.141 0.2676 0.4981 -0.0511 + 8LYS N 136 1.853 2.070 1.968 -0.3590 0.0820 -0.3972 + 8LYS H 137 1.798 2.123 1.902 -0.6837 -0.8351 -0.8675 + 8LYS CA 138 1.851 1.922 1.957 0.7452 -0.4942 -0.6778 + 8LYS HA 139 1.878 1.882 2.055 1.5856 -1.1442 -1.1693 + 8LYS CB 140 1.708 1.867 1.922 -0.0585 0.2158 1.0440 + 8LYS HB1 141 1.643 1.915 1.995 -1.3352 -1.0382 0.7678 + 8LYS HB2 142 1.701 1.758 1.928 0.7025 0.0779 -0.5538 + 8LYS CG 143 1.661 1.906 1.780 0.6693 0.2761 0.0887 + 8LYS HG1 144 1.720 1.841 1.716 -1.7366 -0.0427 -1.8438 + 8LYS HG2 145 1.684 2.009 1.753 0.8282 0.3494 0.5022 + 8LYS CD 146 1.505 1.871 1.767 0.5497 -0.0215 -0.5448 + 8LYS HD1 147 1.459 1.936 1.842 3.3239 -1.0650 2.1811 + 8LYS HD2 148 1.471 1.771 1.794 -0.1828 -0.4615 -2.9850 + 8LYS CE 149 1.447 1.922 1.635 -0.6762 0.1803 -0.0892 + 8LYS HE1 150 1.486 2.024 1.633 -1.4558 0.4717 -0.4840 + 8LYS HE2 151 1.338 1.925 1.645 -0.8055 -3.4677 0.0929 + 8LYS NZ 152 1.482 1.830 1.526 -0.3981 -0.3640 0.1966 + 8LYS HZ1 153 1.431 1.743 1.522 -3.1644 1.2249 -0.4184 + 8LYS HZ2 154 1.474 1.871 1.434 -2.1265 -1.2564 -0.0662 + 8LYS HZ3 155 1.580 1.807 1.533 -0.8783 -3.2573 -1.7800 + 8LYS C 156 1.953 1.861 1.866 -0.2009 0.4899 -0.0239 + 8LYS O 157 1.990 1.749 1.878 0.1722 0.3986 -0.2709 + 9ASP N 158 2.011 1.950 1.787 0.4096 0.2529 -0.2241 + 9ASP H 159 1.988 2.048 1.801 1.4209 0.5447 -0.5870 + 9ASP CA 160 2.148 1.927 1.734 -0.1794 -1.0096 0.2157 + 9ASP HA 161 2.142 1.831 1.683 1.2673 -1.5277 0.9765 + 9ASP CB 162 2.196 2.037 1.636 0.7112 0.2942 -0.1027 + 9ASP HB1 163 2.194 2.134 1.687 -0.3998 0.9822 -1.3976 + 9ASP HB2 164 2.117 2.042 1.561 0.4408 0.5053 0.1907 + 9ASP CG 165 2.329 2.005 1.563 0.1553 0.4248 -0.4755 + 9ASP OD1 166 2.340 1.904 1.494 -0.2231 -0.3584 -0.4000 + 9ASP OD2 167 2.430 2.084 1.578 0.4167 0.5027 0.2556 + 9ASP C 168 2.248 1.905 1.853 0.1030 -0.0218 -0.3261 + 9ASP O 169 2.336 1.819 1.851 -0.2910 -0.2499 0.3530 + 10GLY N 170 2.224 1.971 1.965 0.6762 -0.0136 0.1242 + 10GLY H 171 2.141 2.029 1.959 0.4168 -0.5533 -1.7616 + 10GLY CA 172 2.290 1.956 2.095 0.3911 -1.2923 0.2538 + 10GLY HA1 173 2.381 1.897 2.082 0.3838 -1.3285 0.3647 + 10GLY HA2 174 2.221 1.895 2.155 1.7462 -1.6329 1.4964 + 10GLY C 175 2.323 2.090 2.160 0.2386 0.4802 -0.0372 + 10GLY O 176 2.349 2.086 2.276 -0.1291 -0.4966 0.7450 + 11GLY N 177 2.314 2.208 2.095 0.0311 0.4190 0.2879 + 11GLY H 178 2.294 2.207 1.996 0.1502 -1.9031 0.2700 + 11GLY CA 179 2.311 2.339 2.163 -0.0460 -0.2737 -0.5169 + 11GLY HA1 180 2.215 2.345 2.215 0.5228 -1.9372 0.7928 + 11GLY HA2 181 2.309 2.410 2.081 1.3160 -1.3023 -1.4502 + 11GLY C 182 2.433 2.366 2.256 -0.6781 0.3759 -0.1285 + 11GLY O 183 2.539 2.397 2.208 0.1800 -0.1511 0.4126 + 12PRO N 184 2.423 2.348 2.389 -0.3681 -0.7382 -0.2867 + 12PRO CD 185 2.299 2.354 2.471 -0.6170 -0.1911 0.7016 + 12PRO HD1 186 2.251 2.256 2.471 -0.5290 -0.2608 2.6161 + 12PRO HD2 187 2.231 2.432 2.438 0.0872 0.7904 1.5149 + 12PRO CG 188 2.345 2.383 2.614 -0.8579 0.1785 -0.3151 + 12PRO HG1 189 2.279 2.357 2.697 0.2793 2.0070 1.1854 + 12PRO HG2 190 2.362 2.490 2.617 2.8110 -0.3436 -0.5275 + 12PRO CB 191 2.481 2.327 2.614 1.0649 0.0451 0.1426 + 12PRO HB1 192 2.466 2.219 2.614 -0.5813 0.2590 0.8924 + 12PRO HB2 193 2.543 2.366 2.694 0.2829 1.5049 0.0516 + 12PRO CA 194 2.542 2.356 2.476 0.6617 0.1966 -0.8277 + 12PRO HA 195 2.578 2.459 2.478 0.6385 0.2381 -2.0204 + 12PRO C 196 2.656 2.261 2.435 -0.3712 0.6488 0.3163 + 12PRO O 197 2.775 2.299 2.437 -0.1758 0.1537 0.4817 + 13SER N 198 2.623 2.139 2.393 -0.0950 0.3053 -0.2375 + 13SER H 199 2.528 2.105 2.395 -0.2412 0.7539 0.6326 + 13SER CA 200 2.717 2.043 2.333 0.5647 0.1231 0.5784 + 13SER HA 201 2.790 2.013 2.408 3.0195 2.4487 -0.7878 + 13SER CB 202 2.632 1.924 2.286 0.1727 -0.5215 0.5248 + 13SER HB1 203 2.695 1.837 2.263 -0.6545 -0.7930 -0.7995 + 13SER HB2 204 2.578 1.944 2.193 1.2646 0.6900 0.1366 + 13SER OG 205 2.546 1.883 2.386 0.2321 -0.0838 -0.1318 + 13SER HG 206 2.496 1.813 2.343 -0.4942 0.1502 0.3384 + 13SER C 207 2.802 2.094 2.214 0.0526 -0.3097 0.2914 + 13SER O 208 2.895 2.029 2.167 0.5705 -0.4885 0.1387 + 14SER N 209 2.765 2.212 2.157 0.4474 -0.4783 -0.1094 + 14SER H 210 2.684 2.259 2.194 1.6060 1.2794 0.2590 + 14SER CA 211 2.838 2.273 2.041 0.1211 -0.4045 0.1211 + 14SER HA 212 2.890 2.190 1.992 1.5963 1.8518 -2.2758 + 14SER CB 213 2.740 2.323 1.938 0.5279 -0.6496 -0.3145 + 14SER HB1 214 2.798 2.340 1.847 -0.2323 0.1702 -0.6530 + 14SER HB2 215 2.695 2.416 1.973 0.1965 -0.7393 -0.5044 + 14SER OG 216 2.644 2.230 1.908 -0.1126 0.4488 -0.3392 + 14SER HG 217 2.570 2.280 1.872 -0.1490 0.9337 0.3986 + 14SER C 218 2.938 2.384 2.070 0.3717 0.1350 0.1852 + 14SER O 219 3.009 2.434 1.978 0.3626 -0.0965 -0.9031 + 15GLY N 220 2.944 2.418 2.199 -0.5088 0.5079 -0.3292 + 15GLY H 221 2.888 2.365 2.264 -0.5245 -1.1335 -1.6437 + 15GLY CA 222 3.033 2.527 2.247 -0.1307 0.2995 0.2690 + 15GLY HA1 223 3.130 2.506 2.201 0.0323 0.1784 0.6662 + 15GLY HA2 224 3.046 2.528 2.355 0.1990 -1.9876 0.2758 + 15GLY C 225 2.989 2.665 2.207 -0.4795 0.0271 0.7101 + 15GLY O 226 3.000 2.754 2.288 -0.2859 0.1922 -0.2053 + 16ARG N 227 2.939 2.690 2.082 0.6883 0.6532 -0.4567 + 16ARG H 228 2.942 2.610 2.020 0.1711 -0.8558 1.3943 + 16ARG CA 229 2.908 2.822 2.026 0.5777 0.1057 -0.3756 + 16ARG HA 230 2.989 2.891 2.049 0.7706 0.6667 -2.5629 + 16ARG CB 231 2.898 2.814 1.874 0.3308 0.0905 0.2536 + 16ARG HB1 232 2.988 2.760 1.844 -0.1137 -0.9563 0.7758 + 16ARG HB2 233 2.906 2.910 1.822 -0.7767 -0.8299 -1.6762 + 16ARG CG 234 2.786 2.732 1.823 -0.0177 -0.0397 -0.4488 + 16ARG HG1 235 2.710 2.730 1.901 0.2563 -1.4527 -0.2044 + 16ARG HG2 236 2.818 2.629 1.808 -1.8109 -0.6459 -0.2794 + 16ARG CD 237 2.730 2.793 1.692 -0.0147 0.2696 0.3729 + 16ARG HD1 238 2.717 2.901 1.699 -3.9739 -0.3018 3.4062 + 16ARG HD2 239 2.633 2.745 1.679 0.9040 -0.9825 -2.1489 + 16ARG NE 240 2.823 2.780 1.578 0.5961 1.3316 0.1434 + 16ARG HE 241 2.912 2.736 1.596 0.7067 1.5617 0.1612 + 16ARG CZ 242 2.794 2.817 1.449 -0.6763 0.2280 0.3767 + 16ARG NH1 243 2.684 2.877 1.424 0.6247 0.3381 0.0919 + 16ARG HH11 244 2.622 2.896 1.501 1.1795 -0.7262 0.8038 + 16ARG HH12 245 2.661 2.912 1.332 -0.9873 -0.6697 0.1038 + 16ARG NH2 246 2.881 2.783 1.362 0.0999 0.1402 -0.4236 + 16ARG HH21 247 2.976 2.755 1.378 0.2358 1.0568 0.4103 + 16ARG HH22 248 2.847 2.778 1.267 0.7379 -1.8361 -0.5633 + 16ARG C 249 2.785 2.891 2.091 0.1398 -0.7753 0.7313 + 16ARG O 250 2.726 2.832 2.183 -0.5172 -0.3534 -0.3137 + 17PRO N 251 2.758 3.018 2.071 -0.4966 -0.2092 -0.1332 + 17PRO CD 252 2.836 3.109 1.994 0.8054 -0.4983 -0.1247 + 17PRO HD1 253 2.822 3.093 1.887 -1.9539 1.1506 -0.0592 + 17PRO HD2 254 2.938 3.096 2.031 1.5617 0.3542 -1.8434 + 17PRO CG 255 2.786 3.247 2.046 -0.2356 0.5754 0.4922 + 17PRO HG1 256 2.800 3.316 1.963 0.1725 -2.0873 -1.7175 + 17PRO HG2 257 2.860 3.264 2.125 -0.8117 -3.2581 1.9670 + 17PRO CB 258 2.650 3.234 2.104 0.2739 -0.1146 0.9033 + 17PRO HB1 259 2.583 3.266 2.025 0.2513 2.7224 2.0245 + 17PRO HB2 260 2.632 3.283 2.200 -2.5115 -2.1495 1.4841 + 17PRO CA 261 2.635 3.082 2.119 -0.5777 0.5658 -0.0550 + 17PRO HA 262 2.626 3.060 2.225 -2.8263 2.3748 0.1839 + 17PRO C 263 2.512 3.030 2.043 -0.1368 -0.1682 -0.1018 + 17PRO O 264 2.531 2.995 1.926 -0.4220 -0.1324 -0.4565 + 18PRO N 265 2.397 3.040 2.108 0.3226 0.2200 -0.0197 + 18PRO CD 266 2.385 3.044 2.248 0.9798 0.1239 -0.5349 + 18PRO HD1 267 2.401 3.148 2.278 -0.1140 0.4166 -0.9212 + 18PRO HD2 268 2.453 2.972 2.294 -0.8158 -1.1032 0.2383 + 18PRO CG 269 2.241 3.009 2.271 -0.8243 -0.3982 -0.9866 + 18PRO HG1 270 2.198 3.069 2.352 -0.8840 0.1214 -1.4038 + 18PRO HG2 271 2.234 2.909 2.316 0.2321 -0.0659 -0.0485 + 18PRO CB 272 2.162 3.031 2.143 -0.4415 0.3790 -0.2021 + 18PRO HB1 273 2.118 3.130 2.151 0.2187 0.6183 0.5681 + 18PRO HB2 274 2.089 2.953 2.124 0.7448 -0.5334 -1.1037 + 18PRO CA 275 2.268 3.014 2.044 -0.0434 0.0999 0.5157 + 18PRO HA 276 2.269 2.910 2.013 -1.0183 -0.1943 1.4384 + 18PRO C 277 2.240 3.113 1.929 0.4188 0.6719 0.4524 + 18PRO O 278 2.283 3.225 1.946 -0.1282 0.2295 -0.0227 + 19PRO N 279 2.163 3.087 1.829 0.5972 -0.0960 -0.1255 + 19PRO CD 280 2.084 2.968 1.807 -1.0290 1.0501 -0.6465 + 19PRO HD1 281 2.027 2.935 1.894 0.3491 0.9367 0.2408 + 19PRO HD2 282 2.146 2.892 1.760 0.9509 0.3798 2.8646 + 19PRO CG 283 1.990 3.005 1.695 -0.0903 -0.7628 0.3783 + 19PRO HG1 284 1.915 3.068 1.743 -1.2936 -2.8246 1.2401 + 19PRO HG2 285 1.954 2.923 1.634 -1.8966 -0.6106 1.2233 + 19PRO CB 286 2.076 3.098 1.609 -0.6148 -0.3746 0.1006 + 19PRO HB1 287 2.013 3.160 1.546 0.1761 0.3594 0.0280 + 19PRO HB2 288 2.147 3.038 1.552 -2.4344 -2.7868 0.2739 + 19PRO CA 289 2.156 3.175 1.712 0.4380 0.2885 -0.0078 + 19PRO HA 290 2.257 3.193 1.675 -0.1539 3.1301 -0.3998 + 19PRO C 291 2.078 3.304 1.744 0.0481 -0.2793 -0.0736 + 19PRO O 292 1.991 3.309 1.829 0.5706 0.2869 -0.4377 + 20SER N 293 2.117 3.409 1.667 0.4231 0.2464 0.2888 + 20SER H 294 2.187 3.398 1.595 -0.4690 -1.2296 -0.3918 + 20SER CA 295 2.040 3.535 1.664 -0.2840 0.7274 0.3613 + 20SER HA 296 1.933 3.513 1.673 -0.3503 0.6664 -0.5064 + 20SER CB 297 2.086 3.636 1.774 -0.0284 0.4446 -0.2641 + 20SER HB1 298 2.034 3.732 1.771 -2.8047 -1.0402 -1.2067 + 20SER HB2 299 2.192 3.659 1.760 -0.5753 3.9058 0.7054 + 20SER OG 300 2.047 3.575 1.894 0.4991 0.4855 0.3349 + 20SER HG 301 2.024 3.485 1.869 -2.6297 1.8528 -1.9467 + 20SER C 302 2.047 3.609 1.530 0.0597 -0.3618 0.4829 + 20SER OC1 303 1.949 3.673 1.492 0.4147 0.0917 -0.1419 + 20SER OC2 304 2.151 3.600 1.460 0.0057 0.1028 -0.6370 + 21SOL OW 305 0.989 1.410 4.516 -0.0457 0.3612 -0.0498 + 21SOL HW1 306 0.928 1.384 4.585 -0.1133 -1.5430 -0.7967 + 21SOL HW2 307 1.024 1.327 4.483 0.4979 1.2795 -1.8242 + 22SOL OW 308 4.349 0.121 1.807 0.2788 -0.1783 0.2903 + 22SOL HW1 309 4.306 0.147 1.888 0.6007 0.6225 0.2037 + 22SOL HW2 310 4.382 0.202 1.769 0.7135 -0.6248 -0.3138 + 23SOL OW 311 4.562 2.054 0.733 -0.0243 0.4465 -0.1103 + 23SOL HW1 312 4.547 2.014 0.647 0.5289 -0.5674 0.2593 + 23SOL HW2 313 4.535 2.145 0.722 0.0919 0.3355 -1.3714 + 24SOL OW 314 4.398 0.246 1.190 0.1710 0.4437 0.0657 + 24SOL HW1 315 4.325 0.185 1.200 0.4011 0.0518 -0.5482 + 24SOL HW2 316 4.472 0.202 1.231 0.7061 -0.4038 -1.7224 + 25SOL OW 317 1.899 2.218 1.114 0.2188 0.3369 -0.5350 + 25SOL HW1 318 1.922 2.273 1.039 1.7027 0.0372 -0.3197 + 25SOL HW2 319 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1.617 1.539 -0.0601 0.3753 -0.4459 + 580SOL HW1 1983 1.224 1.678 1.597 -1.1706 0.1848 -1.1071 + 580SOL HW2 1984 1.200 1.569 1.494 0.8023 -0.9308 -0.4158 + 581SOL OW 1985 0.959 3.893 0.689 -0.5218 0.7380 -0.7921 + 581SOL HW1 1986 0.895 3.907 0.758 -0.9970 -0.2771 -1.0148 + 581SOL HW2 1987 0.906 3.880 0.610 -0.0385 0.1418 -1.0201 + 582SOL OW 1988 0.653 1.891 0.582 -0.0264 -0.0126 -0.0646 + 582SOL HW1 1989 0.692 1.832 0.647 1.1787 0.0149 -0.7456 + 582SOL HW2 1990 0.570 1.917 0.620 0.8824 0.3723 1.6990 + 583SOL OW 1991 1.107 1.103 4.046 -0.1195 0.6982 0.5240 + 583SOL HW1 1992 1.032 1.161 4.059 -0.3208 0.6383 -0.3608 + 583SOL HW2 1993 1.130 1.113 3.954 0.0179 -0.4248 0.4340 + 584SOL OW 1994 0.740 2.918 1.795 0.9048 0.1742 0.5941 + 584SOL HW1 1995 0.816 2.960 1.756 0.8137 1.0573 1.3655 + 584SOL HW2 1996 0.699 2.986 1.847 0.1625 -0.5844 1.0072 + 585SOL OW 1997 0.830 4.192 1.405 0.2215 0.1452 -0.7167 + 585SOL HW1 1998 0.790 4.124 1.459 0.5810 -0.4360 -1.1886 + 585SOL HW2 1999 0.755 4.242 1.371 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0.838 1.443 -0.3156 -0.1819 -0.3686 + 740SOL HW1 2463 0.471 0.821 1.521 0.2258 1.5789 -0.3307 + 740SOL HW2 2464 0.346 0.891 1.474 -1.6062 -1.7764 -0.6015 + 741SOL OW 2465 0.851 2.820 0.342 -0.2250 0.0846 0.1332 + 741SOL HW1 2466 0.930 2.821 0.395 -0.5931 -0.0625 0.6911 + 741SOL HW2 2467 0.824 2.911 0.336 0.7348 0.2997 -1.2003 + 742SOL OW 2468 1.592 3.542 0.435 -0.8542 -0.2586 -0.3185 + 742SOL HW1 2469 1.615 3.569 0.524 0.4514 -1.4010 -0.2929 + 742SOL HW2 2470 1.537 3.464 0.447 -0.3867 -0.6194 -0.5185 + 743SOL OW 2471 1.577 2.461 0.222 0.1638 0.1817 0.1195 + 743SOL HW1 2472 1.617 2.525 0.280 -1.0261 -0.2004 1.3988 + 743SOL HW2 2473 1.651 2.422 0.174 0.9694 1.8424 -0.0224 + 744SOL OW 2474 0.719 2.886 1.240 0.4367 0.2189 -0.4475 + 744SOL HW1 2475 0.720 2.980 1.223 1.8133 0.5298 1.1555 + 744SOL HW2 2476 0.626 2.863 1.244 -0.0469 2.3897 3.4348 + 745SOL OW 2477 2.054 1.811 0.708 0.6287 -0.3058 0.2589 + 745SOL HW1 2478 2.060 1.756 0.630 0.5371 1.1709 -0.8152 + 745SOL HW2 2479 2.121 1.776 0.767 1.6048 -0.6143 -1.0008 + 746SOL OW 2480 3.745 2.166 0.421 -0.0169 0.0789 0.1944 + 746SOL HW1 2481 3.737 2.258 0.444 -0.3652 0.1311 -0.1069 + 746SOL HW2 2482 3.838 2.147 0.424 -0.1386 -0.1942 2.6332 + 747SOL OW 2483 4.370 3.061 3.943 0.2342 -0.0381 0.0576 + 747SOL HW1 2484 4.328 2.998 4.002 1.2740 -2.0021 -1.2777 + 747SOL HW2 2485 4.447 3.090 3.991 -0.3668 0.4185 0.7688 + 748SOL OW 2486 4.441 2.515 1.831 0.1052 0.1675 0.0314 + 748SOL HW1 2487 4.473 2.514 1.921 0.7767 -0.3963 -0.2057 + 748SOL HW2 2488 4.516 2.544 1.779 0.3087 -1.3198 -0.5491 + 749SOL OW 2489 4.295 0.569 4.561 0.0676 0.3845 -0.1186 + 749SOL HW1 2490 4.305 0.475 4.541 -0.7535 0.5550 -1.4326 + 749SOL HW2 2491 4.327 0.578 4.650 1.9984 -0.8138 -0.6450 + 750SOL OW 2492 1.180 3.224 1.463 0.4461 -0.0868 0.1260 + 750SOL HW1 2493 1.129 3.199 1.387 -1.9896 1.4548 1.1989 + 750SOL HW2 2494 1.182 3.319 1.461 -0.7873 0.0434 2.6687 + 751SOL OW 2495 4.077 3.300 2.526 0.3850 -0.4598 0.1376 + 751SOL HW1 2496 4.146 3.366 2.533 -1.6813 1.7524 0.1449 + 751SOL HW2 2497 4.008 3.330 2.584 -1.2207 -1.8652 -0.9738 + 752SOL OW 2498 1.663 3.198 3.472 0.3576 0.4224 -0.0566 + 752SOL HW1 2499 1.571 3.186 3.496 -0.0875 0.6418 -1.5822 + 752SOL HW2 2500 1.706 3.227 3.553 -0.8709 0.1322 0.7095 + 753SOL OW 2501 0.391 2.817 2.060 0.2977 -0.3432 0.5573 + 753SOL HW1 2502 0.348 2.732 2.066 -0.4762 -0.0120 -0.2218 + 753SOL HW2 2503 0.483 2.797 2.043 -0.0788 -1.0013 -0.6810 + 754SOL OW 2504 0.489 2.611 2.766 -0.6353 -0.1360 -0.0450 + 754SOL HW1 2505 0.421 2.604 2.833 0.0828 -2.0594 0.5197 + 754SOL HW2 2506 0.562 2.655 2.810 -0.4504 -0.6940 0.2062 + 755SOL OW 2507 0.075 4.052 3.470 -0.1164 -0.2354 0.4617 + 755SOL HW1 2508 0.088 4.070 3.377 -0.5940 -0.9039 0.2607 + 755SOL HW2 2509 0.110 4.129 3.514 0.1539 0.0685 -0.2682 + 756SOL OW 2510 4.281 1.228 1.549 0.0155 -0.7103 -0.5246 + 756SOL HW1 2511 4.255 1.201 1.461 0.4182 -2.5882 -0.0924 + 756SOL HW2 2512 4.369 1.191 1.560 -0.8576 -2.3025 1.4291 + 757SOL OW 2513 0.925 2.232 4.093 -0.4596 -0.0501 0.2307 + 757SOL HW1 2514 1.018 2.252 4.103 -0.6415 1.3418 -0.7367 + 757SOL HW2 2515 0.914 2.148 4.137 1.0982 0.1447 1.0322 + 758SOL OW 2516 4.554 3.734 2.719 -0.2610 0.1521 -0.5228 + 758SOL HW1 2517 4.582 3.674 2.650 1.9709 0.2838 0.2366 + 758SOL HW2 2518 4.573 3.688 2.800 -2.0923 0.3479 0.0401 + 759SOL OW 2519 1.631 2.913 3.047 -0.1998 0.2109 -0.1902 + 759SOL HW1 2520 1.559 2.895 2.988 0.5022 -2.1893 -0.3488 + 759SOL HW2 2521 1.658 3.003 3.026 -1.9225 0.4585 -1.3878 + 760SOL OW 2522 0.547 2.417 2.595 0.7319 0.5117 -0.2699 + 760SOL HW1 2523 0.572 2.379 2.679 -0.9897 -0.1968 -0.0664 + 760SOL HW2 2524 0.496 2.494 2.618 -0.6297 -0.2687 -0.6569 + 761SOL OW 2525 0.386 3.054 1.950 0.4839 -0.0107 -0.0017 + 761SOL HW1 2526 0.406 3.026 1.860 -0.2365 1.0846 -0.5206 + 761SOL HW2 2527 0.373 2.973 1.998 3.3092 -0.7019 -0.2933 + 762SOL OW 2528 0.943 3.416 3.037 -0.1043 -0.3120 0.0558 + 762SOL HW1 2529 1.000 3.349 3.000 1.2019 1.3068 -0.9149 + 762SOL HW2 2530 0.975 3.430 3.125 0.0616 -0.4601 0.0181 + 763SOL OW 2531 3.996 4.003 1.903 0.1262 -0.1387 -0.7271 + 763SOL HW1 2532 4.077 4.044 1.933 0.2614 0.6243 -2.0697 + 763SOL HW2 2533 3.954 3.970 1.983 1.7726 -0.5859 -0.0367 + 764SOL OW 2534 0.813 3.083 3.078 0.3614 -0.2147 0.1036 + 764SOL HW1 2535 0.875 3.108 3.010 -0.0137 -1.3607 -0.6812 + 764SOL HW2 2536 0.764 3.163 3.096 0.5713 0.1470 -0.8727 + 765SOL OW 2537 0.273 3.806 4.474 -0.1254 -0.1293 0.4174 + 765SOL HW1 2538 0.217 3.839 4.403 1.0802 1.6328 0.2803 + 765SOL HW2 2539 0.211 3.772 4.539 -1.2557 -1.2671 -1.2158 + 766SOL OW 2540 3.952 2.893 2.646 -0.2885 0.1120 0.1393 + 766SOL HW1 2541 3.935 2.944 2.567 1.0873 -0.2173 -0.3876 + 766SOL HW2 2542 4.045 2.906 2.664 -0.4396 -0.3403 1.3366 + 767SOL OW 2543 1.381 2.309 3.777 -0.2379 0.2369 0.2270 + 767SOL HW1 2544 1.422 2.233 3.737 -0.1054 -0.3208 1.4094 + 767SOL HW2 2545 1.451 2.374 3.783 0.4450 -0.6580 2.0946 + 768SOL OW 2546 4.185 2.427 1.542 -0.1425 0.0727 0.1239 + 768SOL HW1 2547 4.103 2.401 1.501 -0.5811 -1.0230 1.6495 + 768SOL HW2 2548 4.172 2.519 1.566 -0.7051 0.0690 -0.1665 + 769SOL OW 2549 3.038 4.251 0.026 -0.1832 -0.3535 -0.4507 + 769SOL HW1 2550 3.019 4.250 0.120 -1.0959 -0.6423 -0.6356 + 769SOL HW2 2551 2.957 4.220 -0.015 0.6232 -1.3865 -1.2713 + 770SOL OW 2552 0.538 3.569 3.065 0.4484 0.3254 0.1061 + 770SOL HW1 2553 0.466 3.506 3.069 0.0776 0.6968 -0.6422 + 770SOL HW2 2554 0.563 3.571 2.973 0.9848 0.6845 0.2586 + 771SOL OW 2555 3.599 1.871 3.020 -0.2417 0.2400 0.2603 + 771SOL HW1 2556 3.675 1.910 2.978 0.2044 -0.1713 0.6822 + 771SOL HW2 2557 3.599 1.780 2.992 0.0665 -0.0434 1.1487 + 772SOL OW 2558 0.197 2.452 2.800 -0.0611 -0.0920 0.1097 + 772SOL HW1 2559 0.156 2.495 2.875 1.3335 2.2047 -0.4001 + 772SOL HW2 2560 0.239 2.374 2.837 -0.9403 0.0349 1.3992 + 773SOL OW 2561 1.550 2.375 4.070 0.0352 -0.2657 0.3431 + 773SOL HW1 2562 1.563 2.459 4.025 -0.4422 -0.6759 -0.5603 + 773SOL HW2 2563 1.458 2.375 4.095 0.3165 -0.0039 1.4147 + 774SOL OW 2564 0.582 2.675 3.857 0.0961 0.5608 0.0208 + 774SOL HW1 2565 0.524 2.611 3.817 0.3460 0.2847 0.1052 + 774SOL HW2 2566 0.524 2.746 3.884 -0.0282 0.9472 -1.2156 + 775SOL OW 2567 0.818 4.010 2.337 0.5648 0.8874 -0.2163 + 775SOL HW1 2568 0.897 4.053 2.368 0.5772 0.7560 -0.0691 + 775SOL HW2 2569 0.750 4.036 2.399 0.9537 -0.8134 0.9677 + 776SOL OW 2570 2.088 0.035 3.681 -0.0496 -0.1678 0.1884 + 776SOL HW1 2571 2.050 0.038 3.769 -0.8125 0.5833 -0.1594 + 776SOL HW2 2572 2.043 -0.038 3.638 -0.5380 0.2187 0.0366 + 777SOL OW 2573 4.002 2.142 0.452 -0.4216 0.1974 -0.4415 + 777SOL HW1 2574 4.057 2.144 0.530 -2.1943 1.2551 0.8033 + 777SOL HW2 2575 4.064 2.128 0.379 1.2653 -0.5664 1.0950 + 778SOL OW 2576 1.508 3.410 2.905 0.4111 -0.6158 0.2012 + 778SOL HW1 2577 1.453 3.412 2.983 -0.0203 -2.0009 -0.0591 + 778SOL HW2 2578 1.452 3.445 2.836 0.0754 -1.3734 0.0819 + 779SOL OW 2579 0.728 2.957 2.730 0.4137 -0.1769 0.0424 + 779SOL HW1 2580 0.660 2.972 2.663 0.6766 0.6154 -0.0521 + 779SOL HW2 2581 0.779 2.884 2.696 -0.4438 -0.8298 0.1499 + 780SOL OW 2582 4.147 1.293 2.227 -0.3675 0.1315 -0.1707 + 780SOL HW1 2583 4.204 1.365 2.253 -0.1127 -0.2788 0.4200 + 780SOL HW2 2584 4.119 1.253 2.309 -0.4825 -0.4662 -0.4952 + 781SOL OW 2585 1.942 2.342 3.791 -0.5644 0.4711 0.3711 + 781SOL HW1 2586 1.902 2.417 3.835 -2.0832 0.5138 -1.0516 + 781SOL HW2 2587 1.891 2.331 3.711 2.1018 0.3876 -1.3881 + 782SOL OW 2588 0.981 3.018 2.818 -0.0912 -0.1220 -0.7388 + 782SOL HW1 2589 0.892 3.050 2.807 0.7567 2.0709 -1.5006 + 782SOL HW2 2590 1.036 3.091 2.790 1.9458 -1.2997 0.1075 + 783SOL OW 2591 0.720 2.704 2.911 0.7988 -0.4246 0.0882 + 783SOL HW1 2592 0.804 2.669 2.881 0.7752 -0.1430 -0.3025 + 783SOL HW2 2593 0.740 2.792 2.943 0.7655 -0.5982 0.5883 + 784SOL OW 2594 1.666 1.946 2.543 -0.0554 -0.1365 -0.4142 + 784SOL HW1 2595 1.650 1.854 2.562 1.4975 -0.7548 -1.8652 + 784SOL HW2 2596 1.582 1.979 2.513 -1.2247 -0.4367 2.3971 + 785SOL OW 2597 2.423 4.433 4.003 0.0944 -0.4064 -0.3766 + 785SOL HW1 2598 2.471 4.492 4.061 -0.3678 -0.9479 0.5831 + 785SOL HW2 2599 2.480 4.357 3.994 1.0716 0.5369 -2.3166 + 786SOL OW 2600 0.746 4.221 4.294 0.1341 -0.0299 0.1415 + 786SOL HW1 2601 0.782 4.308 4.275 -1.7871 1.1928 1.8851 + 786SOL HW2 2602 0.779 4.199 4.381 -0.5278 -0.4170 0.2994 + 787SOL OW 2603 0.878 2.608 1.677 0.1607 -0.3766 -0.2763 + 787SOL HW1 2604 0.860 2.616 1.771 -0.0818 0.0187 -0.3551 + 787SOL HW2 2605 0.806 2.554 1.643 0.5347 -0.9610 -0.1454 + 788SOL OW 2606 4.569 3.131 2.613 0.5341 0.5022 -0.3511 + 788SOL HW1 2607 4.529 3.058 2.564 -0.7169 0.5540 0.5872 + 788SOL HW2 2608 4.615 3.089 2.685 -0.6774 0.6626 0.5314 + 789SOL OW 2609 0.941 2.649 2.702 -0.1733 0.1249 -0.1792 + 789SOL HW1 2610 0.934 2.653 2.606 -0.1356 -0.7183 -0.2272 + 789SOL HW2 2611 0.967 2.558 2.719 0.5338 0.4748 0.5902 + 790SOL OW 2612 1.319 3.025 3.072 -0.0066 0.0300 -0.2306 + 790SOL HW1 2613 1.326 2.951 3.013 2.1743 -0.2017 0.2984 + 790SOL HW2 2614 1.356 3.098 3.023 -0.5560 0.4113 -0.0899 + 791SOL OW 2615 1.964 2.859 3.768 -0.3537 0.3306 -0.0566 + 791SOL HW1 2616 1.959 2.951 3.795 0.1659 0.1446 0.6876 + 791SOL HW2 2617 2.005 2.862 3.682 2.9949 0.5872 1.4427 + 792SOL OW 2618 1.277 2.799 1.131 -0.2898 -0.0652 -0.2044 + 792SOL HW1 2619 1.318 2.822 1.047 1.3439 -0.1085 0.5631 + 792SOL HW2 2620 1.293 2.705 1.140 -0.6247 -0.0951 0.0673 + 793SOL OW 2621 1.170 2.665 3.894 -0.2981 0.0980 -0.3599 + 793SOL HW1 2622 1.182 2.759 3.902 0.6347 -0.1485 1.5086 + 793SOL HW2 2623 1.076 2.653 3.885 -0.5915 1.1322 1.1147 + 794SOL OW 2624 1.412 3.363 3.143 -0.2735 0.0147 -0.1813 + 794SOL HW1 2625 1.360 3.348 3.222 -0.1404 -3.1844 -0.6425 + 794SOL HW2 2626 1.503 3.357 3.172 -0.1482 2.5163 0.0535 + 795SOL OW 2627 4.229 3.714 1.787 -0.7013 -0.1324 -0.3997 + 795SOL HW1 2628 4.295 3.721 1.718 -0.1752 -3.1279 -0.2800 + 795SOL HW2 2629 4.271 3.751 1.865 0.2425 -0.5353 -0.7128 + 796SOL OW 2630 1.752 3.542 2.623 -0.1283 -0.2712 0.3395 + 796SOL HW1 2631 1.678 3.497 2.582 0.2628 -1.4433 0.8942 + 796SOL HW2 2632 1.830 3.502 2.584 0.2323 -0.2399 1.0112 + 797SOL OW 2633 4.052 2.397 3.335 -0.6186 -0.0139 -0.4057 + 797SOL HW1 2634 4.089 2.485 3.341 1.4380 -0.9773 2.6946 + 797SOL HW2 2635 3.997 2.390 3.413 1.0637 -2.2266 0.6158 + 798SOL OW 2636 4.512 1.316 2.543 0.6335 0.0103 -0.3867 + 798SOL HW1 2637 4.443 1.276 2.491 0.1475 -0.0183 0.2787 + 798SOL HW2 2638 4.517 1.262 2.622 0.6430 0.6749 0.0743 + 799SOL OW 2639 1.931 3.089 2.791 0.2821 -0.0428 0.2673 + 799SOL HW1 2640 1.934 3.005 2.837 0.3598 -0.1081 0.1421 + 799SOL HW2 2641 1.976 3.150 2.850 -2.7995 0.6956 2.0117 + 800SOL OW 2642 4.174 2.619 3.514 0.0939 0.0671 -0.0011 + 800SOL HW1 2643 4.242 2.635 3.579 0.7542 -0.5868 -0.5240 + 800SOL HW2 2644 4.139 2.706 3.495 -0.7261 0.1723 1.8797 + 801SOL OW 2645 1.128 3.422 1.743 0.1350 0.2404 0.2874 + 801SOL HW1 2646 1.146 3.511 1.713 1.7048 -0.3946 -0.7745 + 801SOL HW2 2647 1.169 3.417 1.829 -0.6134 0.7788 0.6716 + 802SOL OW 2648 4.198 2.058 2.996 -0.0905 0.1316 -0.2228 + 802SOL HW1 2649 4.140 2.132 3.015 -1.6383 -1.7614 2.7249 + 802SOL HW2 2650 4.274 2.072 3.054 0.8674 0.7559 -1.5827 + 803SOL OW 2651 2.260 4.224 1.715 -0.0927 0.8993 -0.1737 + 803SOL HW1 2652 2.238 4.155 1.777 2.0250 0.4739 0.1406 + 803SOL HW2 2653 2.180 4.275 1.706 -0.9481 -0.1201 1.5071 + 804SOL OW 2654 0.904 4.443 3.065 -0.1181 -0.4127 -0.0513 + 804SOL HW1 2655 0.989 4.486 3.060 -0.8169 1.0402 0.1313 + 804SOL HW2 2656 0.923 4.349 3.063 1.5681 -0.1127 1.3630 + 805SOL OW 2657 4.152 0.796 3.219 -0.2385 0.3397 0.2280 + 805SOL HW1 2658 4.187 0.716 3.257 -1.4699 -0.4038 -0.1837 + 805SOL HW2 2659 4.122 0.847 3.294 -1.7988 -0.7102 0.3204 + 806SOL OW 2660 1.664 0.674 2.199 0.7762 0.5825 0.2820 + 806SOL HW1 2661 1.714 0.698 2.277 1.2295 2.4732 -0.5558 + 806SOL HW2 2662 1.692 0.736 2.132 -0.0822 -0.5978 -1.2173 + 807SOL OW 2663 0.372 2.489 2.222 0.4091 0.4362 -0.2456 + 807SOL HW1 2664 0.446 2.440 2.260 0.5157 0.9948 0.2736 + 807SOL HW2 2665 0.355 2.446 2.139 0.4548 -0.5504 0.2447 + 808SOL OW 2666 1.837 2.053 3.124 -0.5363 -0.3733 0.2968 + 808SOL HW1 2667 1.873 2.103 3.197 0.9541 0.8918 -1.2512 + 808SOL HW2 2668 1.803 2.119 3.064 -0.5350 -1.3186 -0.7576 + 809SOL OW 2669 0.436 1.587 1.978 -0.0276 -0.0169 0.1220 + 809SOL HW1 2670 0.432 1.681 1.957 0.5899 -0.2690 -1.1987 + 809SOL HW2 2671 0.363 1.549 1.929 0.7888 -0.4634 -0.7796 + 810SOL OW 2672 4.339 1.495 3.342 -0.0999 0.3284 0.0047 + 810SOL HW1 2673 4.262 1.447 3.312 1.2785 -0.7961 -1.8507 + 810SOL HW2 2674 4.405 1.478 3.275 1.7111 1.4338 1.4647 + 811SOL OW 2675 0.612 3.364 2.545 0.5652 -0.0067 -0.0163 + 811SOL HW1 2676 0.580 3.342 2.633 -0.9635 -0.0340 -0.5701 + 811SOL HW2 2677 0.538 3.346 2.487 1.8573 -0.8564 -1.4379 + 812SOL OW 2678 1.543 2.191 4.399 0.2365 0.0391 0.0200 + 812SOL HW1 2679 1.605 2.254 4.436 -0.3587 0.0933 0.9366 + 812SOL HW2 2680 1.504 2.237 4.325 2.0510 -0.3688 -1.2177 + 813SOL OW 2681 1.009 2.620 3.203 -0.0253 -0.4117 -1.1486 + 813SOL HW1 2682 1.008 2.543 3.146 -4.5763 -0.0071 -1.7989 + 813SOL HW2 2683 1.040 2.691 3.146 -0.6187 -0.7955 -1.9588 + 814SOL OW 2684 0.233 2.876 2.293 0.3561 0.1519 0.1937 + 814SOL HW1 2685 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4.080 0.710 0.4126 0.6276 0.6874 + 1183SOL OW 3791 4.170 0.092 2.862 0.1732 -0.4459 0.3798 + 1183SOL HW1 3792 4.109 0.090 2.936 -0.8797 -0.4026 -0.4695 + 1183SOL HW2 3793 4.256 0.083 2.902 -0.3194 0.3983 1.6823 + 1184SOL OW 3794 0.439 0.510 2.599 0.2470 -0.0922 0.5776 + 1184SOL HW1 3795 0.533 0.491 2.602 -0.0107 -1.3216 1.1569 + 1184SOL HW2 3796 0.399 0.427 2.574 -0.7111 0.3284 0.7158 + 1185SOL OW 3797 1.603 3.745 2.244 0.3526 -0.3044 -0.3003 + 1185SOL HW1 3798 1.554 3.683 2.298 1.4325 -0.5558 0.4144 + 1185SOL HW2 3799 1.547 3.761 2.168 -0.7636 -0.6895 0.4336 + 1186SOL OW 3800 3.843 0.639 3.129 -0.0691 -0.4461 -0.0886 + 1186SOL HW1 3801 3.853 0.643 3.225 -2.1960 -2.6022 0.2642 + 1186SOL HW2 3802 3.793 0.717 3.107 -2.2521 -1.4979 0.9845 + 1187SOL OW 3803 1.385 0.244 1.838 -0.1594 -0.6197 -0.0141 + 1187SOL HW1 3804 1.395 0.307 1.909 0.1602 -0.7792 0.0802 + 1187SOL HW2 3805 1.290 0.237 1.825 -0.1732 0.5795 -0.6482 + 1188SOL OW 3806 0.168 0.154 3.314 -0.5683 -0.1634 -0.3867 + 1188SOL HW1 3807 0.245 0.134 3.261 0.4643 1.1155 0.6262 + 1188SOL HW2 3808 0.097 0.164 3.250 -0.1888 -2.5052 -1.2443 + 1189SOL OW 3809 0.369 3.824 2.640 -0.6212 0.2149 0.7292 + 1189SOL HW1 3810 0.370 3.781 2.555 -1.5552 0.1381 0.7445 + 1189SOL HW2 3811 0.278 3.852 2.651 -0.0243 2.2719 0.6664 + 1190SOL OW 3812 1.921 2.024 2.550 -0.1793 0.0493 0.0091 + 1190SOL HW1 3813 1.930 2.106 2.599 0.8685 -0.2403 0.3211 + 1190SOL HW2 3814 1.827 2.013 2.538 -0.2594 2.2300 -1.6089 + 1191SOL OW 3815 1.213 0.369 0.238 0.6299 0.7168 0.2615 + 1191SOL HW1 3816 1.126 0.389 0.203 0.2146 -0.4370 0.6500 + 1191SOL HW2 3817 1.271 0.376 0.161 -0.5892 -4.0354 -1.2316 + 1192SOL OW 3818 0.749 4.284 1.810 0.5364 0.2526 0.1190 + 1192SOL HW1 3819 0.733 4.264 1.902 0.8076 0.1901 0.1527 + 1192SOL HW2 3820 0.723 4.376 1.801 -0.5172 -0.0479 0.0112 + 1193SOL OW 3821 0.160 4.153 3.729 -0.3432 0.4607 -0.2344 + 1193SOL HW1 3822 0.193 4.233 3.687 -0.1423 0.6905 0.3543 + 1193SOL HW2 3823 0.142 4.180 3.820 1.8236 -0.7106 0.5711 + 1194SOL OW 3824 0.775 0.067 2.303 -0.3755 -0.1656 0.4603 + 1194SOL HW1 3825 0.685 0.078 2.334 -0.9599 0.9283 -1.5128 + 1194SOL HW2 3826 0.803 0.156 2.281 0.7998 -0.6376 0.0481 + 1195SOL OW 3827 0.260 3.882 4.076 -0.2766 0.8037 0.3564 + 1195SOL HW1 3828 0.203 3.943 4.031 -3.1287 -0.4643 2.1342 + 1195SOL HW2 3829 0.270 3.918 4.164 1.5870 0.9330 0.1199 + 1196SOL OW 3830 4.002 0.252 3.418 -0.0455 -0.1988 0.0709 + 1196SOL HW1 3831 4.017 0.253 3.513 0.2794 -0.5841 0.0244 + 1196SOL HW2 3832 3.981 0.161 3.399 -0.7502 -0.0001 -0.1309 + 1197SOL OW 3833 2.807 0.323 0.064 0.4776 -0.4377 0.1047 + 1197SOL HW1 3834 2.796 0.270 -0.015 -0.4120 1.3123 -0.9793 + 1197SOL HW2 3835 2.901 0.341 0.068 0.6111 -1.0536 -0.1892 + 1198SOL OW 3836 3.236 3.866 1.855 -0.0343 0.1521 -0.3459 + 1198SOL HW1 3837 3.287 3.847 1.933 -0.8767 0.2475 0.2410 + 1198SOL HW2 3838 3.294 3.846 1.782 0.5556 -0.5019 0.3027 + 1199SOL OW 3839 4.409 4.266 2.417 -0.8494 -0.5227 1.0703 + 1199SOL HW1 3840 4.396 4.262 2.323 0.4250 -2.3962 0.9441 + 1199SOL HW2 3841 4.321 4.262 2.454 -1.5248 2.6518 -0.0626 + 1200SOL OW 3842 1.333 0.203 2.543 0.3455 -1.1526 -0.0691 + 1200SOL HW1 3843 1.365 0.218 2.632 2.2375 -0.9371 -0.7610 + 1200SOL HW2 3844 1.383 0.127 2.512 -0.1251 -1.0803 -1.0193 + 1201SOL OW 3845 4.443 3.431 2.949 0.0659 0.0484 -0.4837 + 1201SOL HW1 3846 4.357 3.394 2.932 0.4631 -2.3452 2.2575 + 1201SOL HW2 3847 4.505 3.365 2.917 0.8086 -0.6952 2.3329 + 1202SOL OW 3848 3.445 1.503 1.974 -0.1297 0.6478 0.0652 + 1202SOL HW1 3849 3.355 1.471 1.962 0.2625 -0.0006 -1.2355 + 1202SOL HW2 3850 3.480 1.449 2.045 -1.2924 2.0571 1.7832 + 1203SOL OW 3851 0.391 3.080 3.590 0.2654 0.1344 0.4603 + 1203SOL HW1 3852 0.413 3.099 3.499 -0.3747 1.0285 0.4898 + 1203SOL HW2 3853 0.476 3.073 3.634 0.5821 4.0756 0.6682 + 1204SOL OW 3854 2.150 0.550 3.924 0.4983 -1.0563 -0.0750 + 1204SOL HW1 3855 2.150 0.508 3.838 -0.1649 -0.4250 -0.3856 + 1204SOL HW2 3856 2.239 0.536 3.957 1.1489 -0.1746 -1.4108 + 1205SOL OW 3857 4.283 0.397 3.566 0.1269 0.8438 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0.0732 + 1211SOL OW 3875 2.547 3.546 3.061 -0.4597 -0.0558 -0.0793 + 1211SOL HW1 3876 2.586 3.598 3.132 0.5032 0.5800 -1.0551 + 1211SOL HW2 3877 2.453 3.550 3.078 -0.2205 -0.2490 1.3909 + 1212SOL OW 3878 0.653 0.165 3.292 -0.0616 0.0845 -0.0078 + 1212SOL HW1 3879 0.700 0.096 3.338 -0.1956 -0.0933 -0.1344 + 1212SOL HW2 3880 0.670 0.244 3.343 -0.2462 -0.1198 0.3739 + 1213SOL OW 3881 1.391 3.603 3.552 -0.0328 -0.0958 -0.2735 + 1213SOL HW1 3882 1.439 3.560 3.623 1.4543 0.8395 -0.6892 + 1213SOL HW2 3883 1.455 3.611 3.481 -1.1092 0.2311 -1.2139 + 1214SOL OW 3884 0.442 3.124 3.322 -0.1146 -0.3072 0.0702 + 1214SOL HW1 3885 0.385 3.053 3.293 -0.1007 -0.5391 0.6201 + 1214SOL HW2 3886 0.530 3.098 3.292 -0.2370 -0.1187 -0.4638 + 1215SOL OW 3887 1.030 4.118 2.826 0.5204 -0.1184 -0.3004 + 1215SOL HW1 3888 1.120 4.110 2.794 0.9842 1.5408 0.5376 + 1215SOL HW2 3889 1.036 4.094 2.919 -0.1571 -1.3397 -0.5682 + 1216SOL OW 3890 0.583 3.622 2.798 0.8880 0.6627 0.6364 + 1216SOL HW1 3891 0.580 3.629 2.703 -0.7624 0.4621 0.6527 + 1216SOL HW2 3892 0.523 3.689 2.830 0.0148 -0.4633 1.4529 + 1217SOL OW 3893 2.611 0.171 1.001 0.1473 -0.1529 0.4949 + 1217SOL HW1 3894 2.531 0.119 1.011 0.1263 0.0382 1.4643 + 1217SOL HW2 3895 2.622 0.212 1.087 0.4496 1.0239 -0.1076 + 1218SOL OW 3896 0.397 3.905 3.203 -0.1377 -0.0106 -0.2373 + 1218SOL HW1 3897 0.437 3.892 3.117 -1.1762 0.6057 -0.8258 + 1218SOL HW2 3898 0.445 3.978 3.241 -2.8575 2.9986 -2.3475 + 1219SOL OW 3899 1.684 3.539 1.950 0.3933 -0.2735 -0.1051 + 1219SOL HW1 3900 1.721 3.481 1.883 0.0416 0.4209 -0.9143 + 1219SOL HW2 3901 1.672 3.622 1.905 0.2034 0.2215 0.8482 + 1220SOL OW 3902 4.325 3.763 1.381 0.4942 -0.1662 0.8217 + 1220SOL HW1 3903 4.362 3.771 1.469 0.7595 -0.7525 0.7671 + 1220SOL HW2 3904 4.283 3.847 1.365 0.4677 -0.0470 1.4985 + 1221SOL OW 3905 0.764 4.228 2.085 -0.0303 -0.0006 0.6202 + 1221SOL HW1 3906 0.799 4.278 2.158 1.5791 0.1209 -0.2212 + 1221SOL HW2 3907 0.680 4.195 2.117 -0.7209 2.4944 1.4919 + 1222SOL OW 3908 4.196 3.421 1.918 -0.0691 -0.6049 -0.2010 + 1222SOL HW1 3909 4.182 3.358 1.988 -1.3078 0.0777 0.1864 + 1222SOL HW2 3910 4.262 3.482 1.953 -1.8588 0.6873 1.0458 + 1223SOL OW 3911 0.431 0.431 0.077 0.0649 0.8330 0.4102 + 1223SOL HW1 3912 0.497 0.402 0.140 0.6962 1.2820 -0.0359 + 1223SOL HW2 3913 0.444 0.525 0.071 -0.9780 1.0018 0.7153 + 1224SOL OW 3914 0.439 0.181 1.752 0.0885 -0.2875 -0.7965 + 1224SOL HW1 3915 0.484 0.262 1.775 -1.2081 0.0855 0.5171 + 1224SOL HW2 3916 0.407 0.195 1.663 -0.6083 0.8659 -0.3675 + 1225SOL OW 3917 1.264 4.236 3.922 -0.3844 0.5188 -0.7637 + 1225SOL HW1 3918 1.226 4.174 3.859 0.6723 -0.7885 -0.1262 + 1225SOL HW2 3919 1.233 4.205 4.007 -0.5352 1.3708 -0.5054 + 1226SOL OW 3920 1.212 3.440 2.203 -0.3061 0.3453 0.5797 + 1226SOL HW1 3921 1.186 3.501 2.134 -0.0044 2.6463 2.3993 + 1226SOL HW2 3922 1.306 3.427 2.190 -0.1507 1.1719 0.8209 + 1227SOL OW 3923 0.047 3.227 2.926 0.5938 0.5972 0.2283 + 1227SOL HW1 3924 0.021 3.173 3.001 0.3452 0.0031 -0.2870 + 1227SOL HW2 3925 0.085 3.165 2.864 0.2313 0.9996 -0.3965 + 1228SOL OW 3926 2.388 4.425 3.197 -0.2986 -0.1030 0.0860 + 1228SOL HW1 3927 2.381 4.334 3.170 0.8812 -0.3064 0.4737 + 1228SOL HW2 3928 2.382 4.475 3.115 0.8330 -0.6124 -0.3110 + 1229SOL OW 3929 2.827 2.806 3.070 -0.3711 0.3078 -0.6969 + 1229SOL HW1 3930 2.819 2.902 3.076 0.9913 0.4133 -0.4749 + 1229SOL HW2 3931 2.840 2.778 3.161 1.7298 0.1534 -1.0347 + 1230SOL OW 3932 3.786 1.627 2.478 0.1106 -0.7382 0.6476 + 1230SOL HW1 3933 3.758 1.687 2.409 -0.7290 -1.0123 0.7421 + 1230SOL HW2 3934 3.778 1.540 2.440 1.1254 -0.8055 0.5813 + 1231SOL OW 3935 1.799 3.879 4.216 0.1611 0.0525 -0.4355 + 1231SOL HW1 3936 1.790 3.783 4.216 1.9774 -0.1372 -0.3272 + 1231SOL HW2 3937 1.874 3.895 4.274 0.1349 1.5139 -0.8130 + 1232SOL OW 3938 0.049 3.810 3.211 -0.0783 0.3865 -0.0081 + 1232SOL HW1 3939 0.114 3.880 3.204 -0.6579 1.1710 2.1495 + 1232SOL HW2 3940 -0.035 3.855 3.201 -0.4312 -0.0730 0.8610 + 1233SOL OW 3941 4.532 4.160 2.845 0.0984 0.4436 0.3330 + 1233SOL HW1 3942 4.523 4.137 2.752 0.6396 0.2675 0.3261 + 1233SOL HW2 3943 4.457 4.118 2.887 1.1682 -1.4940 0.3508 + 1234SOL OW 3944 0.274 0.315 2.334 -0.4076 0.2135 -0.2118 + 1234SOL HW1 3945 0.261 0.409 2.324 0.8834 0.8224 2.9701 + 1234SOL HW2 3946 0.203 0.287 2.391 0.1585 -0.4120 0.1924 + 1235SOL OW 3947 0.635 4.037 2.567 -0.3402 0.5196 0.0631 + 1235SOL HW1 3948 0.584 4.067 2.642 -0.3928 -0.8803 0.6009 + 1235SOL HW2 3949 0.714 4.000 2.606 -0.3355 -0.1480 -0.5821 + 1236SOL OW 3950 0.866 3.717 2.334 -0.3685 0.1905 -0.2659 + 1236SOL HW1 3951 0.953 3.696 2.367 -0.4180 1.3507 0.6479 + 1236SOL HW2 3952 0.847 3.804 2.371 -2.0393 -0.1927 -0.1941 + 1237SOL OW 3953 0.247 0.292 4.512 0.3769 0.1430 -0.0804 + 1237SOL HW1 3954 0.241 0.197 4.522 0.2725 0.1488 -0.0926 + 1237SOL HW2 3955 0.305 0.321 4.583 -0.3486 0.1846 0.4981 + 1238SOL OW 3956 0.027 3.719 0.477 -0.6191 0.6508 -0.2218 + 1238SOL HW1 3957 0.044 3.725 0.571 -0.6505 -0.8269 -0.1033 + 1238SOL HW2 3958 -0.019 3.636 0.467 0.8099 0.0082 -1.7282 + 1239SOL OW 3959 1.814 0.378 3.909 0.1679 -0.2078 -0.4680 + 1239SOL HW1 3960 1.909 0.387 3.905 0.1703 -0.2993 -0.6284 + 1239SOL HW2 3961 1.784 0.399 3.821 0.0320 -0.0916 -0.3929 + 1240SOL OW 3962 2.185 4.314 3.874 -0.3700 0.1175 -0.0731 + 1240SOL HW1 3963 2.202 4.267 3.792 1.8325 1.6505 -0.5650 + 1240SOL HW2 3964 2.244 4.273 3.937 -2.1810 -1.1652 0.8048 + 1241SOL OW 3965 1.296 0.608 4.147 0.1647 -0.3781 0.5506 + 1241SOL HW1 3966 1.348 0.613 4.067 -1.1882 0.2435 -0.3034 + 1241SOL HW2 3967 1.245 0.689 4.148 0.1685 -0.3728 2.0532 + 1242SOL OW 3968 1.435 0.028 3.424 -0.7961 -0.3110 0.3547 + 1242SOL HW1 3969 1.436 -0.063 3.394 0.5242 0.2346 -1.2982 + 1242SOL HW2 3970 1.361 0.068 3.377 -1.1433 -0.4214 0.7987 + 1243SOL OW 3971 1.210 4.538 0.370 0.1078 -0.0438 0.6044 + 1243SOL HW1 3972 1.203 4.505 0.460 -1.5379 -1.4262 -0.0152 + 1243SOL HW2 3973 1.257 4.621 0.379 1.3737 -0.9366 2.5627 + 1244SOL OW 3974 2.554 0.176 4.371 -0.2187 -0.9147 -0.2703 + 1244SOL HW1 3975 2.531 0.226 4.449 -0.8835 -1.2147 -0.2739 + 1244SOL HW2 3976 2.650 0.179 4.368 -0.2233 -0.2644 0.1346 + 1245SOL OW 3977 4.338 0.064 0.785 -0.1583 -0.7448 -0.1223 + 1245SOL HW1 3978 4.306 0.112 0.708 -1.4593 0.8331 1.3650 + 1245SOL HW2 3979 4.416 0.113 0.812 -1.6225 0.7244 1.5385 + 1246SOL OW 3980 2.252 3.817 0.619 0.7584 0.1540 1.2510 + 1246SOL HW1 3981 2.252 3.733 0.665 0.0645 0.1095 1.1758 + 1246SOL HW2 3982 2.229 3.881 0.686 -2.9197 -0.2233 0.4474 + 1247SOL OW 3983 0.156 4.167 3.999 0.1531 0.2458 0.1004 + 1247SOL HW1 3984 0.065 4.193 4.012 0.3249 0.4473 0.8775 + 1247SOL HW2 3985 0.205 4.215 4.065 0.6796 -0.8000 0.4749 + 1248SOL OW 3986 0.607 0.803 4.331 -0.3115 0.3340 -0.2391 + 1248SOL HW1 3987 0.536 0.741 4.313 0.4058 -0.7086 0.3941 + 1248SOL HW2 3988 0.563 0.883 4.359 -1.2834 0.4367 -2.0375 + 1249SOL OW 3989 3.492 3.176 4.352 -0.2409 0.0448 -0.3575 + 1249SOL HW1 3990 3.587 3.188 4.356 -0.3201 0.4035 0.5497 + 1249SOL HW2 3991 3.481 3.083 4.333 0.3166 0.6272 -3.9344 + 1250SOL OW 3992 1.621 3.005 0.005 0.0393 0.4528 -0.2494 + 1250SOL HW1 3993 1.630 2.933 -0.057 -0.0536 0.4376 -0.2445 + 1250SOL HW2 3994 1.553 2.976 0.067 1.3838 -0.2920 0.9172 + 1251SOL OW 3995 1.689 0.730 3.870 0.8203 0.4094 0.0474 + 1251SOL HW1 3996 1.721 0.697 3.786 -1.4834 -1.3489 -0.1743 + 1251SOL HW2 3997 1.654 0.817 3.850 -0.7299 -0.4397 -1.0712 + 1252SOL OW 3998 4.498 3.176 3.439 -0.4765 -0.5190 0.2768 + 1252SOL HW1 3999 4.560 3.187 3.367 -0.6831 -0.4899 0.1040 + 1252SOL HW2 4000 4.441 3.252 3.434 -1.5293 -1.3461 -0.5559 + 1253SOL OW 4001 0.283 4.255 3.051 0.3020 -0.3901 -0.5050 + 1253SOL HW1 4002 0.369 4.245 3.011 0.1423 0.3466 -1.0373 + 1253SOL HW2 4003 0.264 4.348 3.045 -1.1394 -0.7453 -1.6537 + 1254SOL OW 4004 0.400 4.038 0.846 0.6715 0.3905 0.1525 + 1254SOL HW1 4005 0.480 3.989 0.865 0.2731 0.2369 1.4777 + 1254SOL HW2 4006 0.383 4.089 0.926 -2.8356 -2.7467 1.5340 + 1255SOL OW 4007 0.294 1.012 0.877 0.0716 -0.5946 -0.3430 + 1255SOL HW1 4008 0.314 1.023 0.784 -0.8473 0.4959 -0.4251 + 1255SOL HW2 4009 0.378 1.023 0.922 0.6008 -1.6157 -1.0739 + 1256SOL OW 4010 1.268 0.235 0.496 -0.5327 0.6300 0.2157 + 1256SOL HW1 4011 1.187 0.234 0.547 -0.3217 2.7751 0.6318 + 1256SOL HW2 4012 1.247 0.288 0.419 -0.9489 -2.8270 -2.1764 + 1257SOL OW 4013 1.172 3.811 0.225 -0.1359 -0.1953 0.5910 + 1257SOL HW1 4014 1.242 3.758 0.263 -0.0877 0.9964 2.2039 + 1257SOL HW2 4015 1.203 3.831 0.136 1.7098 0.5357 1.3644 + 1258SOL OW 4016 0.642 0.225 4.556 0.1325 0.3445 -0.1199 + 1258SOL HW1 4017 0.696 0.224 4.634 -1.8409 -1.2972 1.2844 + 1258SOL HW2 4018 0.662 0.143 4.511 0.5824 0.8582 -0.8719 + 1259SOL OW 4019 0.418 3.484 0.424 0.4799 -0.3540 0.4459 + 1259SOL HW1 4020 0.428 3.392 0.449 0.0804 -0.4780 0.1550 + 1259SOL HW2 4021 0.496 3.503 0.372 -0.0692 -0.8986 -0.5826 + 1260SOL OW 4022 1.163 3.318 4.506 -0.2130 -0.5864 -0.2361 + 1260SOL HW1 4023 1.070 3.324 4.482 -0.7577 -3.0868 1.0572 + 1260SOL HW2 4024 1.197 3.249 4.450 0.6833 -0.2292 -0.1313 + 1261SOL OW 4025 1.540 0.972 3.784 0.4744 -0.1696 -0.1566 + 1261SOL HW1 4026 1.465 0.995 3.838 0.4163 0.0053 -0.3089 + 1261SOL HW2 4027 1.600 1.046 3.791 -0.0073 0.3303 -1.1706 + 1262SOL OW 4028 2.126 3.638 4.292 -0.4467 0.2691 -0.1158 + 1262SOL HW1 4029 2.212 3.626 4.333 0.3717 1.1920 -1.5314 + 1262SOL HW2 4030 2.067 3.652 4.366 0.3914 -1.5777 0.9483 + 1263SOL OW 4031 4.409 2.865 3.235 -0.9210 0.0999 -0.2720 + 1263SOL HW1 4032 4.500 2.884 3.213 -0.1686 -0.5368 2.1471 + 1263SOL HW2 4033 4.389 2.785 3.186 -0.0948 0.1209 -0.6478 + 1264SOL OW 4034 0.684 4.457 3.767 -0.2760 -0.5941 -0.3854 + 1264SOL HW1 4035 0.624 4.386 3.744 -2.1453 0.0031 2.3696 + 1264SOL HW2 4036 0.678 4.519 3.694 -2.7526 -0.7213 -0.3251 + 1265SOL OW 4037 0.281 3.831 3.444 -0.0232 -1.0209 0.1578 + 1265SOL HW1 4038 0.325 3.841 3.360 0.0357 2.7198 0.5215 + 1265SOL HW2 4039 0.206 3.891 3.438 0.2938 -0.2729 2.9177 + 1266SOL OW 4040 1.332 4.058 4.553 -0.0111 -0.1003 -0.1891 + 1266SOL HW1 4041 1.359 4.090 4.639 0.7183 -0.0056 -0.4503 + 1266SOL HW2 4042 1.403 4.001 4.525 -0.5656 -0.6712 -0.4330 + 1267SOL OW 4043 1.912 4.476 2.240 0.3961 0.1823 -0.3675 + 1267SOL HW1 4044 1.955 4.529 2.173 1.2782 -1.9357 -1.5569 + 1267SOL HW2 4045 1.897 4.391 2.197 0.3702 -1.0006 1.8931 + 1268SOL OW 4046 4.175 2.765 2.911 0.3731 0.3987 -0.2990 + 1268SOL HW1 4047 4.083 2.790 2.920 0.6130 1.3896 -0.5187 + 1268SOL HW2 4048 4.172 2.671 2.895 -0.4681 -0.0097 2.0231 + 1269SOL OW 4049 2.132 4.545 4.518 0.1182 0.1956 -0.8855 + 1269SOL HW1 4050 2.042 4.577 4.510 -0.0897 0.5328 2.1797 + 1269SOL HW2 4051 2.182 4.622 4.545 0.4898 -0.8851 1.7079 + 1270SOL OW 4052 0.822 0.064 3.957 -0.0206 0.6666 0.3463 + 1270SOL HW1 4053 0.773 0.002 3.902 0.4900 1.1900 -0.7021 + 1270SOL HW2 4054 0.849 0.133 3.897 -1.9036 2.7232 1.7869 + 1271SOL OW 4055 4.316 2.604 0.021 -0.1427 0.2439 -0.5971 + 1271SOL HW1 4056 4.317 2.529 0.080 -0.0738 -0.6504 -1.7182 + 1271SOL HW2 4057 4.365 2.575 -0.055 -0.2156 1.3945 -1.0968 + 1272SOL OW 4058 0.324 0.655 3.929 0.2568 0.1380 0.9256 + 1272SOL HW1 4059 0.331 0.733 3.872 0.8564 0.9779 2.1321 + 1272SOL HW2 4060 0.330 0.581 3.868 -1.3955 1.0158 -0.3699 + 1273SOL OW 4061 2.959 3.583 0.197 -0.2798 -0.2283 0.1990 + 1273SOL HW1 4062 3.049 3.615 0.189 -0.6806 0.6567 -1.0126 + 1273SOL HW2 4063 2.930 3.615 0.282 0.1821 0.4805 0.0974 + 1274SOL OW 4064 1.090 3.983 3.387 -0.1481 0.0642 0.0266 + 1274SOL HW1 4065 1.042 3.921 3.332 -0.4894 -0.2265 0.6544 + 1274SOL HW2 4066 1.022 4.028 3.436 0.3300 -1.9669 2.6460 + 1275SOL OW 4067 2.431 4.233 4.243 -0.1955 0.4011 -0.3379 + 1275SOL HW1 4068 2.415 4.320 4.279 -1.4908 -0.3332 0.8887 + 1275SOL HW2 4069 2.352 4.213 4.192 0.7143 0.5372 -1.8374 + 1276SOL OW 4070 4.175 3.313 4.273 -0.2224 -0.6031 0.1491 + 1276SOL HW1 4071 4.181 3.266 4.356 0.7654 2.5626 1.9359 + 1276SOL HW2 4072 4.266 3.334 4.250 -0.5817 -0.3546 -1.1161 + 1277SOL OW 4073 1.189 4.423 3.711 -0.0558 -0.1553 -0.4903 + 1277SOL HW1 4074 1.253 4.488 3.737 1.9971 -1.7387 -1.4952 + 1277SOL HW2 4075 1.191 4.358 3.782 -0.3938 -0.3202 -0.6295 + 1278SOL OW 4076 0.359 4.464 2.273 0.1549 0.6045 0.1966 + 1278SOL HW1 4077 0.360 4.450 2.178 0.7053 4.6045 -0.4588 + 1278SOL HW2 4078 0.429 4.408 2.306 2.2796 1.7311 -2.2000 + 1279SOL OW 4079 0.522 0.085 2.390 0.4239 -0.7763 -0.2540 + 1279SOL HW1 4080 0.520 0.092 2.485 -1.9115 0.2517 -0.3263 + 1279SOL HW2 4081 0.443 0.036 2.368 0.1260 0.3361 -1.7435 + 1280SOL OW 4082 1.529 3.648 4.088 0.4096 -0.7548 0.1071 + 1280SOL HW1 4083 1.521 3.579 4.154 -0.6595 -1.2690 -0.5439 + 1280SOL HW2 4084 1.438 3.670 4.065 0.7470 0.3147 -0.2696 + 1281SOL OW 4085 1.635 4.095 4.181 0.0630 -0.2557 0.1739 + 1281SOL HW1 4086 1.620 4.089 4.087 -1.7852 -0.8667 0.4832 + 1281SOL HW2 4087 1.674 4.011 4.204 -1.7253 -1.0735 0.3179 + 1282SOL OW 4088 2.989 3.918 4.240 -0.1393 -0.1829 0.3459 + 1282SOL HW1 4089 2.925 3.942 4.173 1.9436 -0.0586 -1.6698 + 1282SOL HW2 4090 2.954 3.956 4.321 -3.1973 -1.1792 -0.4447 + 1283SOL OW 4091 1.466 3.508 3.824 0.3133 -0.4043 0.3399 + 1283SOL HW1 4092 1.466 3.423 3.867 -1.9245 0.2340 1.7141 + 1283SOL HW2 4093 1.452 3.571 3.896 1.9651 1.1419 -0.6328 + 1284SOL OW 4094 1.496 3.300 3.988 0.4085 -0.1302 0.0451 + 1284SOL HW1 4095 1.455 3.297 4.074 0.3451 -0.0786 0.0166 + 1284SOL HW2 4096 1.590 3.310 4.006 0.5315 -1.3313 0.1281 + 1285SOL OW 4097 1.172 2.344 0.883 -0.4537 0.3180 -0.0385 + 1285SOL HW1 4098 1.123 2.365 0.962 -1.6389 -0.4371 -0.5764 + 1285SOL HW2 4099 1.259 2.318 0.915 -0.7756 0.4690 0.9701 + 1286SOL OW 4100 2.006 0.441 2.184 0.0380 -0.2056 -0.3905 + 1286SOL HW1 4101 2.070 0.376 2.212 0.7040 1.0600 1.1241 + 1286SOL HW2 4102 1.922 0.406 2.212 0.1645 -1.3084 -1.3199 + 1287SOL OW 4103 1.602 0.487 0.437 0.9615 0.5160 -0.3299 + 1287SOL HW1 4104 1.547 0.462 0.363 -0.4766 -0.5457 1.0738 + 1287SOL HW2 4105 1.659 0.412 0.451 0.1465 0.0846 0.6523 + 1288SOL OW 4106 2.089 1.329 1.889 -0.0969 0.2077 0.6321 + 1288SOL HW1 4107 2.027 1.390 1.850 0.1160 -1.1943 -2.0624 + 1288SOL HW2 4108 2.163 1.384 1.917 -0.5665 1.3746 -0.3585 + 1289SOL OW 4109 1.586 2.023 0.402 0.4511 0.3822 -0.0677 + 1289SOL HW1 4110 1.577 1.953 0.466 -0.0844 -0.1374 -0.6926 + 1289SOL HW2 4111 1.667 2.002 0.355 0.8251 0.7444 0.4168 + 1290SOL OW 4112 2.544 1.832 0.581 -0.0385 0.2742 0.0172 + 1290SOL HW1 4113 2.542 1.895 0.652 -0.7620 -2.3480 2.4458 + 1290SOL HW2 4114 2.617 1.773 0.603 0.8217 0.3841 -2.3330 + 1291SOL OW 4115 3.864 1.314 4.007 -0.5477 0.1417 -0.3350 + 1291SOL HW1 4116 3.790 1.375 4.004 -1.2637 -0.6691 0.7231 + 1291SOL HW2 4117 3.832 1.239 4.056 0.6778 -0.6402 -0.7057 + 1292SOL OW 4118 2.953 0.510 0.323 -0.0880 -0.0790 -0.9287 + 1292SOL HW1 4119 2.913 0.517 0.409 0.3018 1.1327 -0.8448 + 1292SOL HW2 4120 2.970 0.600 0.296 2.9381 -0.5831 -0.8169 + 1293SOL OW 4121 4.153 1.575 0.652 -0.0988 -0.1015 -0.5218 + 1293SOL HW1 4122 4.137 1.495 0.602 -0.8652 -0.8466 0.8738 + 1293SOL HW2 4123 4.218 1.550 0.717 1.4813 1.0643 -1.6130 + 1294SOL OW 4124 1.934 1.564 0.486 -0.2452 0.5131 0.3715 + 1294SOL HW1 4125 1.848 1.522 0.483 0.3626 -0.9031 1.8480 + 1294SOL HW2 4126 1.972 1.547 0.399 -0.3399 -1.3312 0.6657 + 1295SOL OW 4127 2.659 1.018 2.483 0.2018 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-2.2502 -2.7306 -0.5009 + 1301SOL OW 4145 3.875 1.900 2.016 0.1426 -0.0000 -0.3007 + 1301SOL HW1 4146 3.969 1.919 2.008 -0.1717 1.7892 0.0319 + 1301SOL HW2 4147 3.866 1.811 1.982 1.9503 -0.1654 -0.4155 + 1302SOL OW 4148 0.593 0.037 1.351 0.3480 0.0088 -0.3523 + 1302SOL HW1 4149 0.672 0.043 1.405 1.0738 -0.5366 -1.3326 + 1302SOL HW2 4150 0.580 0.125 1.317 1.7896 -0.3626 -1.9203 + 1303SOL OW 4151 2.043 1.123 4.531 0.3241 -0.3660 -0.7173 + 1303SOL HW1 4152 2.024 1.203 4.579 -0.2470 0.2185 -1.8923 + 1303SOL HW2 4153 2.127 1.092 4.566 1.4837 1.7455 -1.5466 + 1304SOL OW 4154 2.854 1.494 2.698 0.4043 0.1808 -0.3333 + 1304SOL HW1 4155 2.893 1.415 2.660 1.4813 0.4891 0.1052 + 1304SOL HW2 4156 2.763 1.493 2.668 1.0643 0.0778 -2.3692 + 1305SOL OW 4157 1.842 1.018 0.709 -0.0075 -0.1048 0.0130 + 1305SOL HW1 4158 1.750 1.035 0.689 0.6419 1.3052 -2.0699 + 1305SOL HW2 4159 1.876 0.976 0.630 1.6101 1.3599 -0.1261 + 1306SOL OW 4160 0.393 4.482 1.523 -0.7498 -0.2508 0.0778 + 1306SOL HW1 4161 0.366 4.513 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4549 4.024 1.533 1.086 0.7150 -0.2530 0.3232 + 1436SOL OW 4550 2.492 1.256 1.416 -0.0866 -0.1210 -0.1075 + 1436SOL HW1 4551 2.499 1.204 1.336 -1.3606 0.1586 -0.4132 + 1436SOL HW2 4552 2.403 1.291 1.414 -0.3698 -0.6839 1.7801 + 1437SOL OW 4553 3.569 4.489 0.244 -0.5086 0.1722 0.2513 + 1437SOL HW1 4554 3.560 4.584 0.247 -0.1795 0.2982 -1.7710 + 1437SOL HW2 4555 3.514 4.457 0.316 0.8519 1.9407 2.1385 + 1438SOL OW 4556 3.283 4.237 0.435 -0.4414 -0.1508 -0.3731 + 1438SOL HW1 4557 3.193 4.254 0.408 -0.9540 0.3421 1.5288 + 1438SOL HW2 4558 3.317 4.323 0.462 0.7431 -0.2619 -1.4792 + 1439SOL OW 4559 2.574 2.514 1.796 -0.2454 0.0357 0.0247 + 1439SOL HW1 4560 2.511 2.450 1.829 -1.6201 1.3435 -0.0006 + 1439SOL HW2 4561 2.567 2.508 1.701 -0.4928 0.3331 0.0237 + 1440SOL OW 4562 3.422 2.974 1.922 0.5221 -0.4838 0.2071 + 1440SOL HW1 4563 3.414 2.923 2.003 -2.5412 1.8548 1.4934 + 1440SOL HW2 4564 3.436 2.909 1.854 1.8782 -2.6154 2.4235 + 1441SOL OW 4565 3.330 1.643 1.732 -0.7378 1.1358 -0.2895 + 1441SOL HW1 4566 3.286 1.600 1.806 -1.3053 0.9610 -0.7275 + 1441SOL HW2 4567 3.284 1.726 1.722 1.2657 2.5266 1.4739 + 1442SOL OW 4568 2.661 2.322 0.179 -0.7416 -0.8490 0.0092 + 1442SOL HW1 4569 2.732 2.303 0.241 -0.4788 1.3159 0.3976 + 1442SOL HW2 4570 2.610 2.391 0.221 -1.3027 -0.2317 -1.6433 + 1443SOL OW 4571 3.753 2.251 2.479 0.0979 -0.1739 0.3274 + 1443SOL HW1 4572 3.771 2.216 2.391 0.7652 -0.3984 0.5528 + 1443SOL HW2 4573 3.825 2.313 2.495 0.0153 -0.1873 0.7464 + 1444SOL OW 4574 3.244 4.451 0.726 -0.1585 0.4780 -0.6964 + 1444SOL HW1 4575 3.273 4.415 0.810 0.0932 -0.0764 -1.0177 + 1444SOL HW2 4576 3.148 4.452 0.732 -0.2214 -1.5859 -1.2347 + 1445SOL OW 4577 2.806 2.770 0.856 0.1167 0.4435 -0.5963 + 1445SOL HW1 4578 2.749 2.701 0.889 0.3119 0.6100 0.1010 + 1445SOL HW2 4579 2.826 2.823 0.933 -0.2759 1.4578 -1.1803 + 1446SOL OW 4580 3.909 1.244 4.408 -0.3151 -0.5290 0.1516 + 1446SOL HW1 4581 3.855 1.214 4.335 -0.5201 1.1316 -0.4036 + 1446SOL HW2 4582 3.852 1.235 4.484 -0.7073 -0.6431 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-1.3140 0.6311 + 1452SOL HW2 4600 2.112 2.225 4.476 -0.3847 2.3691 -0.5581 + 1453SOL OW 4601 3.009 0.508 0.879 0.0718 0.1011 -0.4194 + 1453SOL HW1 4602 2.928 0.458 0.866 -0.2773 0.4556 0.3545 + 1453SOL HW2 4603 2.991 0.594 0.840 0.5327 -0.2315 -1.3926 + 1454SOL OW 4604 2.616 1.919 4.207 0.6115 0.4209 -0.5769 + 1454SOL HW1 4605 2.654 1.980 4.270 0.5994 0.0895 -0.2538 + 1454SOL HW2 4606 2.532 1.958 4.183 -0.4117 -0.5762 1.2904 + 1455SOL OW 4607 3.513 4.354 0.885 0.3953 0.5172 -0.5402 + 1455SOL HW1 4608 3.609 4.351 0.887 0.3824 0.7551 1.7406 + 1455SOL HW2 4609 3.486 4.266 0.909 0.0824 1.2901 2.1564 + 1456SOL OW 4610 1.821 1.520 4.477 -0.2686 0.4785 0.3547 + 1456SOL HW1 4611 1.851 1.503 4.388 0.5496 0.0745 0.7026 + 1456SOL HW2 4612 1.746 1.579 4.466 -1.6861 -1.4570 -0.7392 + 1457SOL OW 4613 3.062 2.140 1.391 0.3049 -0.3680 -0.3664 + 1457SOL HW1 4614 3.006 2.076 1.349 -0.4174 1.3402 -2.0762 + 1457SOL HW2 4615 3.092 2.197 1.320 1.7271 0.5920 0.9544 + 1458SOL OW 4616 3.078 3.944 2.474 -0.6962 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3.3077 0.6385 + 1464SOL OW 4634 0.831 1.586 1.600 -0.0449 0.1890 0.0875 + 1464SOL HW1 4635 0.751 1.536 1.619 0.0512 0.2673 0.6823 + 1464SOL HW2 4636 0.800 1.661 1.548 -0.6156 1.2478 1.9159 + 1465SOL OW 4637 3.707 1.505 1.304 0.2757 0.3674 -0.1379 + 1465SOL HW1 4638 3.682 1.431 1.359 -0.2611 0.3464 -0.4020 + 1465SOL HW2 4639 3.757 1.563 1.361 1.5971 -0.6988 -0.1909 + 1466SOL OW 4640 3.982 0.085 1.503 -0.8953 0.0598 0.6199 + 1466SOL HW1 4641 3.924 0.120 1.571 -0.8598 0.1436 0.6068 + 1466SOL HW2 4642 4.048 0.035 1.550 -0.8509 0.1465 0.6479 + 1467SOL OW 4643 2.535 1.625 1.163 -0.1648 0.1869 -0.0082 + 1467SOL HW1 4644 2.614 1.571 1.160 1.0066 1.9213 -1.2500 + 1467SOL HW2 4645 2.463 1.564 1.143 1.1800 -0.7973 -1.9549 + 1468SOL OW 4646 3.300 0.498 0.863 -0.3953 0.5557 0.2590 + 1468SOL HW1 4647 3.328 0.552 0.789 -1.3895 -1.0380 -1.3159 + 1468SOL HW2 4648 3.205 0.507 0.866 -0.3130 1.0891 1.7455 + 1469SOL OW 4649 2.891 0.723 0.018 -0.0049 -0.3443 -0.2717 + 1469SOL HW1 4650 2.908 0.664 -0.056 0.6157 -0.9138 0.3291 + 1469SOL HW2 4651 2.796 0.736 0.016 -0.3084 -2.3627 0.3580 + 1470SOL OW 4652 1.869 2.256 0.785 0.2528 -0.5415 0.1175 + 1470SOL HW1 4653 1.867 2.161 0.772 0.7910 -0.7000 1.1177 + 1470SOL HW2 4654 1.779 2.279 0.806 -0.2277 -0.5671 -1.8205 + 1471SOL OW 4655 3.414 3.630 1.816 -0.4828 0.5653 0.0642 + 1471SOL HW1 4656 3.337 3.643 1.761 -1.1318 1.8448 1.2502 + 1471SOL HW2 4657 3.472 3.703 1.793 -0.0680 0.1949 -0.0709 + 1472SOL OW 4658 0.531 1.910 1.337 0.4514 0.1406 -0.2965 + 1472SOL HW1 4659 0.455 1.955 1.375 0.0219 -2.0295 1.5391 + 1472SOL HW2 4660 0.566 1.971 1.273 -1.7945 1.9055 0.1148 + 1473SOL OW 4661 1.065 1.947 0.584 -0.4290 -0.0207 -0.0378 + 1473SOL HW1 4662 1.116 2.023 0.559 1.0708 -0.7197 0.8509 + 1473SOL HW2 4663 1.048 1.958 0.678 1.5090 -1.7212 0.5623 + 1474SOL OW 4664 1.833 0.923 1.394 0.3850 -0.6871 0.2846 + 1474SOL HW1 4665 1.783 0.842 1.380 2.4293 -2.1799 1.2778 + 1474SOL HW2 4666 1.773 0.981 1.440 -1.0191 -1.7425 -0.1787 + 1475SOL OW 4667 2.194 3.014 0.818 0.0132 -0.3375 -0.3698 + 1475SOL HW1 4668 2.183 3.017 0.913 0.2361 -3.5059 -0.1710 + 1475SOL HW2 4669 2.125 2.954 0.788 0.0093 0.5447 -2.2019 + 1476SOL OW 4670 2.714 0.985 0.755 0.8357 0.7603 -0.3626 + 1476SOL HW1 4671 2.717 1.081 0.749 -0.5265 0.7657 -1.3884 + 1476SOL HW2 4672 2.762 0.964 0.835 1.6096 2.2643 -0.4154 + 1477SOL OW 4673 3.264 2.086 0.406 -0.1158 -0.0830 -0.3141 + 1477SOL HW1 4674 3.265 2.051 0.317 -0.8287 0.2229 -0.4458 + 1477SOL HW2 4675 3.333 2.038 0.451 1.4479 0.9975 -1.4928 + 1478SOL OW 4676 0.768 1.009 0.667 -0.5228 -0.3985 0.4080 + 1478SOL HW1 4677 0.762 0.937 0.729 -2.7820 -1.6282 -1.1803 + 1478SOL HW2 4678 0.845 0.989 0.614 -1.2897 -1.7855 -0.1901 + 1479SOL OW 4679 1.856 1.887 1.106 -0.1888 -0.1617 -0.2257 + 1479SOL HW1 4680 1.884 1.979 1.115 -0.8900 -0.0418 0.8384 + 1479SOL HW2 4681 1.761 1.891 1.109 -0.3153 -0.7245 -2.3318 + 1480SOL OW 4682 2.365 1.670 1.638 -0.4299 0.5055 -0.0675 + 1480SOL HW1 4683 2.372 1.744 1.578 0.0960 -0.3147 -1.0342 + 1480SOL HW2 4684 2.347 1.710 1.723 1.4950 1.8618 -0.2432 + 1481SOL OW 4685 3.676 4.386 3.043 0.1676 0.2731 0.0956 + 1481SOL HW1 4686 3.638 4.446 3.107 -0.4664 -1.1068 1.0311 + 1481SOL HW2 4687 3.626 4.305 3.053 1.5052 -0.6662 -0.6358 + 1482SOL OW 4688 3.234 0.605 1.550 -0.2132 0.2358 -0.2134 + 1482SOL HW1 4689 3.294 0.540 1.513 -1.2974 -0.9292 0.0545 + 1482SOL HW2 4690 3.286 0.685 1.553 0.1582 0.2028 -3.5531 + 1483SOL OW 4691 4.245 1.231 0.581 -0.1658 -0.2523 0.0099 + 1483SOL HW1 4692 4.173 1.274 0.536 -0.6791 -0.7142 0.3838 + 1483SOL HW2 4693 4.204 1.159 0.629 -0.0535 1.6564 3.1726 + 1484SOL OW 4694 1.305 0.532 1.908 0.5948 0.1689 0.1606 + 1484SOL HW1 4695 1.398 0.535 1.931 0.0478 1.5422 2.3545 + 1484SOL HW2 4696 1.299 0.582 1.827 1.7362 0.2221 0.0944 + 1485SOL OW 4697 3.583 2.162 0.193 -0.3398 -0.2625 0.1432 + 1485SOL HW1 4698 3.526 2.085 0.186 1.3922 -1.5384 -0.0706 + 1485SOL HW2 4699 3.624 2.154 0.279 1.1954 -0.5123 -0.6158 + 1486SOL OW 4700 3.523 3.415 0.813 -0.1920 0.3333 0.5447 + 1486SOL HW1 4701 3.615 3.417 0.790 -0.3397 1.2969 0.0255 + 1486SOL HW2 4702 3.518 3.455 0.900 -0.2171 0.9888 0.2415 + 1487SOL OW 4703 3.616 0.648 0.484 0.1879 -0.3354 -1.0037 + 1487SOL HW1 4704 3.672 0.575 0.509 -0.2625 0.2703 1.9770 + 1487SOL HW2 4705 3.554 0.611 0.421 1.9126 -1.7545 -1.8974 + 1488SOL OW 4706 1.915 1.476 3.523 -0.1351 -0.4736 -0.0872 + 1488SOL HW1 4707 1.849 1.545 3.518 -0.7801 -1.0797 -0.0377 + 1488SOL HW2 4708 1.877 1.410 3.581 0.5151 -0.8322 -0.0580 + 1489SOL OW 4709 3.707 2.168 1.614 0.1925 0.4626 -0.0691 + 1489SOL HW1 4710 3.697 2.254 1.654 -0.0140 0.7805 -0.7861 + 1489SOL HW2 4711 3.665 2.108 1.674 0.0408 0.9103 0.2738 + 1490SOL OW 4712 2.869 3.327 4.266 -0.0996 -0.5739 0.2912 + 1490SOL HW1 4713 2.897 3.414 4.236 2.4505 -1.0169 1.2080 + 1490SOL HW2 4714 2.929 3.267 4.222 0.5827 -1.5740 2.5472 + 1491SOL OW 4715 2.866 1.648 4.471 0.4608 -0.1531 -0.1302 + 1491SOL HW1 4716 2.895 1.596 4.546 0.8509 -0.2459 -0.3453 + 1491SOL HW2 4717 2.860 1.586 4.399 -0.2461 -0.1272 -0.0935 + 1492SOL OW 4718 4.304 2.194 2.106 -0.5392 0.3061 -0.0345 + 1492SOL HW1 4719 4.377 2.187 2.168 -1.0745 -0.3053 0.5406 + 1492SOL HW2 4720 4.344 2.226 2.025 0.3562 0.0587 0.3034 + 1493SOL OW 4721 2.149 0.765 4.298 0.1808 -0.6515 -0.5192 + 1493SOL HW1 4722 2.120 0.844 4.345 -0.6188 -0.3189 -1.5379 + 1493SOL HW2 4723 2.243 0.761 4.314 0.4104 1.0849 -1.2838 + 1494SOL OW 4724 3.347 1.665 0.186 0.8575 -0.4934 0.1162 + 1494SOL HW1 4725 3.432 1.666 0.143 0.5653 -1.8406 -0.5402 + 1494SOL HW2 4726 3.288 1.627 0.121 -0.6312 2.1050 -0.1068 + 1495SOL OW 4727 2.776 1.481 1.106 -0.2244 0.6753 -0.1728 + 1495SOL HW1 4728 2.729 1.432 1.039 0.9263 -1.2501 0.3837 + 1495SOL HW2 4729 2.868 1.475 1.079 0.1920 0.2942 1.3019 + 1496SOL OW 4730 1.195 0.604 2.180 0.4203 -0.0741 0.2076 + 1496SOL HW1 4731 1.244 0.570 2.105 2.7178 1.8248 0.7673 + 1496SOL HW2 4732 1.243 0.571 2.256 -0.9307 -0.6105 0.8533 + 1497SOL OW 4733 1.990 4.319 1.750 -0.4175 -0.0466 0.9150 + 1497SOL HW1 4734 1.979 4.410 1.778 0.0731 -0.1349 1.4134 + 1497SOL HW2 4735 1.905 4.278 1.769 -1.8349 1.1197 -2.5605 + 1498SOL OW 4736 2.721 0.816 3.360 0.1948 -0.2454 -0.1132 + 1498SOL HW1 4737 2.679 0.902 3.370 0.9915 0.4390 -2.4071 + 1498SOL HW2 4738 2.680 0.779 3.283 -1.1115 -2.5505 1.6215 + 1499SOL OW 4739 4.464 0.420 2.715 -0.1096 -0.0580 -0.5070 + 1499SOL HW1 4740 4.488 0.417 2.807 1.8014 0.2345 -0.9837 + 1499SOL HW2 4741 4.370 0.400 2.714 0.4157 -2.8313 1.2439 + 1500SOL OW 4742 3.148 1.881 1.498 -0.5021 -0.0314 0.1365 + 1500SOL HW1 4743 3.155 1.820 1.425 0.5701 0.6777 -0.3660 + 1500SOL HW2 4744 3.140 1.967 1.456 -0.9798 0.2713 0.8452 + 1501SOL OW 4745 2.995 0.919 2.516 -0.2005 0.0591 -0.2740 + 1501SOL HW1 4746 3.024 0.994 2.464 -0.9887 0.7112 0.2028 + 1501SOL HW2 4747 3.071 0.896 2.569 0.3913 -0.1812 -1.2235 + 1502SOL OW 4748 2.221 4.161 3.665 -0.0574 0.1634 0.2129 + 1502SOL HW1 4749 2.210 4.084 3.720 -0.6796 0.0256 -0.1060 + 1502SOL HW2 4750 2.222 4.126 3.575 -0.8595 0.5812 0.0387 + 1503SOL OW 4751 2.927 0.739 0.787 0.2252 0.2137 -0.1330 + 1503SOL HW1 4752 2.896 0.808 0.846 1.3026 0.5945 -0.0024 + 1503SOL HW2 4753 2.999 0.779 0.738 0.7102 -0.7438 -0.2256 + 1504SOL OW 4754 1.967 0.894 2.566 0.0777 0.1223 -0.6425 + 1504SOL HW1 4755 2.050 0.847 2.568 0.7195 1.1902 -1.8214 + 1504SOL HW2 4756 1.950 0.916 2.658 1.5962 0.7508 -0.5001 + 1505SOL OW 4757 2.423 2.704 0.072 0.6547 -0.6402 0.3628 + 1505SOL HW1 4758 2.511 2.705 0.111 0.5777 -1.0536 0.5565 + 1505SOL HW2 4759 2.366 2.675 0.144 -0.0277 2.1858 1.0210 + 1506SOL OW 4760 2.519 0.767 2.510 0.1182 -0.7671 -0.0503 + 1506SOL HW1 4761 2.571 0.847 2.513 0.9749 -1.2101 -2.1588 + 1506SOL HW2 4762 2.437 0.793 2.468 0.2304 -0.8996 -0.3549 + 1507SOL OW 4763 2.731 1.611 2.051 -0.4607 -0.9177 -0.0646 + 1507SOL HW1 4764 2.656 1.553 2.042 -0.7335 -0.3186 -1.7800 + 1507SOL HW2 4765 2.696 1.699 2.037 0.2905 -0.4948 0.6551 + 1508SOL OW 4766 1.522 4.322 3.825 0.5791 -0.1525 0.6657 + 1508SOL HW1 4767 1.587 4.383 3.791 0.0674 0.0175 -0.0111 + 1508SOL HW2 4768 1.456 4.377 3.866 0.0839 -0.2523 -0.0022 + 1509SOL OW 4769 3.926 0.405 2.452 0.3103 0.3694 0.0839 + 1509SOL HW1 4770 3.866 0.388 2.525 0.4007 2.3663 0.6401 + 1509SOL HW2 4771 3.999 0.452 2.491 1.2834 -0.2231 -0.9706 + 1510SOL OW 4772 3.081 1.692 3.339 -0.2661 0.2375 -0.4599 + 1510SOL HW1 4773 3.146 1.653 3.281 1.2558 0.4459 1.0967 + 1510SOL HW2 4774 3.028 1.618 3.368 0.5336 -0.2062 -0.1326 + 1511SOL OW 4775 1.876 1.515 1.828 -0.5138 -0.1899 0.6060 + 1511SOL HW1 4776 1.781 1.526 1.821 -0.1651 1.7895 -2.1055 + 1511SOL HW2 4777 1.906 1.593 1.874 -0.1136 -0.3514 0.6204 + 1512SOL OW 4778 2.837 1.055 1.935 -0.1552 -0.3514 0.1328 + 1512SOL HW1 4779 2.807 1.017 2.017 0.7729 -1.4239 -0.0166 + 1512SOL HW2 4780 2.813 0.991 1.868 -2.0791 1.0983 -0.6131 + 1513SOL OW 4781 1.400 1.987 2.483 0.0438 0.0771 0.0107 + 1513SOL HW1 4782 1.344 1.935 2.540 -1.2214 0.5986 -0.7259 + 1513SOL HW2 4783 1.389 1.947 2.396 2.0984 -0.8368 0.1322 + 1514SOL OW 4784 2.913 1.193 1.494 0.0762 -0.1712 -0.5073 + 1514SOL HW1 4785 2.993 1.170 1.446 1.1667 -0.6818 1.4974 + 1514SOL HW2 4786 2.902 1.287 1.477 1.5576 0.0850 -0.1570 + 1515SOL OW 4787 2.403 0.349 4.077 0.3379 -0.1712 -0.0666 + 1515SOL HW1 4788 2.471 0.321 4.017 0.0016 2.0617 -1.5625 + 1515SOL HW2 4789 2.444 0.419 4.129 -1.1019 2.0499 -1.8181 + 1516SOL OW 4790 1.650 1.050 2.162 -0.1927 -0.0884 -0.1415 + 1516SOL HW1 4791 1.567 1.098 2.163 0.4401 1.0538 -0.6064 + 1516SOL HW2 4792 1.716 1.119 2.153 0.8112 -0.9783 0.3798 + 1517SOL OW 4793 4.133 2.197 1.308 -0.3481 -0.2446 -0.3027 + 1517SOL HW1 4794 4.085 2.273 1.341 -2.4257 -1.4126 -0.5405 + 1517SOL HW2 4795 4.122 2.200 1.213 0.2732 -0.3629 -0.3790 + 1518SOL OW 4796 3.540 1.103 1.937 -0.1548 -0.0881 -0.1406 + 1518SOL HW1 4797 3.612 1.164 1.953 -2.2443 2.2312 0.9059 + 1518SOL HW2 4798 3.534 1.053 2.018 -2.2088 2.4894 1.3865 + 1519SOL OW 4799 3.650 0.361 2.528 -0.0398 0.6368 0.1880 + 1519SOL HW1 4800 3.636 0.446 2.487 -1.8672 0.6276 0.7590 + 1519SOL HW2 4801 3.589 0.359 2.602 -0.1759 -1.2354 0.0576 + 1520SOL OW 4802 2.483 2.167 2.882 0.2608 -0.4956 -0.5741 + 1520SOL HW1 4803 2.402 2.141 2.838 -0.0721 1.0549 -0.8745 + 1520SOL HW2 4804 2.550 2.111 2.842 -0.4027 -0.6780 -1.4469 + 1521SOL OW 4805 1.420 1.088 2.415 0.3458 -0.9260 0.4347 + 1521SOL HW1 4806 1.329 1.063 2.406 -0.5207 1.6133 1.7344 + 1521SOL HW2 4807 1.441 1.136 2.335 -0.1181 0.4252 1.1239 + 1522SOL OW 4808 2.683 0.965 4.005 0.3084 -0.2274 0.3237 + 1522SOL HW1 4809 2.732 1.010 3.937 0.7099 -0.8308 0.2003 + 1522SOL HW2 4810 2.682 1.026 4.079 -1.1214 0.8965 -0.5917 + 1523SOL OW 4811 1.932 3.861 2.319 -0.0905 -0.2830 -0.0886 + 1523SOL HW1 4812 1.853 3.905 2.351 -0.6993 -0.7338 -0.9444 + 1523SOL HW2 4813 1.905 3.819 2.237 0.7131 -1.5018 0.2559 + 1524SOL OW 4814 0.142 1.037 3.860 0.2112 0.0096 -0.2056 + 1524SOL HW1 4815 0.061 1.083 3.838 -0.7367 -1.6208 -0.2239 + 1524SOL HW2 4816 0.202 1.106 3.890 -0.2573 1.5994 -2.7466 + 1525SOL OW 4817 2.933 1.578 2.242 -0.3255 0.4102 0.1380 + 1525SOL HW1 4818 2.859 1.599 2.186 -0.8259 -1.0614 0.2094 + 1525SOL HW2 4819 2.960 1.662 2.280 -0.7158 1.2352 -1.3887 + 1526SOL OW 4820 3.247 2.090 1.729 -0.6269 0.1476 -0.8458 + 1526SOL HW1 4821 3.327 2.045 1.704 -0.3524 0.1039 0.0831 + 1526SOL HW2 4822 3.185 2.019 1.749 -0.8591 0.1813 -1.4347 + 1527SOL OW 4823 1.606 0.165 0.274 -0.3954 -0.1714 0.3343 + 1527SOL HW1 4824 1.587 0.082 0.317 -2.2682 0.3930 0.6465 + 1527SOL HW2 4825 1.536 0.174 0.208 0.8790 0.2573 -0.9872 + 1528SOL OW 4826 3.282 2.439 2.668 0.0684 0.0442 0.5919 + 1528SOL HW1 4827 3.290 2.350 2.633 -0.5266 -0.5886 2.0354 + 1528SOL HW2 4828 3.372 2.467 2.682 0.2479 -0.6043 0.7810 + 1529SOL OW 4829 0.279 1.991 3.457 0.0513 -0.1172 0.3619 + 1529SOL HW1 4830 0.279 1.963 3.365 -0.6442 1.8485 -0.2633 + 1529SOL HW2 4831 0.370 2.018 3.474 -0.1033 0.7754 -0.1709 + 1530SOL OW 4832 2.398 0.133 1.331 0.1800 -0.2031 0.3201 + 1530SOL HW1 4833 2.404 0.228 1.319 0.8657 -0.2662 0.0842 + 1530SOL HW2 4834 2.336 0.104 1.264 0.7788 -0.0363 -0.3279 + 1531SOL OW 4835 3.553 1.907 1.465 0.5916 -0.7630 -0.5581 + 1531SOL HW1 4836 3.520 1.952 1.543 1.1926 -0.7171 -0.3294 + 1531SOL HW2 4837 3.508 1.823 1.465 0.9979 -0.9851 0.1460 + 1532SOL OW 4838 2.974 1.777 3.753 0.3641 0.9121 0.0161 + 1532SOL HW1 4839 2.885 1.796 3.781 0.6124 2.3167 -0.0985 + 1532SOL HW2 4840 3.015 1.863 3.744 0.8397 0.4285 -2.8498 + 1533SOL OW 4841 2.821 0.175 4.373 0.3538 0.4243 -0.3686 + 1533SOL HW1 4842 2.880 0.224 4.315 -0.9095 0.1420 -1.9333 + 1533SOL HW2 4843 2.867 0.092 4.390 2.7852 2.2685 2.7825 + 1534SOL OW 4844 2.581 0.446 3.159 0.1078 0.2106 0.2448 + 1534SOL HW1 4845 2.585 0.542 3.160 -0.1152 0.2216 1.1854 + 1534SOL HW2 4846 2.606 0.422 3.071 -2.5474 1.2392 -0.8507 + 1535SOL OW 4847 2.876 1.526 3.669 0.0133 0.2703 0.1188 + 1535SOL HW1 4848 2.845 1.496 3.754 -0.6841 0.1824 -0.1658 + 1535SOL HW2 4849 2.911 1.614 3.686 -2.3012 1.2377 0.0707 + 1536SOL OW 4850 2.137 0.508 2.666 0.1285 -0.2713 -0.3224 + 1536SOL HW1 4851 2.165 0.580 2.610 0.4433 0.8716 1.2624 + 1536SOL HW2 4852 2.203 0.440 2.653 -0.7191 -0.6949 -2.6005 + 1537SOL OW 4853 2.142 1.491 2.436 0.4804 0.8163 0.0485 + 1537SOL HW1 4854 2.116 1.401 2.415 -0.6030 0.8183 1.3556 + 1537SOL HW2 4855 2.101 1.545 2.368 0.4015 0.4207 -0.2180 + 1538SOL OW 4856 2.367 0.894 2.810 0.3426 0.1978 -0.0101 + 1538SOL HW1 4857 2.317 0.897 2.892 -2.7011 -1.4061 -1.7132 + 1538SOL HW2 4858 2.378 0.985 2.785 -3.9928 0.6248 -0.8016 + 1539SOL OW 4859 1.808 0.824 0.170 0.3199 -0.0495 0.1885 + 1539SOL HW1 4860 1.738 0.775 0.127 -0.2896 0.2847 0.7859 + 1539SOL HW2 4861 1.889 0.788 0.134 -0.0975 -1.9434 1.0706 + 1540SOL OW 4862 1.934 2.763 3.506 0.5979 -0.4793 0.2929 + 1540SOL HW1 4863 1.879 2.722 3.440 0.2514 1.3733 -0.5847 + 1540SOL HW2 4864 2.023 2.734 3.486 0.5525 0.4517 -1.2695 + 1541SOL OW 4865 4.029 0.295 2.755 0.1333 0.5889 -0.0006 + 1541SOL HW1 4866 4.077 0.376 2.741 1.8177 -0.4948 -0.5992 + 1541SOL HW2 4867 4.096 0.228 2.770 -1.2678 -0.4139 2.1003 + 1542SOL OW 4868 3.189 1.467 1.925 -0.3554 0.6358 -0.3591 + 1542SOL HW1 4869 3.113 1.507 1.965 -1.7839 0.0633 -2.4374 + 1542SOL HW2 4870 3.158 1.384 1.891 1.7021 -0.5860 0.6014 + 1543SOL OW 4871 2.051 3.769 2.872 0.3042 0.5147 -0.0483 + 1543SOL HW1 4872 2.037 3.816 2.955 -0.9031 -1.2948 0.8031 + 1543SOL HW2 4873 1.965 3.768 2.830 0.3328 -0.8307 -0.1012 + 1544SOL OW 4874 2.274 1.937 2.510 0.0040 -0.0791 0.4375 + 1544SOL HW1 4875 2.186 1.911 2.484 0.6314 -2.0556 0.1880 + 1544SOL HW2 4876 2.319 1.957 2.428 0.0888 -0.0842 0.4822 + 1545SOL OW 4877 2.017 1.891 3.004 -0.3925 0.2603 0.3806 + 1545SOL HW1 4878 1.962 1.955 3.048 -0.5972 -0.1094 0.6660 + 1545SOL HW2 4879 1.979 1.882 2.916 0.2955 1.3405 -0.0340 + 1546SOL OW 4880 3.097 0.366 0.051 0.3352 0.4852 0.1630 + 1546SOL HW1 4881 3.143 0.308 -0.010 0.1647 0.1714 0.3312 + 1546SOL HW2 4882 3.133 0.453 0.033 -0.1105 0.4841 -0.7671 + 1547SOL OW 4883 2.792 2.436 1.219 -0.2070 0.3580 -0.4969 + 1547SOL HW1 4884 2.795 2.365 1.155 1.4224 0.1562 -0.2040 + 1547SOL HW2 4885 2.736 2.403 1.289 0.0332 -0.3943 -0.6542 + 1548SOL OW 4886 3.457 0.763 1.528 0.2006 0.3831 -0.6094 + 1548SOL HW1 4887 3.511 0.725 1.597 -1.3164 -0.9687 -0.1419 + 1548SOL HW2 4888 3.499 0.736 1.446 -0.8010 -2.2879 -0.2900 + 1549SOL OW 4889 2.278 1.033 0.062 0.4974 -0.0594 -0.4428 + 1549SOL HW1 4890 2.368 1.030 0.030 0.4136 1.0126 -0.7915 + 1549SOL HW2 4891 2.258 0.942 0.086 1.7733 -0.2499 -0.0622 + 1550SOL OW 4892 2.686 0.386 3.657 -0.5566 -0.3686 0.1322 + 1550SOL HW1 4893 2.698 0.472 3.698 -1.0435 -0.5106 0.5809 + 1550SOL HW2 4894 2.632 0.403 3.580 0.7279 -0.0354 -0.7105 + 1551SOL OW 4895 3.774 0.454 0.599 0.7547 0.2142 0.0208 + 1551SOL HW1 4896 3.702 0.392 0.613 0.7490 0.3920 0.7741 + 1551SOL HW2 4897 3.839 0.403 0.551 -1.0177 0.8310 -3.1489 + 1552SOL OW 4898 3.610 4.368 1.335 -0.1695 0.1177 -0.1272 + 1552SOL HW1 4899 3.614 4.282 1.295 -0.0043 -0.1525 0.4596 + 1552SOL HW2 4900 3.692 4.375 1.384 0.1399 0.8944 -0.7506 + 1553SOL OW 4901 2.416 1.520 2.062 -0.0171 0.3367 0.0997 + 1553SOL HW1 4902 2.435 1.459 1.991 -0.1336 -0.7942 1.0217 + 1553SOL HW2 4903 2.348 1.578 2.027 -0.4031 -0.4974 -0.5428 + 1554SOL OW 4904 1.436 0.836 2.768 0.0373 0.1387 0.6534 + 1554SOL HW1 4905 1.532 0.840 2.768 -0.0023 1.4973 -0.1992 + 1554SOL HW2 4906 1.414 0.804 2.681 -0.3362 1.9710 0.0561 + 1555SOL OW 4907 3.964 3.446 3.062 -0.0976 -0.4181 0.1941 + 1555SOL HW1 4908 3.889 3.434 3.120 -2.0164 -1.3938 -2.3788 + 1555SOL HW2 4909 4.038 3.409 3.110 -1.8398 -2.3189 1.5220 + 1556SOL OW 4910 2.296 4.013 1.881 0.0627 -0.0019 -0.4985 + 1556SOL HW1 4911 2.224 3.973 1.931 0.7384 1.4793 1.6956 + 1556SOL HW2 4912 2.373 3.961 1.905 0.6199 1.4897 1.0138 + 1557SOL OW 4913 2.716 4.211 2.558 0.5733 0.2317 -0.5028 + 1557SOL HW1 4914 2.706 4.233 2.465 -0.2002 1.1124 -0.2211 + 1557SOL HW2 4915 2.627 4.209 2.592 0.8129 -0.7305 0.0836 + 1558SOL OW 4916 1.416 0.740 2.479 -0.1491 -0.2350 -0.2046 + 1558SOL HW1 4917 1.376 0.658 2.450 -0.9396 0.0257 0.1325 + 1558SOL HW2 4918 1.492 0.751 2.421 -0.4089 -0.8698 -0.6785 + 1559SOL OW 4919 1.660 0.129 3.947 -0.8059 -0.2748 -0.2026 + 1559SOL HW1 4920 1.737 0.185 3.941 -0.7746 0.0114 2.4180 + 1559SOL HW2 4921 1.690 0.051 3.994 -1.7774 -0.7923 -0.4247 + 1560SOL OW 4922 2.137 1.492 2.816 0.0468 0.1668 -0.4794 + 1560SOL HW1 4923 2.044 1.473 2.818 -0.0216 0.5393 -0.0501 + 1560SOL HW2 4924 2.154 1.541 2.896 0.1881 1.9878 -1.5902 + 1561SOL OW 4925 1.872 3.967 3.222 -0.0881 0.0073 0.1609 + 1561SOL HW1 4926 1.931 4.027 3.176 0.4148 0.4839 1.4098 + 1561SOL HW2 4927 1.820 3.928 3.152 0.9970 0.3426 -0.8680 + 1562SOL OW 4928 3.344 4.058 1.212 0.0687 0.3192 0.4740 + 1562SOL HW1 4929 3.287 3.989 1.179 0.0334 1.0035 -0.9168 + 1562SOL HW2 4930 3.288 4.136 1.217 0.9969 1.1406 -1.4586 + 1563SOL OW 4931 3.688 1.823 2.272 -0.1114 0.3223 -0.1289 + 1563SOL HW1 4932 3.705 1.807 2.179 0.6179 0.1092 0.0443 + 1563SOL HW2 4933 3.615 1.886 2.272 1.9356 2.7659 -0.8839 + 1564SOL OW 4934 1.822 1.210 1.889 0.1282 -0.3887 -0.2771 + 1564SOL HW1 4935 1.910 1.236 1.915 -0.5415 0.8817 0.7712 + 1564SOL HW2 4936 1.826 1.204 1.794 1.0638 0.7373 -0.3178 + 1565SOL OW 4937 1.333 3.480 1.932 -0.4522 0.2263 -0.2601 + 1565SOL HW1 4938 1.422 3.470 1.966 -0.1850 -0.2915 -1.1157 + 1565SOL HW2 4939 1.337 3.560 1.879 -0.8826 1.0632 0.9247 + 1566SOL OW 4940 3.227 1.122 4.196 -0.2193 0.2384 -0.0891 + 1566SOL HW1 4941 3.146 1.107 4.148 1.1368 -0.6395 -2.1872 + 1566SOL HW2 4942 3.258 1.034 4.220 -1.1613 0.6970 2.9179 + 1567SOL OW 4943 2.712 1.426 2.987 -0.2474 -0.1541 0.3225 + 1567SOL HW1 4944 2.622 1.403 3.011 -0.9659 -0.8820 -2.7474 + 1567SOL HW2 4945 2.711 1.425 2.891 2.7518 1.0179 0.2412 + 1568SOL OW 4946 1.533 0.774 1.301 -0.5047 0.2033 0.5645 + 1568SOL HW1 4947 1.471 0.797 1.370 -1.1771 -1.5692 0.5719 + 1568SOL HW2 4948 1.604 0.729 1.347 0.1936 1.1379 0.3999 + 1569SOL OW 4949 1.942 0.398 2.803 -0.0003 0.2696 -0.1326 + 1569SOL HW1 4950 1.990 0.448 2.738 0.0670 0.8372 0.3523 + 1569SOL HW2 4951 2.005 0.383 2.874 0.3743 -1.6098 -0.8257 + 1570SOL OW 4952 2.158 0.234 3.989 0.2083 0.6993 -0.2152 + 1570SOL HW1 4953 2.252 0.246 3.998 0.0229 2.3343 -0.4505 + 1570SOL HW2 4954 2.121 0.272 4.069 -0.0961 -2.4328 1.2382 + 1571SOL OW 4955 2.449 4.157 2.146 0.1512 -0.2752 -0.3313 + 1571SOL HW1 4956 2.420 4.217 2.077 -1.2450 -0.4704 0.0751 + 1571SOL HW2 4957 2.472 4.077 2.099 0.6667 0.0963 -0.7239 + 1572SOL OW 4958 2.463 4.266 2.672 0.3080 -0.4416 -0.3736 + 1572SOL HW1 4959 2.420 4.279 2.587 1.2662 0.1420 -0.7775 + 1572SOL HW2 4960 2.404 4.209 2.721 -1.2216 0.8778 -0.6826 + 1573SOL OW 4961 2.961 1.621 1.846 -0.2902 -0.7354 0.3890 + 1573SOL HW1 4962 2.907 1.616 1.925 -1.2623 0.2426 -0.1972 + 1573SOL HW2 4963 2.909 1.576 1.779 -1.0310 1.3684 -0.5048 + 1574SOL OW 4964 0.222 0.265 2.719 0.1979 0.2719 0.2888 + 1574SOL HW1 4965 0.287 0.210 2.677 -2.6404 -3.1192 0.0565 + 1574SOL HW2 4966 0.154 0.277 2.653 -2.5237 -1.9483 2.5155 + 1575SOL OW 4967 2.214 0.832 1.531 0.0078 -0.3443 0.4360 + 1575SOL HW1 4968 2.187 0.902 1.472 -0.4402 -1.1787 -0.3592 + 1575SOL HW2 4969 2.187 0.862 1.618 1.2648 1.1869 0.3310 + 1576SOL OW 4970 0.723 1.119 2.102 -0.6689 -0.1563 0.7269 + 1576SOL HW1 4971 0.630 1.136 2.088 -0.1449 0.5650 -2.0916 + 1576SOL HW2 4972 0.759 1.203 2.132 -0.7277 -0.1449 0.7653 + 1577SOL OW 4973 2.664 1.841 3.479 -0.3053 -0.5947 -0.3410 + 1577SOL HW1 4974 2.703 1.910 3.425 -2.0335 0.4000 -0.3873 + 1577SOL HW2 4975 2.640 1.772 3.417 2.0459 -1.5529 -0.2099 + 1578SOL OW 4976 3.596 1.281 0.525 -0.1179 0.2752 -0.3991 + 1578SOL HW1 4977 3.563 1.350 0.582 0.2975 1.0264 -1.0602 + 1578SOL HW2 4978 3.526 1.215 0.524 -0.3816 0.5421 0.4744 + 1579SOL OW 4979 2.012 4.498 2.485 0.0250 -0.7543 0.0248 + 1579SOL HW1 4980 1.967 4.482 2.403 -1.5139 1.4761 0.3911 + 1579SOL HW2 4981 2.101 4.468 2.470 -1.3396 -4.4826 -0.9709 + 1580SOL OW 4982 2.916 1.126 3.023 0.0551 -0.2335 0.5574 + 1580SOL HW1 4983 2.891 1.179 3.098 -3.6372 1.0593 -1.4597 + 1580SOL HW2 4984 2.937 1.189 2.954 0.8259 -1.3925 -0.3141 + 1581SOL OW 4985 3.932 0.733 2.534 0.6519 0.1037 -0.6193 + 1581SOL HW1 4986 3.852 0.697 2.573 0.4882 -0.2147 -1.2428 + 1581SOL HW2 4987 4.002 0.700 2.590 0.3801 0.0176 -0.3263 + 1582SOL OW 4988 3.644 0.146 3.457 0.0938 0.3745 -0.2814 + 1582SOL HW1 4989 3.640 0.138 3.553 0.6201 1.0481 -0.1964 + 1582SOL HW2 4990 3.729 0.185 3.440 -0.6807 1.8350 -0.9142 + 1583SOL OW 4991 2.630 2.010 1.719 0.3663 0.0762 0.7827 + 1583SOL HW1 4992 2.553 2.035 1.667 -0.3895 -1.5673 1.0748 + 1583SOL HW2 4993 2.660 2.091 1.759 -0.8009 0.8529 0.0952 + 1584SOL OW 4994 2.997 1.889 2.922 0.5563 0.4017 -0.2111 + 1584SOL HW1 4995 2.930 1.957 2.924 1.9254 1.7716 1.4777 + 1584SOL HW2 4996 2.961 1.820 2.867 -1.3322 2.0268 -1.0524 + 1585SOL OW 4997 2.551 0.121 2.700 0.4324 0.0925 -0.2339 + 1585SOL HW1 4998 2.646 0.112 2.711 0.4277 -1.8508 -1.5235 + 1585SOL HW2 4999 2.535 0.098 2.608 -1.2866 0.4472 -0.0449 + 1586SOL OW 5000 1.751 2.391 4.220 0.0923 0.8472 -0.3822 + 1586SOL HW1 5001 1.822 2.380 4.157 0.6110 0.7908 0.2131 + 1586SOL HW2 5002 1.672 2.396 4.166 0.2284 -1.8580 -0.9391 + 1587SOL OW 5003 3.818 1.614 1.973 -0.2320 -0.5735 -0.6182 + 1587SOL HW1 5004 3.780 1.529 1.951 0.6837 -1.0482 -0.3752 + 1587SOL HW2 5005 3.907 1.594 2.002 -0.1974 0.4119 -0.0317 + 1588SOL OW 5006 3.280 0.254 2.894 0.1615 0.4019 -0.0138 + 1588SOL HW1 5007 3.340 0.212 2.956 0.6745 0.0493 -0.7398 + 1588SOL HW2 5008 3.227 0.313 2.948 -0.3014 -0.8859 0.9635 + 1589SOL OW 5009 2.153 4.406 3.347 0.4259 -0.2495 0.3732 + 1589SOL HW1 5010 2.092 4.423 3.275 0.3020 -1.3679 0.2029 + 1589SOL HW2 5011 2.240 4.412 3.307 0.3697 -0.4796 0.2179 + 1590SOL OW 5012 2.504 2.072 3.429 0.3888 0.3108 -0.4972 + 1590SOL HW1 5013 2.539 2.001 3.483 2.4841 0.6467 -1.3507 + 1590SOL HW2 5014 2.465 2.133 3.491 1.3312 -0.0968 0.5027 + 1591SOL OW 5015 2.869 1.261 1.759 -0.2040 0.1642 0.2787 + 1591SOL HW1 5016 2.932 1.237 1.690 0.3601 1.5759 0.2823 + 1591SOL HW2 5017 2.848 1.178 1.801 1.4206 -0.3874 0.0752 + 1592SOL OW 5018 1.967 0.068 3.922 -0.2252 0.8776 -0.2324 + 1592SOL HW1 5019 2.035 0.131 3.946 2.0065 -0.0823 -3.5181 + 1592SOL HW2 5020 2.003 -0.017 3.948 -1.7385 0.6489 1.1667 + 1593SOL OW 5021 2.338 1.566 2.621 -0.1531 0.4405 -0.6308 + 1593SOL HW1 5022 2.279 1.534 2.553 0.3084 -2.2214 0.1677 + 1593SOL HW2 5023 2.297 1.539 2.703 1.4758 -0.2523 -0.0249 + 1594SOL OW 5024 3.177 1.146 2.929 0.6582 0.0917 0.0468 + 1594SOL HW1 5025 3.152 1.237 2.946 -0.0488 0.0617 -0.7875 + 1594SOL HW2 5026 3.255 1.132 2.983 0.5255 1.0621 0.5032 + 1595SOL OW 5027 2.169 0.065 2.164 0.2495 0.0118 -0.3140 + 1595SOL HW1 5028 2.226 0.084 2.239 1.5954 0.6038 -1.4690 + 1595SOL HW2 5029 2.096 0.126 2.174 -0.2149 -0.7503 1.1820 + 1596SOL OW 5030 2.004 1.847 2.335 -0.1994 0.2926 0.2149 + 1596SOL HW1 5031 1.976 1.889 2.416 1.1236 0.5406 0.5485 + 1596SOL HW2 5032 2.004 1.918 2.270 1.3664 0.6837 0.6228 + 1597SOL OW 5033 2.979 1.093 4.070 0.0768 -0.2170 0.2011 + 1597SOL HW1 5034 3.031 1.140 4.005 0.4762 -1.5698 -0.4720 + 1597SOL HW2 5035 2.905 1.151 4.087 0.0117 0.2108 -1.4037 + 1598SOL OW 5036 2.353 1.833 4.500 0.1080 -0.1786 0.1858 + 1598SOL HW1 5037 2.429 1.789 4.461 -0.5351 -1.1950 0.0426 + 1598SOL HW2 5038 2.316 1.884 4.429 -0.4051 -1.1443 -0.2593 + 1599SOL OW 5039 3.920 0.100 3.072 0.0936 -0.1505 0.9090 + 1599SOL HW1 5040 3.862 0.173 3.049 -0.7086 -1.2567 -0.6272 + 1599SOL HW2 5041 3.912 0.093 3.168 0.9736 2.4137 1.1971 + 1600SOL OW 5042 2.548 4.233 4.530 0.2184 0.5400 -0.5387 + 1600SOL HW1 5043 2.486 4.183 4.476 -0.9652 -1.9534 2.8948 + 1600SOL HW2 5044 2.492 4.293 4.579 0.6996 -0.2710 1.0419 + 1601SOL OW 5045 4.023 4.276 3.688 0.4352 0.2353 0.0524 + 1601SOL HW1 5046 4.061 4.191 3.668 0.9838 1.0821 -2.6462 + 1601SOL HW2 5047 3.953 4.257 3.751 1.5277 -1.9965 0.6434 + 1602SOL OW 5048 0.030 0.334 2.498 -0.0666 -0.1894 0.7936 + 1602SOL HW1 5049 -0.030 0.296 2.433 0.0553 -0.2419 0.7125 + 1602SOL HW2 5050 -0.027 0.385 2.555 -0.2666 -0.6891 1.0446 + 1603SOL OW 5051 2.611 0.947 2.176 -0.4015 -0.1859 -0.4623 + 1603SOL HW1 5052 2.651 0.974 2.259 3.0942 0.8600 -2.3608 + 1603SOL HW2 5053 2.552 1.019 2.153 1.1233 1.1185 -0.4302 + 1604SOL OW 5054 1.224 3.132 1.977 -0.4717 0.6333 0.9662 + 1604SOL HW1 5055 1.284 3.087 1.917 -1.1367 1.7289 -0.5349 + 1604SOL HW2 5056 1.222 3.076 2.055 1.1102 -0.3335 0.3370 + 1605SOL OW 5057 2.117 1.487 3.339 0.3083 0.2191 -0.5759 + 1605SOL HW1 5058 2.105 1.563 3.282 -0.2094 0.3001 -0.3580 + 1605SOL HW2 5059 2.048 1.495 3.405 0.6248 -0.1162 -0.2016 + 1606SOL OW 5060 2.258 1.118 3.376 0.0527 0.1014 0.1811 + 1606SOL HW1 5061 2.218 1.172 3.308 0.5198 0.4315 0.1633 + 1606SOL HW2 5062 2.320 1.062 3.329 0.0052 -0.0235 0.2685 + 1607SOL OW 5063 4.382 4.087 3.772 0.4808 0.2399 0.2134 + 1607SOL HW1 5064 4.471 4.077 3.807 0.7834 0.5979 -0.4460 + 1607SOL HW2 5065 4.331 4.119 3.847 0.5660 -1.4090 1.0062 + 1608SOL OW 5066 1.095 3.625 2.423 0.1530 -0.6665 -0.3644 + 1608SOL HW1 5067 1.144 3.628 2.505 2.0396 -0.2013 -1.4729 + 1608SOL HW2 5068 1.091 3.532 2.401 0.2567 -0.7355 -0.0957 + 1609SOL OW 5069 2.369 0.222 3.124 -0.6584 0.6430 0.4901 + 1609SOL HW1 5070 2.434 0.292 3.129 0.2748 -0.2622 1.4177 + 1609SOL HW2 5071 2.409 0.157 3.066 0.8794 -1.5045 3.7788 + 1610SOL OW 5072 2.304 1.047 2.469 -0.2971 0.4107 0.3306 + 1610SOL HW1 5073 2.272 1.109 2.533 1.8860 0.4883 1.4062 + 1610SOL HW2 5074 2.342 1.101 2.399 1.7069 0.3395 1.3209 + 1611SOL OW 5075 2.576 2.466 3.631 -0.4943 0.1811 0.1119 + 1611SOL HW1 5076 2.540 2.380 3.653 1.2092 -0.3045 1.0713 + 1611SOL HW2 5077 2.588 2.510 3.716 0.4443 0.6175 -0.2384 + 1612SOL OW 5078 3.302 1.521 4.027 0.1044 0.1972 0.1162 + 1612SOL HW1 5079 3.371 1.510 3.962 -0.4022 2.3277 -0.8074 + 1612SOL HW2 5080 3.336 1.586 4.088 0.2016 -1.1080 1.4992 + 1613SOL OW 5081 2.835 1.156 0.218 0.2793 0.1917 0.3264 + 1613SOL HW1 5082 2.800 1.094 0.282 -1.7998 1.2623 0.2489 + 1613SOL HW2 5083 2.758 1.191 0.174 1.5540 1.3996 -0.9806 + 1614SOL OW 5084 3.457 1.618 1.479 0.2492 -0.1640 -0.1330 + 1614SOL HW1 5085 3.399 1.602 1.554 0.2856 0.7174 0.0951 + 1614SOL HW2 5086 3.544 1.599 1.512 -0.0115 -2.8155 -0.8693 + 1615SOL OW 5087 2.546 2.263 0.545 -0.5665 0.4126 -0.6755 + 1615SOL HW1 5088 2.590 2.210 0.612 1.6098 0.1251 -2.2604 + 1615SOL HW2 5089 2.457 2.229 0.541 -0.0936 -1.0028 0.5431 + 1616SOL OW 5090 2.223 0.363 1.399 0.1760 0.3718 -0.3636 + 1616SOL HW1 5091 2.130 0.348 1.385 0.2391 0.0870 -0.4797 + 1616SOL HW2 5092 2.233 0.371 1.494 0.2717 -1.1929 -0.2259 + 1617SOL OW 5093 2.007 4.558 3.182 -0.6177 -0.0904 0.1407 + 1617SOL HW1 5094 2.013 4.653 3.193 1.2284 -0.1775 0.1656 + 1617SOL HW2 5095 2.019 4.544 3.088 0.3471 -0.3507 0.2911 + 1618SOL OW 5096 2.496 1.484 4.498 0.1057 0.1942 0.1389 + 1618SOL HW1 5097 2.513 1.570 4.460 0.9632 0.3380 0.8281 + 1618SOL HW2 5098 2.407 1.462 4.469 -0.0172 1.1884 -0.2604 + 1619SOL OW 5099 3.089 0.228 3.713 -0.1003 0.0529 0.4509 + 1619SOL HW1 5100 3.038 0.151 3.736 -0.9463 -0.1162 -1.8050 + 1619SOL HW2 5101 3.035 0.302 3.742 -0.6172 -0.1676 0.0673 + 1620SOL OW 5102 1.103 0.992 1.522 0.0347 -0.7342 0.0679 + 1620SOL HW1 5103 1.013 0.969 1.545 -0.6152 1.5582 -0.0382 + 1620SOL HW2 5104 1.099 1.085 1.499 2.2300 -0.8785 -1.0418 + 1621SOL OW 5105 2.944 3.114 4.008 -0.2378 -0.1956 0.4296 + 1621SOL HW1 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2.094 3.247 -0.7467 -0.5532 -0.2672 + 1779SOL OW 5579 2.495 0.791 0.289 -0.6737 0.0939 0.2907 + 1779SOL HW1 5580 2.542 0.741 0.357 -1.9068 -1.6375 -0.0975 + 1779SOL HW2 5581 2.410 0.811 0.329 -0.5037 1.1775 0.1229 + 1780SOL OW 5582 2.976 4.527 3.724 -0.1125 0.2097 -0.3425 + 1780SOL HW1 5583 3.011 4.505 3.638 0.2811 0.4806 -0.2489 + 1780SOL HW2 5584 2.883 4.505 3.717 0.0337 -0.3411 -0.6416 + 1781SOL OW 5585 2.089 1.037 1.380 -0.1382 0.0894 -0.0094 + 1781SOL HW1 5586 2.005 1.004 1.412 -0.1814 -0.5839 -0.8001 + 1781SOL HW2 5587 2.098 1.123 1.421 0.1902 -1.0841 2.4724 + 1782SOL OW 5588 2.970 0.281 1.495 0.3839 0.1866 -0.0629 + 1782SOL HW1 5589 3.039 0.317 1.552 -1.6535 -0.1859 2.7560 + 1782SOL HW2 5590 2.890 0.289 1.547 -1.7059 0.4033 -3.1723 + 1783SOL OW 5591 4.035 1.758 0.488 -0.3070 0.0484 0.2701 + 1783SOL HW1 5592 4.075 1.706 0.557 0.1605 -0.3539 -0.2946 + 1783SOL HW2 5593 4.109 1.800 0.444 -0.3273 -1.9368 -1.7748 + 1784SOL OW 5594 2.557 0.520 0.964 -0.1607 -0.1663 0.3293 + 1784SOL HW1 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1.785 4.294 0.3951 0.3188 -0.1683 + 1908SOL HW1 5967 4.413 1.813 4.338 0.3022 -1.0822 0.6033 + 1908SOL HW2 5968 4.463 1.731 4.220 0.6132 -0.4552 0.2960 + 1909SOL OW 5969 2.447 3.622 2.763 -0.3582 -1.0807 -0.5070 + 1909SOL HW1 5970 2.468 3.694 2.822 1.2717 -1.8513 -0.1262 + 1909SOL HW2 5971 2.431 3.547 2.820 -0.8241 -1.3376 -0.9584 + 1910SOL OW 5972 2.893 3.687 1.738 0.1291 -0.8147 -0.0926 + 1910SOL HW1 5973 2.804 3.656 1.757 -0.3295 0.9284 0.7078 + 1910SOL HW2 5974 2.928 3.714 1.822 1.1763 -0.8657 -0.5071 + 1911SOL OW 5975 1.901 2.619 1.382 -0.0174 -0.5636 -0.4328 + 1911SOL HW1 5976 1.870 2.608 1.472 0.7099 -1.2549 -0.2585 + 1911SOL HW2 5977 1.959 2.696 1.387 1.1476 -1.4489 -0.0020 + 1912SOL OW 5978 3.181 2.379 3.676 -0.0149 0.7452 -0.4796 + 1912SOL HW1 5979 3.215 2.359 3.763 1.2881 -0.1072 -1.1708 + 1912SOL HW2 5980 3.086 2.390 3.689 -0.1473 -1.5267 0.6982 + 1913SOL OW 5981 2.330 3.299 4.548 -0.0222 -0.0964 -0.0556 + 1913SOL HW1 5982 2.246 3.333 4.579 -0.7780 -0.7841 -1.3069 + 1913SOL HW2 5983 2.331 3.319 4.455 1.2898 0.0579 -0.0189 + 1914SOL OW 5984 3.903 3.318 0.494 0.1374 0.2463 -0.4251 + 1914SOL HW1 5985 3.895 3.411 0.514 1.3071 0.2846 -0.0635 + 1914SOL HW2 5986 3.915 3.314 0.400 -1.4770 0.3486 -0.6415 + 1915SOL OW 5987 1.632 1.774 0.881 0.2190 -0.2159 0.0055 + 1915SOL HW1 5988 1.683 1.845 0.919 -0.4601 0.3567 -0.1319 + 1915SOL HW2 5989 1.684 1.695 0.897 1.0291 0.3256 0.0608 + 1916SOL OW 5990 2.062 1.508 0.245 -0.0812 -1.1332 -0.6327 + 1916SOL HW1 5991 2.154 1.487 0.263 -0.3700 -1.1359 0.9741 + 1916SOL HW2 5992 2.062 1.602 0.227 -0.0864 -0.5392 2.1354 + 1917SOL OW 5993 3.142 3.026 1.312 -0.2285 -0.2013 -0.0701 + 1917SOL HW1 5994 3.152 3.020 1.217 2.9854 3.9005 -0.1164 + 1917SOL HW2 5995 3.195 2.954 1.346 -2.7272 -2.7298 -1.3252 + 1918SOL OW 5996 4.180 3.280 0.398 -0.3291 0.4615 -0.4781 + 1918SOL HW1 5997 4.179 3.365 0.441 -1.9601 0.8172 -1.1568 + 1918SOL HW2 5998 4.114 3.288 0.329 -1.2499 -1.6946 0.1230 + 1919SOL OW 5999 2.681 3.509 1.069 -0.0040 0.2269 -0.3017 + 1919SOL HW1 6000 2.601 3.479 1.024 -0.0546 2.1737 -1.5776 + 1919SOL HW2 6001 2.694 3.446 1.139 -0.5484 -2.2921 -2.3949 + 1920SOL OW 6002 3.068 0.297 1.050 0.1206 0.1125 -0.2420 + 1920SOL HW1 6003 3.081 0.382 1.008 -0.9083 0.2852 -0.2265 + 1920SOL HW2 6004 3.057 0.236 0.978 1.6574 -0.1628 -0.2736 + 1921SOL OW 6005 1.498 3.587 4.516 -0.6119 0.4576 0.5995 + 1921SOL HW1 6006 1.482 3.585 4.611 0.1358 0.9522 0.7358 + 1921SOL HW2 6007 1.583 3.545 4.505 -0.7063 0.3861 0.1458 + 1922SOL OW 6008 2.198 3.511 0.538 -0.2010 -0.4308 0.7881 + 1922SOL HW1 6009 2.290 3.506 0.564 1.1178 -0.6840 -3.4271 + 1922SOL HW2 6010 2.168 3.420 0.536 0.7632 -0.7550 -1.7208 + 1923SOL OW 6011 2.205 2.950 4.444 0.7635 0.4612 0.3152 + 1923SOL HW1 6012 2.298 2.972 4.448 0.1396 2.9039 2.4882 + 1923SOL HW2 6013 2.187 2.909 4.529 -0.4964 1.4860 0.5465 + 1924SOL OW 6014 2.126 2.216 1.275 0.6997 0.9617 0.3797 + 1924SOL HW1 6015 2.188 2.243 1.342 -0.2966 -2.1409 2.6605 + 1924SOL HW2 6016 2.140 2.122 1.264 -0.6967 0.9786 -2.1567 + 1925SOL OW 6017 2.548 2.627 0.656 0.2213 0.0284 -0.1975 + 1925SOL HW1 6018 2.477 2.681 0.691 1.8005 1.1455 1.3598 + 1925SOL HW2 6019 2.591 2.590 0.733 0.9895 -1.0917 -1.1381 + 1926SOL OW 6020 2.208 3.602 0.198 -0.2023 -0.2609 -0.1560 + 1926SOL HW1 6021 2.170 3.580 0.283 -1.5892 -0.7476 -0.8903 + 1926SOL HW2 6022 2.297 3.568 0.202 0.5471 1.7381 1.9598 + 1927SOL OW 6023 3.603 2.506 1.475 0.3025 0.3916 0.7614 + 1927SOL HW1 6024 3.689 2.549 1.472 0.7926 -0.6181 0.0348 + 1927SOL HW2 6025 3.609 2.446 1.549 0.9722 -1.1907 -0.5374 + 1928SOL OW 6026 2.692 3.431 0.778 -0.6622 0.2896 -0.3009 + 1928SOL HW1 6027 2.766 3.445 0.719 -0.1382 0.6692 0.4490 + 1928SOL HW2 6028 2.726 3.452 0.865 -0.8969 -2.0321 0.3835 + 1929SOL OW 6029 2.120 2.179 0.268 -0.0274 -0.2350 0.2761 + 1929SOL HW1 6030 2.207 2.140 0.253 0.9770 0.6447 3.5320 + 1929SOL HW2 6031 2.072 2.112 0.316 -0.2172 0.3476 0.9019 + 1930SOL OW 6032 3.654 3.835 0.535 -0.7184 0.7599 0.1508 + 1930SOL HW1 6033 3.590 3.896 0.498 -1.6596 -0.4716 -0.2914 + 1930SOL HW2 6034 3.722 3.829 0.468 -2.1328 -1.0178 -1.1557 + 1931SOL OW 6035 3.147 2.274 4.220 0.5469 -0.1156 -0.0267 + 1931SOL HW1 6036 3.155 2.343 4.285 -1.1639 0.6451 -0.6004 + 1931SOL HW2 6037 3.129 2.320 4.137 0.3893 -1.1778 -0.5969 + 1932SOL OW 6038 2.791 4.443 1.785 0.0701 0.1949 -0.1916 + 1932SOL HW1 6039 2.704 4.419 1.819 0.2842 0.9096 0.9012 + 1932SOL HW2 6040 2.852 4.399 1.843 0.4513 2.1979 0.9652 + 1933SOL OW 6041 3.806 3.168 1.615 -0.0879 -0.0447 0.1936 + 1933SOL HW1 6042 3.722 3.169 1.659 0.5108 1.1933 1.3439 + 1933SOL HW2 6043 3.785 3.145 1.524 -1.6798 0.3901 0.4350 + 1934SOL OW 6044 2.568 3.321 0.103 0.0702 -0.1112 0.4811 + 1934SOL HW1 6045 2.570 3.393 0.166 0.6745 0.3202 -0.0235 + 1934SOL HW2 6046 2.477 3.320 0.071 0.1533 0.6891 0.2007 + 1935SOL OW 6047 4.347 3.993 0.482 -0.3972 0.2157 -0.1207 + 1935SOL HW1 6048 4.290 3.969 0.555 0.0223 -2.1850 -0.5512 + 1935SOL HW2 6049 4.433 4.007 0.522 -0.4546 0.1652 0.0199 + 1936SOL OW 6050 3.886 4.324 4.332 0.3077 -0.3064 0.6937 + 1936SOL HW1 6051 3.943 4.332 4.256 -0.5205 -0.2971 0.0705 + 1936SOL HW2 6052 3.800 4.300 4.296 -0.8046 2.4401 1.3564 + 1937SOL OW 6053 2.046 2.792 0.743 0.8402 0.0134 0.1470 + 1937SOL HW1 6054 1.985 2.776 0.815 -1.8167 0.1203 -2.0440 + 1937SOL HW2 6055 2.089 2.707 0.729 -1.4709 -1.0590 -0.6960 + 1938SOL OW 6056 2.257 0.379 2.290 0.3525 -0.1089 -0.1612 + 1938SOL HW1 6057 2.348 0.364 2.318 0.5657 1.5140 0.0352 + 1938SOL HW2 6058 2.205 0.328 2.353 1.0193 0.5749 0.9696 + 1939SOL OW 6059 2.282 1.883 2.968 -0.6098 0.1986 -0.3510 + 1939SOL HW1 6060 2.186 1.882 2.975 -0.8171 2.3170 -2.2080 + 1939SOL HW2 6061 2.300 1.945 2.898 2.2075 0.8643 0.8859 + 1940SOL OW 6062 3.355 2.244 0.680 -0.3712 0.5947 -0.0473 + 1940SOL HW1 6063 3.339 2.269 0.589 -1.7653 -0.0863 -0.0016 + 1940SOL HW2 6064 3.450 2.254 0.691 0.1887 -1.5765 -2.2925 + 1941SOL OW 6065 4.050 3.321 0.908 0.1658 0.2366 -0.1809 + 1941SOL HW1 6066 4.065 3.359 0.994 1.5923 0.2557 -0.4249 + 1941SOL HW2 6067 4.041 3.227 0.924 -1.8363 0.4691 0.2373 + 1942SOL OW 6068 1.776 3.703 1.288 0.1547 -0.4968 -0.2212 + 1942SOL HW1 6069 1.799 3.641 1.218 0.1923 -0.5615 -0.1521 + 1942SOL HW2 6070 1.844 3.689 1.355 -0.5352 -1.2581 0.3397 + 1943SOL OW 6071 2.873 3.037 0.758 -0.3762 0.3845 -0.2172 + 1943SOL HW1 6072 2.907 2.952 0.730 -0.3061 0.1515 0.5636 + 1943SOL HW2 6073 2.797 3.052 0.703 0.3879 0.4300 -1.2766 + 1944SOL OW 6074 2.318 3.175 1.291 0.4665 0.3828 -0.6347 + 1944SOL HW1 6075 2.266 3.252 1.314 0.5732 0.3310 -0.2126 + 1944SOL HW2 6076 2.396 3.211 1.249 1.2920 0.5985 1.0472 + 1945SOL OW 6077 3.207 3.736 4.157 -0.6341 -0.7943 0.3002 + 1945SOL HW1 6078 3.246 3.761 4.074 0.6502 -0.6569 0.9380 + 1945SOL HW2 6079 3.153 3.812 4.182 -0.1318 -0.3792 0.1357 + 1946SOL OW 6080 3.078 4.329 2.253 -0.3802 0.2107 -0.2989 + 1946SOL HW1 6081 3.153 4.280 2.218 0.7651 1.1922 0.7431 + 1946SOL HW2 6082 3.069 4.297 2.343 -1.0964 0.2433 -0.3588 + 1947SOL OW 6083 4.443 2.783 1.263 -0.6072 -0.0135 -0.1437 + 1947SOL HW1 6084 4.360 2.824 1.287 1.1497 1.6563 3.5089 + 1947SOL HW2 6085 4.510 2.839 1.303 2.2474 -2.1357 -1.7354 + 1948SOL OW 6086 2.841 1.479 0.825 0.2441 0.0148 -0.1098 + 1948SOL HW1 6087 2.808 1.540 0.758 0.8472 0.6316 0.1477 + 1948SOL HW2 6088 2.922 1.520 0.856 -0.5148 0.1813 1.6546 + 1949SOL OW 6089 3.480 2.965 4.148 -0.1727 0.3427 0.2192 + 1949SOL HW1 6090 3.575 2.974 4.154 -0.1771 0.0622 0.7325 + 1949SOL HW2 6091 3.458 3.001 4.062 0.4598 -0.1641 -0.1578 + 1950SOL OW 6092 3.028 3.344 1.022 -0.0030 0.1973 0.1563 + 1950SOL HW1 6093 3.105 3.332 1.078 0.3746 -0.9209 -0.6014 + 1950SOL HW2 6094 2.992 3.256 1.010 -0.8191 0.5865 -0.3190 + 1951SOL OW 6095 3.067 2.435 4.467 0.2404 0.1130 -0.1855 + 1951SOL HW1 6096 2.983 2.478 4.483 0.1796 -0.6769 1.6211 + 1951SOL HW2 6097 3.047 2.341 4.468 0.5796 -0.0390 -2.9832 + 1952SOL OW 6098 3.590 3.462 1.424 0.2949 0.0226 -0.8413 + 1952SOL HW1 6099 3.506 3.450 1.470 1.5734 2.6027 2.2991 + 1952SOL HW2 6100 3.600 3.556 1.416 2.9753 -0.2629 -1.1042 + 1953SOL OW 6101 2.110 3.734 1.210 -0.2552 0.0954 0.3909 + 1953SOL HW1 6102 2.107 3.707 1.302 -0.2591 0.3695 0.4725 + 1953SOL HW2 6103 2.187 3.790 1.204 1.0898 -1.8070 -0.3041 + 1954SOL OW 6104 3.694 2.607 2.389 0.0465 -0.4239 0.3700 + 1954SOL HW1 6105 3.681 2.646 2.303 1.1826 0.7440 0.7148 + 1954SOL HW2 6106 3.784 2.573 2.386 -0.2765 -1.3245 0.7324 + 1955SOL OW 6107 3.704 3.476 1.693 0.4592 -0.4167 0.6766 + 1955SOL HW1 6108 3.737 3.430 1.616 2.2858 2.0304 -0.0591 + 1955SOL HW2 6109 3.637 3.418 1.729 0.2063 -1.9986 -2.2388 + 1956SOL OW 6110 3.119 1.327 4.410 -0.4062 0.3950 0.2010 + 1956SOL HW1 6111 3.052 1.342 4.343 0.3409 -1.0983 -0.9154 + 1956SOL HW2 6112 3.180 1.266 4.369 -0.6052 -1.5666 2.6897 + 1957SOL OW 6113 1.874 2.703 4.440 -0.2197 -0.2071 -0.0102 + 1957SOL HW1 6114 1.925 2.653 4.377 1.1549 0.4842 0.5261 + 1957SOL HW2 6115 1.860 2.642 4.513 1.0953 0.0547 0.4658 + 1958SOL OW 6116 2.997 3.441 1.784 -0.3524 0.2899 0.5714 + 1958SOL HW1 6117 2.955 3.524 1.763 -1.1406 -0.2835 -0.1978 + 1958SOL HW2 6118 2.985 3.388 1.705 0.0890 -0.5755 1.0751 + 1959SOL OW 6119 2.063 3.356 0.047 0.0956 0.4681 0.0026 + 1959SOL HW1 6120 2.057 3.441 0.091 0.8046 0.6609 -0.2769 + 1959SOL HW2 6121 1.975 3.320 0.055 0.0514 0.7801 1.0194 + 1960SOL OW 6122 2.751 3.253 1.305 0.7006 0.1644 -0.7139 + 1960SOL HW1 6123 2.829 3.227 1.354 2.3237 0.9540 -2.7640 + 1960SOL HW2 6124 2.733 3.179 1.247 1.2929 0.8369 -1.7929 + 1961SOL OW 6125 2.729 2.310 1.485 -0.0536 0.3689 0.2180 + 1961SOL HW1 6126 2.702 2.221 1.466 0.9037 -0.5164 2.8578 + 1961SOL HW2 6127 2.797 2.301 1.551 0.1232 3.0519 0.4531 + 1962SOL OW 6128 0.511 2.490 0.279 -0.5301 -0.4326 -0.1142 + 1962SOL HW1 6129 0.548 2.578 0.270 -1.6772 -0.1315 -2.2379 + 1962SOL HW2 6130 0.537 2.445 0.198 0.9097 -2.3997 1.3914 + 1963SOL OW 6131 2.515 3.440 1.540 0.1180 -0.3927 -0.1558 + 1963SOL HW1 6132 2.481 3.458 1.628 -1.0883 -2.7003 -0.1198 + 1963SOL HW2 6133 2.489 3.516 1.488 -0.1594 0.4548 1.2057 + 1964SOL OW 6134 2.750 2.988 0.515 0.4088 -0.1167 -0.3192 + 1964SOL HW1 6135 2.796 3.062 0.475 0.0836 0.2597 -0.0057 + 1964SOL HW2 6136 2.682 2.965 0.452 -1.3092 1.6869 0.8279 + 1965SOL OW 6137 2.880 3.159 1.656 -0.0129 -0.0746 -0.2027 + 1965SOL HW1 6138 2.950 3.178 1.594 -0.0402 -0.8757 -0.4802 + 1965SOL HW2 6139 2.923 3.162 1.742 0.1899 0.2478 -0.3155 + 1966SOL OW 6140 2.362 3.506 1.127 -0.1273 -0.2130 0.4520 + 1966SOL HW1 6141 2.304 3.490 1.201 -0.0386 1.1422 0.8354 + 1966SOL HW2 6142 2.386 3.419 1.095 -1.5621 -0.7880 0.9181 + 1967SOL OW 6143 3.577 3.208 1.745 -0.0408 -0.0148 0.1962 + 1967SOL HW1 6144 3.492 3.210 1.701 0.4943 1.2745 -0.7972 + 1967SOL HW2 6145 3.555 3.196 1.838 -1.3559 1.3343 0.0769 + 1968SOL OW 6146 3.524 0.682 1.201 0.0229 0.3683 -0.6291 + 1968SOL HW1 6147 3.465 0.611 1.179 0.3213 0.0646 -0.4649 + 1968SOL HW2 6148 3.558 0.713 1.117 -0.1152 0.3196 -0.7017 + 1969SOL OW 6149 2.666 3.592 1.844 -0.6590 -0.6602 0.5298 + 1969SOL HW1 6150 2.682 3.557 1.932 -3.4172 -1.2911 0.8306 + 1969SOL HW2 6151 2.579 3.559 1.821 -0.9190 1.3523 -1.5106 + 1970SOL OW 6152 2.483 2.962 0.741 -0.4142 0.3589 -0.0090 + 1970SOL HW1 6153 2.408 2.993 0.691 -1.4168 0.8571 1.7680 + 1970SOL HW2 6154 2.559 2.996 0.693 -1.2839 -0.3437 -1.9452 + 1971SOL OW 6155 3.925 2.794 0.950 -0.0851 -0.3857 0.4247 + 1971SOL HW1 6156 3.848 2.741 0.932 -0.8209 0.7465 0.1814 + 1971SOL HW2 6157 3.993 2.758 0.892 -1.0454 0.0287 -0.9830 + 1972SOL OW 6158 3.142 2.062 3.787 -0.4534 -0.0274 -0.5687 + 1972SOL HW1 6159 3.186 2.037 3.869 0.5359 -0.1338 -1.1346 + 1972SOL HW2 6160 3.169 1.995 3.724 -0.8827 0.2969 -1.1009 + 1973SOL OW 6161 3.954 3.080 1.005 0.1345 0.6098 0.4503 + 1973SOL HW1 6162 3.894 3.060 0.933 1.1662 -0.1560 -0.2201 + 1973SOL HW2 6163 4.009 3.002 1.012 0.8887 1.2051 1.2147 + 1974SOL OW 6164 3.931 1.398 1.045 -0.0809 0.2045 0.6807 + 1974SOL HW1 6165 3.908 1.342 1.118 -0.0464 0.0023 0.5382 + 1974SOL HW2 6166 3.980 1.340 0.985 -1.6317 -0.0866 -0.3313 + 1975SOL OW 6167 3.688 1.787 0.792 -0.0875 -1.2247 0.1634 + 1975SOL HW1 6168 3.734 1.841 0.728 -0.7229 1.0186 1.5302 + 1975SOL HW2 6169 3.729 1.809 0.876 -1.2905 -1.8111 0.9218 + 1976SOL OW 6170 2.156 4.506 4.102 -0.0256 -0.6197 0.2360 + 1976SOL HW1 6171 2.189 4.594 4.121 1.3974 -0.8179 -1.2849 + 1976SOL HW2 6172 2.231 4.458 4.068 -0.9790 -2.2064 0.3076 + 1977SOL OW 6173 3.152 4.269 1.201 -0.2749 -0.7615 -0.3594 + 1977SOL HW1 6174 3.144 4.282 1.296 -0.4698 0.3981 -0.5316 + 1977SOL HW2 6175 3.181 4.354 1.168 1.8312 -1.7254 -1.0915 + 1978SOL OW 6176 1.820 3.786 2.052 0.4604 -0.1400 0.3737 + 1978SOL HW1 6177 1.831 3.710 1.995 0.2572 0.7536 -0.8690 + 1978SOL HW2 6178 1.732 3.776 2.088 0.0867 -0.0235 -0.4966 + 1979SOL OW 6179 3.602 2.424 3.653 0.2364 0.0720 0.3066 + 1979SOL HW1 6180 3.565 2.336 3.658 1.3291 -0.4695 -1.0453 + 1979SOL HW2 6181 3.550 2.475 3.715 -1.9067 -0.9707 -0.6010 + 1980SOL OW 6182 4.266 3.638 0.695 -0.0292 -0.5342 0.2733 + 1980SOL HW1 6183 4.332 3.701 0.724 1.2621 -3.2161 3.5221 + 1980SOL HW2 6184 4.195 3.646 0.759 -0.2118 -1.7722 0.2472 + 1981SOL OW 6185 2.282 3.272 0.803 -0.1050 0.2099 0.2150 + 1981SOL HW1 6186 2.249 3.182 0.801 0.3809 0.0176 0.8324 + 1981SOL HW2 6187 2.208 3.324 0.835 -0.5086 0.0923 -0.4991 + 1982SOL OW 6188 2.010 3.040 0.389 -0.0622 -0.0368 0.2204 + 1982SOL HW1 6189 2.038 3.111 0.331 1.2283 -0.3556 0.4188 + 1982SOL HW2 6190 1.928 3.008 0.352 1.1008 -0.7256 -1.8680 + 1983SOL OW 6191 2.169 3.396 1.304 0.4385 0.1225 0.1204 + 1983SOL HW1 6192 2.170 3.478 1.353 1.3181 0.0156 0.2916 + 1983SOL HW2 6193 2.077 3.381 1.283 0.5174 2.4715 -2.1464 + 1984SOL OW 6194 4.022 2.404 0.606 0.3716 0.2263 -0.5106 + 1984SOL HW1 6195 4.036 2.488 0.650 -1.3351 0.9781 -1.3435 + 1984SOL HW2 6196 3.927 2.394 0.603 0.5241 -0.9436 -1.8814 + 1985SOL OW 6197 1.055 0.233 1.122 0.1372 0.3538 -0.0534 + 1985SOL HW1 6198 1.074 0.227 1.028 -0.2432 2.7009 -0.3199 + 1985SOL HW2 6199 1.141 0.230 1.164 0.1689 -3.4606 -0.2408 + 1986SOL OW 6200 3.705 2.647 1.000 0.0090 -0.0289 0.2560 + 1986SOL HW1 6201 3.693 2.600 1.082 0.0359 1.5113 1.1450 + 1986SOL HW2 6202 3.616 2.664 0.969 -0.0640 2.0466 1.5100 + 1987SOL OW 6203 2.196 2.840 0.490 -0.8665 -0.3170 0.2949 + 1987SOL HW1 6204 2.166 2.828 0.580 -1.2223 0.1613 0.2385 + 1987SOL HW2 6205 2.155 2.921 0.461 0.6697 0.4717 0.2896 + 1988SOL OW 6206 3.214 3.434 1.410 -0.0149 0.0103 -0.4558 + 1988SOL HW1 6207 3.249 3.382 1.338 2.5200 -0.5644 1.1463 + 1988SOL HW2 6208 3.199 3.521 1.371 2.6460 0.1031 -1.3907 + 1989SOL OW 6209 3.149 2.727 1.250 0.6417 0.0970 0.7038 + 1989SOL HW1 6210 3.126 2.695 1.162 -0.6050 -0.2553 1.1435 + 1989SOL HW2 6211 3.243 2.741 1.246 0.7085 -0.5621 -0.4923 + 1990SOL OW 6212 3.383 1.523 0.593 0.1633 0.2844 0.1905 + 1990SOL HW1 6213 3.321 1.596 0.581 -0.5134 0.0544 2.0997 + 1990SOL HW2 6214 3.385 1.510 0.688 0.5004 -2.0059 -0.1181 + 1991SOL OW 6215 1.864 4.258 0.907 -0.2892 0.3090 0.0782 + 1991SOL HW1 6216 1.941 4.274 0.851 -0.7618 -0.5812 -0.8551 + 1991SOL HW2 6217 1.825 4.178 0.871 -2.3884 1.4479 -0.2543 + 1992SOL OW 6218 3.358 3.476 0.180 0.5954 0.2593 0.0586 + 1992SOL HW1 6219 3.366 3.400 0.122 1.3490 -0.5869 1.2347 + 1992SOL HW2 6220 3.351 3.438 0.268 -0.7104 1.5138 0.5094 + 1993SOL OW 6221 3.662 2.228 3.982 -0.6571 0.4595 0.6566 + 1993SOL HW1 6222 3.643 2.194 3.894 1.1235 1.1161 -0.0242 + 1993SOL HW2 6223 3.586 2.280 4.005 -1.5816 -0.5486 -0.0756 + 1994SOL OW 6224 3.187 1.919 3.536 -0.2620 -0.7725 0.6706 + 1994SOL HW1 6225 3.270 1.954 3.504 -0.7446 -1.0726 -0.9365 + 1994SOL HW2 6226 3.183 1.830 3.501 -1.3117 -0.7147 0.6408 + 1995SOL OW 6227 0.272 1.117 1.241 -0.6437 -0.2436 -0.3405 + 1995SOL HW1 6228 0.241 1.026 1.243 -0.4632 -0.3134 -0.6651 + 1995SOL HW2 6229 0.269 1.146 1.332 -0.0012 -0.8120 -0.1376 + 1996SOL OW 6230 2.144 2.838 0.129 0.1229 -0.6586 -0.4939 + 1996SOL HW1 6231 2.179 2.749 0.140 0.8699 -0.5140 -1.6655 + 1996SOL HW2 6232 2.197 2.892 0.187 1.7221 -0.4713 -2.1180 + 1997SOL OW 6233 2.379 3.146 0.513 -0.2377 0.0736 -0.0330 + 1997SOL HW1 6234 2.466 3.181 0.498 -0.9506 0.8051 -2.8634 + 1997SOL HW2 6235 2.331 3.218 0.554 -0.2778 0.6604 -1.0956 + 1998SOL OW 6236 2.844 3.433 2.672 -0.5838 0.1035 -0.4693 + 1998SOL HW1 6237 2.785 3.373 2.626 1.3716 -0.3045 -2.4883 + 1998SOL HW2 6238 2.928 3.423 2.628 0.3629 2.6302 0.6866 + 1999SOL OW 6239 3.994 4.364 2.039 0.0640 0.5714 0.0043 + 1999SOL HW1 6240 4.018 4.315 2.118 2.4378 2.2595 0.3836 + 1999SOL HW2 6241 3.922 4.420 2.066 -1.1478 -1.0367 0.1612 + 2000SOL OW 6242 3.406 2.647 3.127 0.2987 0.4171 -0.2707 + 2000SOL HW1 6243 3.338 2.605 3.075 0.6150 -0.4845 0.0359 + 2000SOL HW2 6244 3.473 2.672 3.063 0.4168 -0.1552 -0.3685 + 2001SOL OW 6245 2.023 2.883 2.556 0.2550 -0.2359 0.2651 + 2001SOL HW1 6246 2.115 2.879 2.532 -0.0972 0.2123 -1.2140 + 2001SOL HW2 6247 1.991 2.964 2.517 -0.4451 0.3308 1.9634 + 2002SOL OW 6248 3.438 2.695 3.859 0.0797 0.1837 0.1271 + 2002SOL HW1 6249 3.363 2.737 3.900 -1.2835 -0.5840 -1.5521 + 2002SOL HW2 6250 3.405 2.660 3.776 2.0105 -1.1487 -0.1238 + 2003SOL OW 6251 3.110 2.669 4.133 -0.0268 0.8234 0.2927 + 2003SOL HW1 6252 3.103 2.737 4.200 -0.2691 -0.0611 1.1741 + 2003SOL HW2 6253 3.151 2.713 4.058 -0.5785 2.0483 0.6927 + 2004SOL OW 6254 1.525 2.637 3.153 0.0753 0.5662 -0.0752 + 2004SOL HW1 6255 1.519 2.719 3.105 0.7625 -0.0138 -1.1875 + 2004SOL HW2 6256 1.516 2.662 3.245 -2.4862 1.5525 -0.5611 + 2005SOL OW 6257 3.079 3.396 2.326 -0.4373 0.4195 -0.7935 + 2005SOL HW1 6258 3.089 3.477 2.276 -0.2683 -0.8985 -2.9581 + 2005SOL HW2 6259 3.004 3.352 2.287 1.5125 -2.0572 -1.9330 + 2006SOL OW 6260 1.481 2.113 3.979 -0.3215 0.1999 -0.5381 + 2006SOL HW1 6261 1.411 2.177 3.962 1.6289 2.3866 -0.6747 + 2006SOL HW2 6262 1.557 2.167 3.999 1.6504 -2.1246 -1.6172 + 2007SOL OW 6263 2.868 2.854 2.799 0.0514 -0.1603 0.1998 + 2007SOL HW1 6264 2.928 2.784 2.774 -0.3913 -0.5181 0.1289 + 2007SOL HW2 6265 2.852 2.840 2.892 -0.2023 -0.2835 0.1394 + 2008SOL OW 6266 1.038 3.993 1.671 -0.1678 0.0521 0.5339 + 2008SOL HW1 6267 0.944 3.988 1.657 0.2237 0.0737 -2.4105 + 2008SOL HW2 6268 1.061 4.084 1.653 0.4654 -0.0243 0.9161 + 2009SOL OW 6269 3.786 3.027 3.600 -0.4591 0.3165 0.4859 + 2009SOL HW1 6270 3.745 2.964 3.659 -1.4423 0.0699 -0.4391 + 2009SOL HW2 6271 3.788 2.982 3.515 -4.7538 2.9079 -1.1391 + 2010SOL OW 6272 1.419 4.178 3.003 -0.1907 -0.3910 -0.1156 + 2010SOL HW1 6273 1.384 4.132 2.928 -2.5495 0.0826 0.6573 + 2010SOL HW2 6274 1.441 4.109 3.066 1.4354 -0.7609 -1.0625 + 2011SOL OW 6275 2.092 3.174 4.128 0.6480 -0.6773 0.2768 + 2011SOL HW1 6276 2.043 3.168 4.210 1.2146 -0.9196 0.6021 + 2011SOL HW2 6277 2.149 3.097 4.128 0.2813 -0.9539 -0.5919 + 2012SOL OW 6278 2.216 3.000 1.083 -0.0172 -0.2294 0.0758 + 2012SOL HW1 6279 2.267 3.074 1.114 -1.1855 0.8996 -0.6321 + 2012SOL HW2 6280 2.151 2.985 1.152 -0.6168 0.2644 -0.3732 + 2013SOL OW 6281 3.154 2.167 2.760 -0.7663 0.0516 -0.6407 + 2013SOL HW1 6282 3.092 2.129 2.823 -0.9991 -2.4355 -2.2958 + 2013SOL HW2 6283 3.098 2.215 2.698 -0.7976 0.0840 -0.5872 + 2014SOL OW 6284 3.778 3.432 3.271 0.0641 -0.1175 -0.5843 + 2014SOL HW1 6285 3.771 3.383 3.353 -0.4943 2.2349 0.8376 + 2014SOL HW2 6286 3.699 3.410 3.222 -0.0945 -0.7600 -0.0431 + 2015SOL OW 6287 4.030 2.379 3.755 0.1070 -0.1090 -0.2534 + 2015SOL HW1 6288 3.974 2.345 3.685 -1.0391 0.0298 0.5816 + 2015SOL HW2 6289 4.070 2.302 3.794 -1.8432 -0.4744 1.0968 + 2016SOL OW 6290 3.240 1.453 2.637 -0.2570 -0.2600 0.1790 + 2016SOL HW1 6291 3.187 1.435 2.560 -1.0182 -0.6772 0.7939 + 2016SOL HW2 6292 3.204 1.534 2.672 -0.0433 -0.1781 0.2069 + 2017SOL OW 6293 3.239 3.146 2.938 -0.0197 -0.4170 0.6284 + 2017SOL HW1 6294 3.253 3.056 2.969 -1.0021 -0.6999 0.2778 + 2017SOL HW2 6295 3.144 3.152 2.925 -0.0375 0.8593 1.2182 + 2018SOL OW 6296 1.654 3.180 2.988 0.2862 -0.2028 -0.6839 + 2018SOL HW1 6297 1.606 3.257 2.957 -1.5526 -0.2099 1.9464 + 2018SOL HW2 6298 1.728 3.216 3.037 -0.1194 -0.1029 -0.1383 + 2019SOL OW 6299 3.181 3.147 2.254 0.0580 0.4328 0.9907 + 2019SOL HW1 6300 3.269 3.147 2.292 0.8689 -0.0580 -0.8143 + 2019SOL HW2 6301 3.158 3.240 2.249 -0.0300 0.5104 2.5634 + 2020SOL OW 6302 2.171 4.288 0.082 0.0056 0.6708 0.0531 + 2020SOL HW1 6303 2.081 4.270 0.055 -0.2659 0.7300 0.8809 + 2020SOL HW2 6304 2.190 4.374 0.045 0.2890 -0.0515 -1.4812 + 2021SOL OW 6305 0.108 2.567 1.712 0.6957 0.4157 0.1893 + 2021SOL HW1 6306 0.133 2.510 1.640 3.0455 0.4967 0.9223 + 2021SOL HW2 6307 0.118 2.656 1.678 0.6918 0.4390 0.2477 + 2022SOL OW 6308 3.776 3.730 3.435 0.5835 -0.2452 -0.0091 + 2022SOL HW1 6309 3.705 3.767 3.382 1.2220 -0.5380 -1.0813 + 2022SOL HW2 6310 3.856 3.757 3.389 1.1169 -1.2478 0.3320 + 2023SOL OW 6311 2.825 2.084 2.662 0.2240 0.3994 0.1676 + 2023SOL HW1 6312 2.899 2.026 2.640 0.4560 1.1875 -1.1469 + 2023SOL HW2 6313 2.767 2.029 2.714 1.4657 -0.4037 0.7422 + 2024SOL OW 6314 3.815 3.465 3.863 0.0380 -0.5703 -0.2567 + 2024SOL HW1 6315 3.872 3.400 3.904 -1.5460 -0.4979 2.2015 + 2024SOL HW2 6316 3.867 3.502 3.792 2.2485 -2.0098 0.5607 + 2025SOL OW 6317 2.985 4.164 2.622 0.1224 0.2256 -0.0462 + 2025SOL HW1 6318 3.020 4.253 2.616 -1.4324 1.2375 3.9437 + 2025SOL HW2 6319 2.893 4.173 2.594 -0.3468 0.1449 1.4272 + 2026SOL OW 6320 3.489 2.924 3.003 -0.0374 0.0010 -0.1064 + 2026SOL HW1 6321 3.411 2.902 2.952 -0.1790 -1.7495 0.8344 + 2026SOL HW2 6322 3.548 2.850 2.989 0.4465 0.1276 1.2370 + 2027SOL OW 6323 2.607 2.575 3.883 -0.4443 0.2219 -0.1129 + 2027SOL HW1 6324 2.557 2.645 3.926 -0.2063 1.2071 -1.3982 + 2027SOL HW2 6325 2.603 2.501 3.944 -1.2777 1.1366 0.9599 + 2028SOL OW 6326 2.922 2.081 3.563 -0.2074 0.0066 -0.4019 + 2028SOL HW1 6327 2.886 2.151 3.617 0.8241 0.4869 -0.3274 + 2028SOL HW2 6328 3.017 2.092 3.570 -0.0594 0.0970 -2.3414 + 2029SOL OW 6329 1.738 4.269 2.894 -0.0891 0.5328 0.1461 + 2029SOL HW1 6330 1.730 4.314 2.977 -1.2470 0.0911 0.2798 + 2029SOL HW2 6331 1.756 4.338 2.830 -2.6552 1.2993 0.2189 + 2030SOL OW 6332 1.763 3.619 3.958 -0.5856 0.6646 0.4259 + 2030SOL HW1 6333 1.743 3.616 3.864 -0.7125 0.2405 0.4658 + 2030SOL HW2 6334 1.677 3.626 4.000 -0.7103 -1.7778 0.6253 + 2031SOL OW 6335 4.253 1.839 4.403 0.0352 -0.9633 0.1687 + 2031SOL HW1 6336 4.233 1.745 4.403 -1.6531 -0.6306 1.4323 + 2031SOL HW2 6337 4.171 1.881 4.377 0.0261 0.2916 2.1318 + 2032SOL OW 6338 3.618 3.220 2.504 0.8327 -0.5038 0.3631 + 2032SOL HW1 6339 3.634 3.295 2.561 1.4551 -1.0843 0.9627 + 2032SOL HW2 6340 3.702 3.204 2.461 0.0662 0.6970 -1.6775 + 2033SOL OW 6341 3.940 2.925 2.968 -0.5374 -0.2772 -0.0623 + 2033SOL HW1 6342 3.939 2.965 2.881 -2.3866 -1.0864 -0.4295 + 2033SOL HW2 6343 3.869 2.967 3.015 0.4356 0.1239 1.0565 + 2034SOL OW 6344 4.074 4.018 3.510 0.5973 -0.5988 -0.3320 + 2034SOL HW1 6345 4.168 4.022 3.525 0.5314 -0.7463 0.1195 + 2034SOL HW2 6346 4.063 3.951 3.443 0.7862 -0.7951 -0.1646 + 2035SOL OW 6347 4.154 2.495 2.923 0.2878 -0.0343 0.0717 + 2035SOL HW1 6348 4.087 2.453 2.977 -0.6996 0.3638 -0.8081 + 2035SOL HW2 6349 4.232 2.441 2.934 -0.5110 -1.1772 0.2127 + 2036SOL OW 6350 2.701 3.273 3.343 0.2579 -0.0895 -0.2923 + 2036SOL HW1 6351 2.703 3.364 3.371 -1.0693 0.2057 -1.1224 + 2036SOL HW2 6352 2.790 3.241 3.358 0.4505 1.0322 0.9994 + 2037SOL OW 6353 3.604 2.487 3.370 -0.2146 0.1759 -0.0724 + 2037SOL HW1 6354 3.571 2.577 3.363 -0.7918 0.0439 0.8551 + 2037SOL HW2 6355 3.601 2.468 3.464 1.4150 -0.2541 -0.0967 + 2038SOL OW 6356 2.978 2.920 0.256 -1.0170 0.6124 0.3722 + 2038SOL HW1 6357 2.890 2.948 0.228 -1.9005 -1.2459 1.2142 + 2038SOL HW2 6358 3.033 2.996 0.238 -2.4797 1.2577 -1.6666 + 2039SOL OW 6359 3.354 3.261 1.582 0.4215 0.1716 0.7384 + 2039SOL HW1 6360 3.314 3.334 1.535 0.8698 0.2031 0.4115 + 2039SOL HW2 6361 3.285 3.194 1.584 0.3702 0.2093 0.1406 + 2040SOL OW 6362 1.920 2.181 3.352 -0.2661 0.0080 -0.1663 + 2040SOL HW1 6363 2.014 2.196 3.340 -0.4125 0.8185 -0.3152 + 2040SOL HW2 6364 1.900 2.217 3.438 -0.5312 0.2621 -0.3318 + 2041SOL OW 6365 3.368 2.845 1.477 0.1727 0.0869 0.3171 + 2041SOL HW1 6366 3.413 2.903 1.415 0.0425 1.4472 1.4688 + 2041SOL HW2 6367 3.437 2.815 1.536 0.2108 -0.8278 -0.1805 + 2042SOL OW 6368 2.682 4.570 1.509 0.0699 0.4728 -0.5834 + 2042SOL HW1 6369 2.730 4.568 1.592 0.6614 0.0352 -0.9377 + 2042SOL HW2 6370 2.667 4.663 1.492 0.3642 0.5866 -0.2273 + 2043SOL OW 6371 2.168 3.680 2.657 0.0846 0.1833 0.3212 + 2043SOL HW1 6372 2.135 3.729 2.733 2.1529 3.1703 -0.6462 + 2043SOL HW2 6373 2.256 3.653 2.682 -0.1642 -1.0839 -0.0877 + 2044SOL OW 6374 3.357 4.071 2.639 0.0810 0.0602 0.1993 + 2044SOL HW1 6375 3.306 4.015 2.697 0.2678 -0.5015 -0.1762 + 2044SOL HW2 6376 3.427 4.015 2.607 0.0670 0.4126 -0.4530 + 2045SOL OW 6377 2.843 0.723 3.592 0.0820 0.5716 -0.3863 + 2045SOL HW1 6378 2.932 0.738 3.562 -0.6915 2.2953 -1.9299 + 2045SOL HW2 6379 2.789 0.733 3.513 -1.5243 -0.0182 0.5982 + 2046SOL OW 6380 2.844 2.320 2.809 0.2194 -0.0261 0.1856 + 2046SOL HW1 6381 2.873 2.363 2.728 1.7722 -0.6495 0.3767 + 2046SOL HW2 6382 2.806 2.237 2.780 0.6227 -0.1750 0.0791 + 2047SOL OW 6383 2.801 0.109 3.242 -0.1285 -0.0634 -0.2020 + 2047SOL HW1 6384 2.836 0.195 3.265 -0.2376 0.0110 -0.3105 + 2047SOL HW2 6385 2.751 0.082 3.319 1.5305 -0.9098 0.5934 + 2048SOL OW 6386 3.619 2.600 4.034 -0.4173 -0.4842 -0.0466 + 2048SOL HW1 6387 3.552 2.626 3.971 -0.1854 0.8464 0.2424 + 2048SOL HW2 6388 3.693 2.657 4.014 -0.2976 -0.1378 1.3435 + 2049SOL OW 6389 1.646 3.779 1.774 -0.1473 0.1435 0.0547 + 2049SOL HW1 6390 1.719 3.785 1.712 -0.0582 0.3757 0.1804 + 2049SOL HW2 6391 1.575 3.828 1.732 -0.9296 -1.8584 -1.0430 + 2050SOL OW 6392 3.273 3.550 2.156 0.2678 0.5435 0.1088 + 2050SOL HW1 6393 3.234 3.481 2.101 0.4141 0.5541 -0.0067 + 2050SOL HW2 6394 3.207 3.619 2.157 -0.8462 -0.4997 2.0297 + 2051SOL OW 6395 3.232 4.103 4.415 -0.5514 -0.1470 -0.0015 + 2051SOL HW1 6396 3.160 4.151 4.455 0.1160 0.2165 0.7734 + 2051SOL HW2 6397 3.218 4.012 4.442 -1.6159 -0.3419 -1.1825 + 2052SOL OW 6398 2.584 3.586 2.520 0.0378 0.0303 0.3851 + 2052SOL HW1 6399 2.553 3.596 2.610 -0.9215 0.0729 0.0572 + 2052SOL HW2 6400 2.517 3.629 2.467 1.1113 0.8906 -0.2755 + 2053SOL OW 6401 2.795 3.212 2.464 1.0448 0.3269 0.4404 + 2053SOL HW1 6402 2.869 3.173 2.417 1.5408 1.6803 0.0564 + 2053SOL HW2 6403 2.758 3.140 2.515 2.6741 -0.3641 0.6955 + 2054SOL OW 6404 1.813 3.792 2.748 -0.9665 0.3612 0.4416 + 2054SOL HW1 6405 1.812 3.815 2.655 1.3941 -0.3541 0.1960 + 2054SOL HW2 6406 1.779 3.703 2.751 1.1698 -0.5073 -0.0597 + 2055SOL OW 6407 1.782 1.643 3.145 0.0201 -0.2013 0.0077 + 2055SOL HW1 6408 1.873 1.669 3.159 0.3790 -1.6313 0.4589 + 2055SOL HW2 6409 1.732 1.693 3.209 0.5165 0.4053 -0.0766 + 2056SOL OW 6410 0.027 2.565 2.591 -0.1772 -0.8317 0.7204 + 2056SOL HW1 6411 0.088 2.537 2.660 0.0610 1.1178 1.3231 + 2056SOL HW2 6412 0.080 2.564 2.511 0.7493 1.1405 1.2873 + 2057SOL OW 6413 3.171 1.713 2.719 0.0765 0.7598 -0.1080 + 2057SOL HW1 6414 3.247 1.767 2.698 -0.7646 1.2516 -1.9617 + 2057SOL HW2 6415 3.096 1.772 2.713 -0.3184 0.8105 3.8285 + 2058SOL OW 6416 3.048 2.427 4.023 -0.4109 -0.2583 0.5044 + 2058SOL HW1 6417 3.121 2.407 3.965 -2.0982 1.3101 -2.2532 + 2058SOL HW2 6418 3.068 2.513 4.059 -0.7813 0.0535 -0.0404 + 2059SOL OW 6419 1.922 3.336 1.237 0.1300 -0.2117 0.9054 + 2059SOL HW1 6420 1.926 3.268 1.170 -0.7684 -0.8530 1.4939 + 2059SOL HW2 6421 1.828 3.348 1.254 0.3871 -2.1348 4.1232 + 2060SOL OW 6422 3.771 2.497 3.115 0.9274 -0.0688 0.2985 + 2060SOL HW1 6423 3.707 2.468 3.180 -0.1688 -0.1068 -0.7694 + 2060SOL HW2 6424 3.818 2.417 3.090 -0.2718 -0.4845 -0.6838 + 2061SOL OW 6425 3.048 3.777 2.674 -0.0505 0.9595 -0.0408 + 2061SOL HW1 6426 3.061 3.808 2.584 1.2946 -1.1727 -0.6405 + 2061SOL HW2 6427 2.956 3.751 2.677 -0.3814 2.0725 -0.4695 + 2062SOL OW 6428 2.299 2.791 2.574 -0.2398 -0.0212 0.2156 + 2062SOL HW1 6429 2.293 2.746 2.658 -0.0858 -1.7560 -0.6846 + 2062SOL HW2 6430 2.393 2.802 2.559 -0.2957 1.4693 0.8711 + 2063SOL OW 6431 2.420 0.673 3.789 0.4081 -0.5330 -0.8399 + 2063SOL HW1 6432 2.509 0.695 3.763 -0.3430 2.5271 -1.1083 + 2063SOL HW2 6433 2.383 0.629 3.713 0.5314 1.6836 -2.2409 + 2064SOL OW 6434 1.793 4.398 3.176 -0.1656 -0.3669 -0.2066 + 2064SOL HW1 6435 1.805 4.321 3.231 -1.6994 -0.1348 0.4945 + 2064SOL HW2 6436 1.867 4.455 3.198 1.2359 -1.8220 -1.0879 + 2065SOL OW 6437 3.185 3.026 1.638 0.1634 0.4423 0.2454 + 2065SOL HW1 6438 3.120 2.967 1.676 -1.2364 1.2455 -0.8523 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2515SOL HW2 7789 0.446 3.830 1.272 -2.0283 -0.7416 0.3031 + 2516SOL OW 7790 3.932 2.216 1.869 -0.4470 -0.1683 -0.9483 + 2516SOL HW1 7791 3.853 2.202 1.816 -0.1142 1.1193 -1.8019 + 2516SOL HW2 7792 3.912 2.175 1.953 -2.1844 0.5131 -1.0164 + 2517SOL OW 7793 1.161 0.277 0.865 0.0695 -0.1372 -0.2576 + 2517SOL HW1 7794 1.250 0.261 0.834 -0.0957 -2.9056 0.5368 + 2517SOL HW2 7795 1.106 0.261 0.789 0.0092 -2.3014 0.1961 + 2518SOL OW 7796 4.441 1.699 2.633 0.2304 -0.0354 0.0040 + 2518SOL HW1 7797 4.487 1.618 2.655 0.2479 -0.2623 -0.8585 + 2518SOL HW2 7798 4.350 1.673 2.621 0.0923 0.2072 0.4955 + 2519SOL OW 7799 3.479 1.938 0.769 0.2033 -0.0229 -0.3692 + 2519SOL HW1 7800 3.564 1.894 0.773 0.7962 1.1589 0.1701 + 2519SOL HW2 7801 3.487 1.999 0.696 0.3332 1.1202 0.5779 + 2520SOL OW 7802 0.461 1.038 4.385 -0.4558 0.5142 -0.5044 + 2520SOL HW1 7803 0.532 1.102 4.389 -0.7298 0.8304 -0.6255 + 2520SOL HW2 7804 0.383 1.090 4.362 -1.0002 0.3849 1.0104 + 2521SOL OW 7805 0.519 0.285 1.290 0.2671 0.6100 -0.4093 + 2521SOL HW1 7806 0.452 0.346 1.260 -0.3296 0.2352 0.1506 + 2521SOL HW2 7807 0.549 0.322 1.373 -0.2333 0.0455 0.0286 + 2522SOL OW 7808 0.383 0.085 1.139 0.0653 -0.1962 0.0815 + 2522SOL HW1 7809 0.351 0.016 1.196 -1.7244 0.7086 0.2180 + 2522SOL HW2 7810 0.414 0.153 1.198 2.1484 -1.0116 -0.0525 + 2523SOL OW 7811 4.184 2.774 4.436 0.0005 0.1127 0.1292 + 2523SOL HW1 7812 4.106 2.723 4.417 1.0505 -1.4117 -0.1938 + 2523SOL HW2 7813 4.238 2.716 4.491 0.8083 1.2055 0.5071 + 2524SOL OW 7814 0.225 0.497 0.688 0.7709 0.0801 -0.2255 + 2524SOL HW1 7815 0.212 0.517 0.781 -0.7523 -1.5043 -0.0827 + 2524SOL HW2 7816 0.315 0.465 0.683 0.7322 -0.1913 0.7649 + 2525SOL OW 7817 4.545 4.214 0.345 -0.2218 -0.7076 0.3898 + 2525SOL HW1 7818 4.454 4.238 0.329 -0.0290 -0.8523 -0.9656 + 2525SOL HW2 7819 4.552 4.124 0.314 0.2059 -0.9534 1.1818 + 2526SOL OW 7820 4.164 3.544 0.473 0.8550 0.1154 -0.0914 + 2526SOL HW1 7821 4.206 3.602 0.536 -1.6597 3.8959 -1.6718 + 2526SOL HW2 7822 4.073 3.537 0.503 1.0212 -2.8688 -0.0987 + 2527SOL OW 7823 0.168 0.335 1.056 -0.1729 -0.1638 0.2120 + 2527SOL HW1 7824 0.257 0.341 1.020 -0.5710 -0.2382 -0.8194 + 2527SOL HW2 7825 0.123 0.412 1.021 -0.2927 0.2978 1.3762 + 2528SOL OW 7826 4.284 0.366 0.949 0.2486 0.2086 -0.4466 + 2528SOL HW1 7827 4.195 0.345 0.921 0.5367 -0.7489 -0.6586 + 2528SOL HW2 7828 4.296 0.316 1.030 0.9985 -0.5800 -1.0412 + 2529SOL OW 7829 3.828 0.375 0.957 -0.0833 -0.2252 0.5289 + 2529SOL HW1 7830 3.869 0.425 1.027 -2.2143 0.0289 1.6458 + 2529SOL HW2 7831 3.772 0.438 0.913 -1.0326 -1.0842 0.5001 + 2530SOL OW 7832 3.305 3.801 2.424 -0.6203 -0.2221 -0.0491 + 2530SOL HW1 7833 3.215 3.832 2.424 -0.4846 0.1703 0.1619 + 2530SOL HW2 7834 3.317 3.762 2.511 -0.4365 0.1675 0.1026 + 2531SOL OW 7835 4.518 4.563 4.485 0.1411 0.3340 -0.3830 + 2531SOL HW1 7836 4.563 4.509 4.550 -1.0188 0.7285 0.7678 + 2531SOL HW2 7837 4.445 4.509 4.455 -0.5053 0.9183 0.1244 + 2532SOL OW 7838 0.678 0.167 0.560 -0.4738 0.3422 -0.3732 + 2532SOL HW1 7839 0.731 0.089 0.576 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0.274 2.548 0.673 1.5109 -1.6583 0.4433 + 2544SOL OW 7874 4.367 1.233 3.001 0.0977 0.4327 0.6051 + 2544SOL HW1 7875 4.393 1.148 3.036 -1.4657 -0.6765 -0.8276 + 2544SOL HW2 7876 4.302 1.266 3.063 0.8402 0.6755 1.2589 + 2545SOL OW 7877 1.028 3.807 1.266 -0.2215 0.7390 0.2140 + 2545SOL HW1 7878 1.085 3.873 1.227 -1.3873 1.0421 -1.0139 + 2545SOL HW2 7879 1.042 3.817 1.360 4.0801 -1.2991 -0.0840 + 2546SOL OW 7880 1.004 0.710 3.806 -0.5311 -0.1795 0.1553 + 2546SOL HW1 7881 0.960 0.689 3.888 0.3351 -0.3602 0.5806 + 2546SOL HW2 7882 1.074 0.771 3.830 -2.8959 3.1463 -1.0433 + 2547SOL OW 7883 0.170 1.887 0.862 0.5568 -0.6785 -0.0820 + 2547SOL HW1 7884 0.162 1.795 0.839 -3.0186 -0.4859 0.0921 + 2547SOL HW2 7885 0.093 1.929 0.822 1.3944 1.9873 0.9547 + 2548SOL OW 7886 3.818 0.640 0.812 0.0527 -0.1249 -0.4018 + 2548SOL HW1 7887 3.819 0.567 0.750 -0.0339 0.7120 -1.4013 + 2548SOL HW2 7888 3.868 0.709 0.769 1.9715 -0.3012 1.4496 + 2549SOL OW 7889 4.125 3.629 0.960 0.3478 -0.0286 -0.7734 + 2549SOL HW1 7890 4.204 3.576 0.973 -0.6996 -1.1794 1.2309 + 2549SOL HW2 7891 4.088 3.637 1.048 -1.1343 1.5086 -1.5175 + 2550SOL OW 7892 4.189 1.304 4.424 -0.3894 -0.2571 0.0150 + 2550SOL HW1 7893 4.223 1.219 4.452 -1.4719 -0.6561 0.1397 + 2550SOL HW2 7894 4.094 1.295 4.430 -0.5138 0.9531 -0.0004 + 2551SOL OW 7895 3.568 1.501 0.116 0.2468 0.4863 -0.0921 + 2551SOL HW1 7896 3.563 1.429 0.053 1.9922 0.5540 -0.3275 + 2551SOL HW2 7897 3.593 1.577 0.064 -0.6599 1.0731 0.3100 + 2552SOL OW 7898 3.879 1.945 0.616 0.5889 -0.1698 0.2429 + 2552SOL HW1 7899 3.924 2.006 0.558 1.3778 -0.3621 0.6527 + 2552SOL HW2 7900 3.906 1.858 0.586 -0.4974 -0.3303 -0.3087 + 2553SOL OW 7901 0.034 1.129 0.682 -0.2381 -0.0216 0.0811 + 2553SOL HW1 7902 0.073 1.049 0.648 0.3047 -1.0381 2.8990 + 2553SOL HW2 7903 0.109 1.183 0.709 -0.6496 0.5514 0.0972 + 2554SOL OW 7904 3.810 1.844 1.021 0.3242 -0.5534 -0.4007 + 2554SOL HW1 7905 3.899 1.879 1.023 -0.3444 1.2057 -0.5432 + 2554SOL HW2 7906 3.796 1.806 1.107 1.2209 -0.8548 -0.3903 + 2555SOL OW 7907 3.799 3.132 0.172 0.3567 -0.0306 0.1803 + 2555SOL HW1 7908 3.816 3.040 0.152 1.9734 0.3013 -0.0365 + 2555SOL HW2 7909 3.709 3.133 0.206 0.9656 -1.9576 1.9594 + 2556SOL OW 7910 4.454 1.285 0.970 1.0553 -0.3957 -0.0611 + 2556SOL HW1 7911 4.417 1.258 1.055 1.0115 -1.4613 -0.4070 + 2556SOL HW2 7912 4.534 1.233 0.961 -0.2859 -2.2483 -1.8332 + 2557SOL OW 7913 3.625 1.488 1.764 -0.3693 0.1893 -0.0233 + 2557SOL HW1 7914 3.565 1.478 1.838 -0.3884 -1.6908 -0.2721 + 2557SOL HW2 7915 3.637 1.399 1.730 0.5148 0.8831 -1.5964 + 2558SOL OW 7916 4.134 1.485 1.384 0.1198 0.3148 -0.2735 + 2558SOL HW1 7917 4.228 1.498 1.387 -0.0197 1.0633 1.4619 + 2558SOL HW2 7918 4.100 1.564 1.342 0.3929 -0.8628 -2.8354 + 2559SOL OW 7919 4.472 0.545 1.499 0.4488 -0.4331 0.0206 + 2559SOL HW1 7920 4.404 0.534 1.432 -0.1046 -1.9417 0.7875 + 2559SOL HW2 7921 4.450 0.627 1.542 0.2306 0.0469 -0.9946 + 2560SOL OW 7922 3.423 2.519 0.462 0.5138 0.1597 -0.2966 + 2560SOL HW1 7923 3.428 2.549 0.371 1.4175 0.1243 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0.299 2.642 0.951 1.7494 1.2420 -0.2546 + 2735SOL OW 8447 3.910 2.450 2.341 -0.3598 0.0826 0.1727 + 2735SOL HW1 8448 3.995 2.425 2.306 0.6991 1.3572 1.7357 + 2735SOL HW2 8449 3.925 2.462 2.435 -2.1843 0.6324 0.4249 + 2736SOL OW 8450 4.473 2.550 3.506 0.3570 -0.4967 0.4095 + 2736SOL HW1 8451 4.437 2.639 3.511 0.3496 -0.2747 -2.6000 + 2736SOL HW2 8452 4.557 2.556 3.553 -0.2226 0.7510 1.3391 + 2737SOL OW 8453 3.823 2.856 4.467 0.4342 0.1946 -0.2619 + 2737SOL HW1 8454 3.740 2.866 4.421 -0.0470 0.9255 0.7619 + 2737SOL HW2 8455 3.883 2.914 4.420 -0.1728 1.2844 0.3031 + 2738SOL OW 8456 0.025 2.511 0.453 -0.3968 -0.2550 -0.6216 + 2738SOL HW1 8457 0.057 2.428 0.419 0.7274 -0.0773 -0.0202 + 2738SOL HW2 8458 0.076 2.578 0.407 2.3352 -0.0473 2.5240 + 2739SOL OW 8459 0.343 3.136 0.543 -0.1602 -0.1120 -0.3080 + 2739SOL HW1 8460 0.330 3.134 0.449 0.9956 -1.4284 -0.4555 + 2739SOL HW2 8461 0.272 3.083 0.579 -0.9472 0.8696 -0.3726 + 2740SOL OW 8462 4.094 2.652 0.742 -0.2644 0.2653 -0.2174 + 2740SOL HW1 8463 4.118 2.696 0.661 -1.6484 -0.8252 -1.2351 + 2740SOL HW2 8464 4.163 2.677 0.804 -0.3210 2.7985 -1.1193 + 2741SOL OW 8465 4.319 3.334 0.720 -0.8049 -0.9438 -0.4054 + 2741SOL HW1 8466 4.309 3.426 0.695 1.1616 -1.3113 -2.7007 + 2741SOL HW2 8467 4.255 3.321 0.790 -2.1793 1.7614 -1.1037 + 2742SOL OW 8468 3.619 3.586 0.126 -0.1917 0.3011 -0.5003 + 2742SOL HW1 8469 3.526 3.564 0.139 0.4685 -2.2361 0.3043 + 2742SOL HW2 8470 3.624 3.616 0.035 -1.7714 0.2876 -0.6061 + 2743SOL OW 8471 4.372 1.741 1.623 -0.1769 0.7568 0.1335 + 2743SOL HW1 8472 4.279 1.761 1.617 -0.4646 -0.3598 0.8884 + 2743SOL HW2 8473 4.377 1.664 1.678 1.4445 2.7004 2.8263 + 2744SOL OW 8474 0.100 3.946 4.325 -0.2236 0.4795 0.2285 + 2744SOL HW1 8475 0.081 4.033 4.361 -0.8399 -0.7183 2.8930 + 2744SOL HW2 8476 0.026 3.929 4.266 -0.1110 1.7253 -0.3097 + 2745SOL OW 8477 0.574 3.003 0.597 0.5518 -0.4086 -0.0042 + 2745SOL HW1 8478 0.490 3.036 0.567 1.9806 1.0362 -2.6310 + 2745SOL HW2 8479 0.563 2.989 0.691 -1.7433 2.4856 0.2106 + 2746SOL OW 8480 0.119 3.063 1.119 0.4423 0.2640 -0.1868 + 2746SOL HW1 8481 0.094 3.044 1.209 0.2748 1.1524 -0.0414 + 2746SOL HW2 8482 0.070 2.999 1.067 1.3084 -0.9117 0.4091 + 2747SOL OW 8483 3.984 1.949 2.652 -0.2885 -0.3933 0.2093 + 2747SOL HW1 8484 3.917 1.964 2.585 0.3370 -0.1179 -0.3604 + 2747SOL HW2 8485 4.035 1.876 2.618 -0.8795 -1.2236 1.0946 + 2748SOL OW 8486 0.051 0.414 0.099 -0.1274 0.0284 0.2996 + 2748SOL HW1 8487 -0.030 0.381 0.059 -0.3334 -0.2528 0.9393 + 2748SOL HW2 8488 0.121 0.376 0.047 -0.4059 -0.0039 -0.0498 + 2749SOL OW 8489 2.653 3.009 1.156 -0.7236 0.3165 -0.1004 + 2749SOL HW1 8490 2.728 3.024 1.099 -0.5642 -0.1202 -0.0119 + 2749SOL HW2 8491 2.598 2.947 1.108 -1.4070 1.2164 -0.4986 + 2750SOL OW 8492 3.406 3.401 2.957 -0.7314 -0.3004 -0.2352 + 2750SOL HW1 8493 3.342 3.459 2.915 -0.5403 -0.7785 -1.2188 + 2750SOL HW2 8494 3.386 3.315 2.920 1.4848 -0.1994 -1.7371 + 2751SOL OW 8495 0.662 0.813 1.128 0.4120 -0.1180 -0.5303 + 2751SOL HW1 8496 0.684 0.769 1.210 -0.1215 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0.223 1.977 1.058 0.2100 -2.1460 0.4875 + 2768SOL HW2 8548 0.279 2.106 1.113 -0.4372 -0.6098 -2.3840 + 2769SOL OW 8549 3.490 3.754 1.473 0.5098 0.2040 0.0093 + 2769SOL HW1 8550 3.517 3.842 1.448 -0.4307 0.9165 1.4643 + 2769SOL HW2 8551 3.395 3.755 1.465 0.5201 -0.8156 -0.3579 + 2770SOL OW 8552 4.049 3.616 1.606 -0.0957 -0.4124 0.2513 + 2770SOL HW1 8553 3.986 3.688 1.608 1.0537 0.6054 -0.0193 + 2770SOL HW2 8554 4.110 3.636 1.677 1.2518 -0.1893 -0.9593 + 2771SOL OW 8555 2.906 1.919 1.259 0.1123 -0.3755 -0.2861 + 2771SOL HW1 8556 2.870 1.860 1.326 0.3022 0.3469 0.4663 + 2771SOL HW2 8557 2.959 1.862 1.203 1.6337 -0.6457 1.3996 + 2772SOL OW 8558 0.651 2.779 1.579 0.0578 0.3030 0.6529 + 2772SOL HW1 8559 0.739 2.746 1.560 0.6120 1.5476 0.9688 + 2772SOL HW2 8560 0.662 2.830 1.660 -0.6386 1.7832 -0.1666 + 2773SOL OW 8561 1.121 2.103 1.109 0.0108 0.6579 -0.1659 + 2773SOL HW1 8562 1.026 2.098 1.104 0.0132 -0.3187 0.6085 + 2773SOL HW2 8563 1.138 2.179 1.164 -0.3226 0.8589 -0.3406 + 2774SOL OW 8564 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2779SOL HW2 8581 4.424 2.994 1.945 -1.1828 -1.9379 -0.5723 + 2780SOL OW 8582 4.294 0.999 1.983 -0.4379 -0.9220 0.1386 + 2780SOL HW1 8583 4.270 1.060 1.913 1.0463 -2.4726 -1.7982 + 2780SOL HW2 8584 4.341 1.052 2.046 -2.1212 0.5848 0.1734 + 2781SOL OW 8585 4.570 1.335 1.371 -0.1565 0.5945 0.4945 + 2781SOL HW1 8586 4.648 1.383 1.342 -0.2787 1.1651 1.1056 + 2781SOL HW2 8587 4.498 1.397 1.360 -0.1956 0.8516 2.0744 + 2782SOL OW 8588 1.012 3.219 4.217 -0.1727 -0.1798 0.0326 + 2782SOL HW1 8589 0.946 3.286 4.233 -0.3477 -0.0280 -1.2061 + 2782SOL HW2 8590 1.087 3.267 4.183 -0.7361 -0.7082 -2.0323 + 2783SOL OW 8591 4.431 1.577 1.309 0.1247 0.6478 0.5664 + 2783SOL HW1 8592 4.453 1.669 1.320 1.1464 0.5654 -0.6409 + 2783SOL HW2 8593 4.419 1.566 1.214 -0.0341 -0.4356 0.6990 + 2784SOL OW 8594 3.767 2.941 4.148 0.6700 -0.0946 -0.7808 + 2784SOL HW1 8595 3.781 2.887 4.070 2.2672 0.2860 -0.7705 + 2784SOL HW2 8596 3.788 3.030 4.120 0.9538 0.0893 -0.0044 + 2785SOL OW 8597 3.292 3.285 0.375 0.6429 -0.1741 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2.7703 0.2997 + 2791SOL OW 8615 4.425 3.176 1.476 0.2410 -0.4826 -0.2118 + 2791SOL HW1 8616 4.366 3.103 1.495 0.0699 0.0361 1.2815 + 2791SOL HW2 8617 4.403 3.242 1.542 -0.5147 1.4500 -2.3271 + 2792SOL OW 8618 4.058 3.010 1.636 -0.1433 -0.3924 0.3088 + 2792SOL HW1 8619 4.095 3.098 1.629 -0.3002 -0.1601 2.0648 + 2792SOL HW2 8620 3.973 3.015 1.592 0.3081 0.0546 -0.5098 + 2793SOL OW 8621 3.449 2.646 0.863 -0.5138 -0.0350 0.2544 + 2793SOL HW1 8622 3.372 2.672 0.914 0.6419 0.4358 1.8109 + 2793SOL HW2 8623 3.438 2.688 0.778 -1.2374 1.2556 0.9821 + 2794SOL OW 8624 3.726 2.459 2.127 -0.2741 0.0028 -0.4518 + 2794SOL HW1 8625 3.785 2.455 2.202 2.2010 0.7979 -2.2975 + 2794SOL HW2 8626 3.686 2.546 2.132 -1.7495 -0.7307 1.0906 + 2795SOL OW 8627 0.446 3.559 1.316 -0.4280 0.3370 -0.1570 + 2795SOL HW1 8628 0.414 3.648 1.329 0.2238 0.6411 -0.5950 + 2795SOL HW2 8629 0.481 3.534 1.402 -0.6115 0.5010 -0.0329 + 2796SOL OW 8630 0.337 3.702 0.256 -0.6064 -0.3849 0.2641 + 2796SOL HW1 8631 0.351 3.630 0.318 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2.320 1.098 -0.1264 -0.1385 -0.3278 + 2802SOL HW1 8649 4.305 2.285 1.184 0.9080 2.2371 1.0023 + 2802SOL HW2 8650 4.245 2.331 1.053 -0.7915 -0.2768 0.8462 + 2803SOL OW 8651 0.172 3.459 0.980 0.2061 0.3343 0.2314 + 2803SOL HW1 8652 0.168 3.551 1.005 1.3957 0.3093 0.5459 + 2803SOL HW2 8653 0.188 3.412 1.063 -1.2126 -0.2339 0.1976 + 2804SOL OW 8654 3.894 3.529 3.602 0.1910 -0.5346 -0.2996 + 2804SOL HW1 8655 3.863 3.585 3.531 -3.1192 -0.4345 1.1015 + 2804SOL HW2 8656 3.881 3.440 3.570 -1.8709 -0.4947 0.3510 + 2805SOL OW 8657 3.376 2.584 2.295 0.1117 0.4522 0.1689 + 2805SOL HW1 8658 3.328 2.503 2.312 -0.0090 0.9832 2.6050 + 2805SOL HW2 8659 3.430 2.596 2.373 0.0474 2.7719 -0.1086 + 2806SOL OW 8660 3.049 1.940 2.554 0.5295 -0.4493 -0.4623 + 2806SOL HW1 8661 3.143 1.954 2.570 1.0537 -1.6423 -2.3891 + 2806SOL HW2 8662 3.045 1.897 2.469 -1.7187 -1.3735 0.0758 + 2807SOL OW 8663 2.896 2.641 0.201 0.2837 0.1721 -0.2897 + 2807SOL HW1 8664 2.810 2.623 0.237 0.3458 0.2648 -0.0982 + 2807SOL HW2 8665 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2.986 3.754 -0.0190 -0.3773 0.3844 + 2847SOL HW1 8784 2.687 2.975 3.767 0.0576 0.2341 1.5211 + 2847SOL HW2 8785 2.793 3.079 3.735 0.4075 -0.3247 0.8638 + 2848SOL OW 8786 3.767 3.031 2.127 -0.4529 0.1878 -0.1298 + 2848SOL HW1 8787 3.798 3.037 2.036 1.6822 1.2873 0.6421 + 2848SOL HW2 8788 3.715 3.110 2.140 1.8761 1.6671 0.5310 + 2849SOL OW 8789 0.423 3.885 2.889 0.1786 0.1853 -0.3078 + 2849SOL HW1 8790 0.341 3.930 2.911 0.7177 1.5199 -0.9525 + 2849SOL HW2 8791 0.410 3.854 2.800 0.6642 1.1018 -0.7028 + 2850SOL OW 8792 3.740 1.134 4.141 0.6260 0.2316 0.5184 + 2850SOL HW1 8793 3.654 1.168 4.115 0.3658 -0.3772 0.5763 + 2850SOL HW2 8794 3.721 1.052 4.187 1.2492 0.0048 0.3802 + 2851SOL OW 8795 1.252 1.973 3.489 -0.1050 0.2466 0.2598 + 2851SOL HW1 8796 1.274 2.008 3.403 0.8942 1.6731 1.0582 + 2851SOL HW2 8797 1.185 2.032 3.523 -0.1350 -0.0068 0.6508 + 2852SOL OW 8798 4.519 4.492 2.584 -0.3574 -0.5006 0.1125 + 2852SOL HW1 8799 4.435 4.533 2.601 -0.3071 -0.5845 0.5715 + 2852SOL HW2 8800 4.501 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8851 0.210 2.993 2.893 1.1714 2.2454 -0.0240 + 2870SOL OW 8852 0.744 1.592 3.720 0.1701 -0.1723 0.1970 + 2870SOL HW1 8853 0.811 1.643 3.675 0.8851 -0.8279 0.5247 + 2870SOL HW2 8854 0.782 1.571 3.805 -0.0791 -1.3427 0.0268 + 2871SOL OW 8855 3.745 2.175 3.147 -0.3306 -0.1756 0.0058 + 2871SOL HW1 8856 3.674 2.224 3.189 0.4727 2.1278 -1.2405 + 2871SOL HW2 8857 3.701 2.111 3.092 -1.4868 1.8880 -1.5250 + 2872SOL OW 8858 0.865 3.345 2.341 -0.3918 0.5348 -0.1595 + 2872SOL HW1 8859 0.802 3.348 2.413 2.1060 0.3595 2.0707 + 2872SOL HW2 8860 0.872 3.252 2.320 0.8303 0.3275 1.1353 + 2873SOL OW 8861 4.197 2.269 2.582 0.4713 -0.6271 -0.2476 + 2873SOL HW1 8862 4.136 2.268 2.656 1.1281 0.0040 0.3082 + 2873SOL HW2 8863 4.282 2.290 2.621 1.0353 -1.3972 -1.0264 + 2874SOL OW 8864 4.440 2.801 3.521 -0.5121 -0.4499 -0.8825 + 2874SOL HW1 8865 4.412 2.835 3.436 -0.1225 -0.3159 -0.9602 + 2874SOL HW2 8866 4.466 2.878 3.571 0.2669 -0.6112 -1.0196 + 2875SOL OW 8867 4.012 2.292 3.105 0.1667 0.3552 0.2444 + 2875SOL HW1 8868 4.042 2.335 3.184 -2.6028 0.0524 1.5321 + 2875SOL HW2 8869 3.934 2.243 3.132 -0.3537 -0.4277 -2.4680 + 2876SOL OW 8870 4.092 1.089 2.980 -0.1166 -0.0036 0.3490 + 2876SOL HW1 8871 4.060 0.999 2.973 0.6376 -0.1216 -1.7840 + 2876SOL HW2 8872 4.012 1.142 2.989 -0.6027 -0.7838 0.7203 + 2877SOL OW 8873 4.095 3.762 2.595 0.1322 -0.2441 0.9329 + 2877SOL HW1 8874 4.122 3.826 2.530 -0.9512 -0.6933 0.0183 + 2877SOL HW2 8875 4.071 3.814 2.672 -1.0925 0.4957 0.0777 + 2878SOL OW 8876 0.820 4.383 2.303 0.5986 0.1131 -0.4147 + 2878SOL HW1 8877 0.783 4.376 2.391 1.3134 2.0787 0.0599 + 2878SOL HW2 8878 0.826 4.477 2.287 1.0149 -0.2357 -2.3361 + 2879SOL OW 8879 4.198 1.274 3.232 -0.3611 0.6053 -0.6213 + 2879SOL HW1 8880 4.107 1.277 3.261 -0.5271 0.4076 -1.1186 + 2879SOL HW2 8881 4.231 1.190 3.263 0.1309 1.3578 0.9620 + 2880SOL OW 8882 4.532 2.204 1.929 0.5644 0.3108 -0.3464 + 2880SOL HW1 8883 4.536 2.123 1.877 -0.6257 -0.4227 0.6518 + 2880SOL HW2 8884 4.491 2.268 1.870 0.8226 -0.0292 -0.8991 + 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3.894 -0.9680 -0.3475 0.0775 + 2915SOL OW 8987 4.004 4.453 2.751 -0.0809 0.4647 -0.3730 + 2915SOL HW1 8988 3.932 4.503 2.714 -1.4922 0.5291 2.2751 + 2915SOL HW2 8989 4.052 4.516 2.804 1.5754 0.2827 -1.6474 + 2916SOL OW 8990 3.732 2.664 2.700 -0.2506 -0.3487 -0.7438 + 2916SOL HW1 8991 3.766 2.752 2.691 2.1258 -1.2709 -0.9903 + 2916SOL HW2 8992 3.724 2.632 2.610 1.6370 -1.3860 -0.5637 + 2917SOL OW 8993 3.514 2.010 0.511 -0.7503 0.1380 -0.1110 + 2917SOL HW1 8994 3.588 2.071 0.500 -0.4066 -0.0464 1.1045 + 2917SOL HW2 8995 3.553 1.923 0.499 -0.8925 0.0774 -0.1278 + 2918SOL OW 8996 4.237 2.265 4.484 0.1790 -0.9270 -0.2327 + 2918SOL HW1 8997 4.175 2.323 4.439 -0.3622 1.1429 3.0370 + 2918SOL HW2 8998 4.191 2.182 4.493 -0.9187 -0.3599 -0.6220 + 2919SOL OW 8999 3.897 2.327 0.167 0.0184 0.6668 0.0745 + 2919SOL HW1 9000 3.810 2.321 0.207 -0.1487 0.6800 -0.2867 + 2919SOL HW2 9001 3.897 2.412 0.122 0.2416 0.6958 0.1274 + 2920SOL OW 9002 2.413 3.095 4.111 -0.2516 0.5365 0.5261 + 2920SOL HW1 9003 2.418 3.005 4.142 1.7330 -0.1064 -1.5244 + 2920SOL HW2 9004 2.504 3.123 4.104 -0.7666 1.9541 -0.9641 + 2921SOL OW 9005 3.802 3.918 0.304 -0.2600 -0.2956 -0.3823 + 2921SOL HW1 9006 3.859 3.984 0.345 -0.3740 -0.5509 0.1920 + 2921SOL HW2 9007 3.790 3.950 0.215 0.4973 -0.0552 -0.4038 + 2922SOL OW 9008 4.266 2.807 4.066 -0.3337 0.0851 0.1153 + 2922SOL HW1 9009 4.325 2.820 4.140 -0.4236 -0.1263 0.2223 + 2922SOL HW2 9010 4.215 2.729 4.088 -1.4420 0.9073 0.5479 + 2923SOL OW 9011 0.084 4.401 4.214 0.0935 0.0397 -0.3170 + 2923SOL HW1 9012 0.021 4.451 4.162 -0.0631 0.9199 0.7069 + 2923SOL HW2 9013 0.169 4.437 4.190 0.2709 -1.3956 -1.9766 + 2924SOL OW 9014 0.706 3.147 4.134 0.0648 -0.7702 -0.3865 + 2924SOL HW1 9015 0.768 3.089 4.177 2.0235 1.4576 -0.0869 + 2924SOL HW2 9016 0.716 3.231 4.180 -0.6321 0.5871 -2.6023 + 2925SOL OW 9017 3.111 2.970 3.305 -0.0279 0.7307 0.0872 + 2925SOL HW1 9018 3.109 3.058 3.343 1.0445 1.1736 -0.8720 + 2925SOL HW2 9019 3.077 2.913 3.375 -0.4224 1.8541 0.8226 + 2926SOL OW 9020 3.336 0.316 4.178 0.3652 0.4608 0.0661 + 2926SOL HW1 9021 3.307 0.225 4.185 -1.4599 0.9493 -0.8226 + 2926SOL HW2 9022 3.273 0.357 4.120 0.4326 2.6152 1.4525 + 2927SOL OW 9023 3.722 2.937 3.341 -0.2904 0.0233 -0.4507 + 2927SOL HW1 9024 3.757 2.866 3.287 1.4150 -0.2243 0.9094 + 2927SOL HW2 9025 3.748 3.017 3.296 -0.5579 -0.1967 -0.9965 + 2928SOL OW 9026 0.711 2.945 3.312 -0.6992 0.5129 -0.0002 + 2928SOL HW1 9027 0.719 3.027 3.362 -0.2191 0.0242 0.7248 + 2928SOL HW2 9028 0.760 2.962 3.231 -0.1878 0.7636 0.3642 + 2929SOL OW 9029 3.869 2.306 3.553 0.3328 0.4561 -0.0788 + 2929SOL HW1 9030 3.860 2.212 3.535 0.3196 0.3709 0.3552 + 2929SOL HW2 9031 3.780 2.335 3.575 0.3378 0.5665 -0.2105 + 2930SOL OW 9032 3.827 1.673 4.108 0.2829 -0.2995 0.4757 + 2930SOL HW1 9033 3.758 1.617 4.072 -0.3120 0.4066 0.5027 + 2930SOL HW2 9034 3.848 1.634 4.193 -1.2976 0.4504 1.2395 + 2931SOL OW 9035 0.912 3.880 0.023 -0.8048 0.1844 0.3871 + 2931SOL HW1 9036 0.832 3.885 -0.029 -1.0409 0.4308 0.7663 + 2931SOL HW2 9037 0.952 3.967 0.015 0.2603 -0.4140 -1.0953 + 2932SOL OW 9038 4.393 1.789 3.321 0.0785 0.5798 -0.2846 + 2932SOL HW1 9039 4.336 1.832 3.384 0.0619 1.4739 -0.9142 + 2932SOL HW2 9040 4.351 1.704 3.305 -0.4937 0.7919 0.0719 + 2933SOL OW 9041 1.130 3.886 3.746 0.1049 -0.7540 -0.2797 + 2933SOL HW1 9042 1.116 3.797 3.714 0.1969 0.0417 -2.6053 + 2933SOL HW2 9043 1.153 3.936 3.668 1.6794 0.9759 1.2423 + 2934SOL OW 9044 4.378 1.936 1.179 -0.5690 0.1217 -0.2111 + 2934SOL HW1 9045 4.456 1.991 1.182 -0.4630 -0.0393 -0.0156 + 2934SOL HW2 9046 4.348 1.932 1.270 0.6008 -1.8376 0.1157 + 2935SOL OW 9047 1.174 2.691 2.847 0.2118 0.2666 -0.7038 + 2935SOL HW1 9048 1.137 2.753 2.909 1.3868 -1.7712 2.1264 + 2935SOL HW2 9049 1.107 2.680 2.780 -1.6445 1.5164 0.9171 + 2936SOL OW 9050 0.198 2.347 3.556 -0.0778 0.4180 -0.0104 + 2936SOL HW1 9051 0.204 2.363 3.462 -0.8995 -0.3299 -0.1940 + 2936SOL HW2 9052 0.186 2.435 3.594 1.8198 0.8881 -0.4540 + 2937SOL OW 9053 0.738 0.957 4.124 0.1576 0.3763 0.2782 + 2937SOL HW1 9054 0.719 0.884 4.183 0.1925 -0.8511 -1.2020 + 2937SOL HW2 9055 0.823 0.936 4.086 0.1485 1.1711 -0.1855 + 2938SOL OW 9056 4.069 3.663 4.177 0.4087 -0.0060 -0.2150 + 2938SOL HW1 9057 4.143 3.667 4.116 -0.3052 -1.4352 -1.2100 + 2938SOL HW2 9058 4.110 3.648 4.263 1.4404 2.5097 -0.2470 + 2939SOL OW 9059 3.729 0.976 0.017 0.4652 -0.1159 0.5397 + 2939SOL HW1 9060 3.771 1.049 0.063 0.5252 -0.7503 1.4902 + 2939SOL HW2 9061 3.751 0.899 0.069 -1.0338 -0.5884 0.4852 + 2940SOL OW 9062 0.983 3.939 2.112 0.0351 -0.4554 0.1246 + 2940SOL HW1 9063 0.997 4.026 2.075 0.1002 -0.5531 -0.0820 + 2940SOL HW2 9064 0.928 3.954 2.189 -1.9772 -0.4871 -1.2669 + 2941SOL OW 9065 4.294 0.948 4.045 -0.1882 0.3795 0.7913 + 2941SOL HW1 9066 4.346 0.923 4.122 -0.6324 1.1782 1.3545 + 2941SOL HW2 9067 4.351 1.008 3.996 -0.1472 0.3579 0.8127 + 2942SOL OW 9068 4.109 2.400 0.347 0.1522 -0.4973 -0.3664 + 2942SOL HW1 9069 4.071 2.385 0.433 -0.3029 0.5545 -0.3769 + 2942SOL HW2 9070 4.057 2.345 0.288 -0.6977 0.1412 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0.427 4.341 4.389 -0.1597 -0.5947 0.1144 + 3061SOL HW1 9426 0.432 4.258 4.435 -0.7654 0.7092 2.6323 + 3061SOL HW2 9427 0.503 4.391 4.419 -0.4259 0.2042 -0.4964 + 3062SOL OW 9428 3.994 3.912 3.757 0.2224 0.2090 -0.3806 + 3062SOL HW1 9429 4.003 3.943 3.667 0.9040 0.0441 -0.3705 + 3062SOL HW2 9430 4.047 3.832 3.761 1.3247 0.9501 0.5226 + 3063SOL OW 9431 0.047 3.634 4.177 0.2247 0.0843 0.0641 + 3063SOL HW1 9432 0.087 3.596 4.099 -2.0623 -0.0036 -1.1019 + 3063SOL HW2 9433 0.007 3.716 4.146 0.3101 0.6393 1.3896 + 3064SOL OW 9434 0.518 3.702 4.407 -0.4202 -0.3670 0.0088 + 3064SOL HW1 9435 0.425 3.720 4.421 -0.4590 -0.1786 -0.4763 + 3064SOL HW2 9436 0.560 3.730 4.488 -0.6841 0.3544 -0.0999 + 3065SOL OW 9437 4.307 3.849 3.146 1.0019 -0.1804 0.7414 + 3065SOL HW1 9438 4.214 3.830 3.132 1.4117 -0.8453 -1.2873 + 3065SOL HW2 9439 4.334 3.788 3.214 -0.3330 0.8858 2.2577 + 3066SOL OW 9440 3.948 4.123 0.413 -0.1402 -0.1473 0.2936 + 3066SOL HW1 9441 4.006 4.174 0.356 0.9053 -0.9326 0.6301 + 3066SOL HW2 9442 3.870 4.177 0.423 0.5405 0.9408 -0.1614 + 3067SOL OW 9443 0.024 4.205 0.612 -0.4356 -0.5174 -0.4975 + 3067SOL HW1 9444 0.102 4.164 0.649 -0.1992 -0.8071 -1.3193 + 3067SOL HW2 9445 0.030 4.188 0.518 -1.9496 -1.3137 -0.4587 + 3068SOL OW 9446 2.884 4.246 0.834 0.6542 0.0771 -0.3837 + 3068SOL HW1 9447 2.862 4.154 0.818 2.7549 0.1003 -3.9047 + 3068SOL HW2 9448 2.834 4.269 0.912 -0.5220 -3.8260 0.1295 + 3069SOL OW 9449 0.197 3.211 3.753 -0.0125 -0.4801 0.2804 + 3069SOL HW1 9450 0.165 3.281 3.696 -0.8387 -1.2122 -0.1668 + 3069SOL HW2 9451 0.258 3.161 3.698 0.3842 -0.2682 0.5225 + 3070SOL OW 9452 3.932 4.506 3.998 -0.6576 0.1946 0.9421 + 3070SOL HW1 9453 3.852 4.543 4.035 -0.6298 1.1420 0.0476 + 3070SOL HW2 9454 3.902 4.433 3.943 -0.8152 -0.1703 1.5060 + 3071SOL OW 9455 2.541 2.744 3.567 0.8749 -0.1585 0.0995 + 3071SOL HW1 9456 2.546 2.650 3.583 0.4872 -0.0993 0.5832 + 3071SOL HW2 9457 2.607 2.782 3.625 0.2701 -0.0417 0.7181 + 3072SOL OW 9458 4.226 3.177 2.838 -0.6410 -0.2926 -0.4330 + 3072SOL HW1 9459 4.134 3.199 2.826 -0.4618 -0.3324 -1.8989 + 3072SOL HW2 9460 4.273 3.236 2.779 0.2553 -0.4294 0.1363 + 3073SOL OW 9461 3.639 4.250 4.240 -0.6671 0.8092 -0.0771 + 3073SOL HW1 9462 3.620 4.156 4.242 0.6416 0.5537 1.3709 + 3073SOL HW2 9463 3.554 4.291 4.223 -1.2687 -0.6154 -0.6326 + 3074SOL OW 9464 0.424 3.422 4.057 -0.0667 -0.2568 -0.0882 + 3074SOL HW1 9465 0.493 3.386 4.001 -3.1842 -0.5238 -3.9811 + 3074SOL HW2 9466 0.452 3.512 4.076 2.0518 -0.8557 -0.2995 + 3075SOL OW 9467 0.188 0.078 3.587 -0.0824 -0.4642 -0.6687 + 3075SOL HW1 9468 0.284 0.073 3.590 -0.0228 -0.3717 -1.8181 + 3075SOL HW2 9469 0.168 0.074 3.493 -1.1950 -0.3222 -0.4381 + 3076SOL OW 9470 0.327 4.433 3.360 0.2878 -0.0334 0.0150 + 3076SOL HW1 9471 0.247 4.411 3.312 -0.1348 -0.5184 0.9306 + 3076SOL HW2 9472 0.342 4.525 3.339 -1.6886 0.6562 1.4661 + 3077CL CL 9473 1.227 1.871 2.756 0.0210 -0.1631 -0.3716 + 4.57054 4.57054 4.57054 diff --git a/tests/benchmark_mol/posre.itp b/tests/benchmark_mol/posre.itp new file mode 100644 index 00000000..e3e4226a --- /dev/null +++ b/tests/benchmark_mol/posre.itp @@ -0,0 +1,22 @@ +; In this topology include file, you will find position restraint +; entries for all the heavy atoms in your original pdb file. +; This means that all the protons which were added by pdb2gmx are +; not restrained. + +[ position_restraints ] +; atom type fx fy fz + 1 1 1000 1000 1000 + 5 1 1000 1000 1000 + 7 1 1000 1000 1000 + 10 1 1000 1000 1000 + 12 1 1000 1000 1000 + 16 1 1000 1000 1000 + 20 1 1000 1000 1000 + 21 1 1000 1000 1000 + 22 1 1000 1000 1000 + 24 1 1000 1000 1000 + 26 1 1000 1000 1000 + 29 1 1000 1000 1000 + 30 1 1000 1000 1000 + 31 1 1000 1000 1000 + 32 1 1000 1000 1000 diff --git a/tests/benchmark_mol/topol.top b/tests/benchmark_mol/topol.top new file mode 100644 index 00000000..ccee2978 --- /dev/null +++ b/tests/benchmark_mol/topol.top @@ -0,0 +1,2986 @@ +; +; File 'topol.top' was generated +; By user: unknown (1000) +; On host: han-x1 +; At date: Mon Feb 19 22:06:48 2018 + +; +; This is a standalone topology file +; +; Created by: +; :-) GROMACS - gmx pdb2gmx, VERSION 5.1.4 (-: +; +; Executable: /home/wanghan/local/gromacs/5.1.4-plumed-fe/bin/gmx +; Data prefix: /home/wanghan/local/gromacs/5.1.4-plumed-fe +; Command line: +; gmx pdb2gmx -f ../1l2y.pdb -ignh -o 1l2y.gro -ff amber99sb -water tip3p +; Force field was read from the standard GROMACS share directory. +; + +; Include forcefield parameters +#include "amber99sb.ff/forcefield.itp" + +[ moleculetype ] +; Name nrexcl +Protein_chain_A 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 ASN rtp NASN q +1.0 + 1 N3 1 ASN N 1 0.1801 14.01 ; qtot 0.1801 + 2 H 1 ASN H1 2 0.1921 1.008 ; qtot 0.3722 + 3 H 1 ASN H2 3 0.1921 1.008 ; qtot 0.5643 + 4 H 1 ASN H3 4 0.1921 1.008 ; qtot 0.7564 + 5 CT 1 ASN CA 5 0.0368 12.01 ; qtot 0.7932 + 6 HP 1 ASN HA 6 0.1231 1.008 ; qtot 0.9163 + 7 CT 1 ASN CB 7 -0.0283 12.01 ; qtot 0.888 + 8 HC 1 ASN HB1 8 0.0515 1.008 ; qtot 0.9395 + 9 HC 1 ASN HB2 9 0.0515 1.008 ; qtot 0.991 + 10 C 1 ASN CG 10 0.5833 12.01 ; qtot 1.574 + 11 O 1 ASN OD1 11 -0.5744 16 ; qtot 0.9999 + 12 N 1 ASN ND2 12 -0.8634 14.01 ; qtot 0.1365 + 13 H 1 ASN HD21 13 0.4097 1.008 ; qtot 0.5462 + 14 H 1 ASN HD22 14 0.4097 1.008 ; qtot 0.9559 + 15 C 1 ASN C 15 0.6163 12.01 ; qtot 1.572 + 16 O 1 ASN O 16 -0.5722 16 ; qtot 1 +; residue 2 LEU rtp LEU q 0.0 + 17 N 2 LEU N 17 -0.4157 14.01 ; qtot 0.5843 + 18 H 2 LEU H 18 0.2719 1.008 ; qtot 0.8562 + 19 CT 2 LEU CA 19 -0.0518 12.01 ; qtot 0.8044 + 20 H1 2 LEU HA 20 0.0922 1.008 ; qtot 0.8966 + 21 CT 2 LEU CB 21 -0.1102 12.01 ; qtot 0.7864 + 22 HC 2 LEU HB1 22 0.0457 1.008 ; qtot 0.8321 + 23 HC 2 LEU HB2 23 0.0457 1.008 ; qtot 0.8778 + 24 CT 2 LEU CG 24 0.3531 12.01 ; qtot 1.231 + 25 HC 2 LEU HG 25 -0.0361 1.008 ; qtot 1.195 + 26 CT 2 LEU CD1 26 -0.4121 12.01 ; qtot 0.7827 + 27 HC 2 LEU HD11 27 0.1 1.008 ; qtot 0.8827 + 28 HC 2 LEU HD12 28 0.1 1.008 ; qtot 0.9827 + 29 HC 2 LEU HD13 29 0.1 1.008 ; qtot 1.083 + 30 CT 2 LEU CD2 30 -0.4121 12.01 ; qtot 0.6706 + 31 HC 2 LEU HD21 31 0.1 1.008 ; qtot 0.7706 + 32 HC 2 LEU HD22 32 0.1 1.008 ; qtot 0.8706 + 33 HC 2 LEU HD23 33 0.1 1.008 ; qtot 0.9706 + 34 C 2 LEU C 34 0.5973 12.01 ; qtot 1.568 + 35 O 2 LEU O 35 -0.5679 16 ; qtot 1 +; residue 3 TYR rtp TYR q 0.0 + 36 N 3 TYR N 36 -0.4157 14.01 ; qtot 0.5843 + 37 H 3 TYR H 37 0.2719 1.008 ; qtot 0.8562 + 38 CT 3 TYR CA 38 -0.0014 12.01 ; qtot 0.8548 + 39 H1 3 TYR HA 39 0.0876 1.008 ; qtot 0.9424 + 40 CT 3 TYR CB 40 -0.0152 12.01 ; qtot 0.9272 + 41 HC 3 TYR HB1 41 0.0295 1.008 ; qtot 0.9567 + 42 HC 3 TYR HB2 42 0.0295 1.008 ; qtot 0.9862 + 43 CA 3 TYR CG 43 -0.0011 12.01 ; qtot 0.9851 + 44 CA 3 TYR CD1 44 -0.1906 12.01 ; qtot 0.7945 + 45 HA 3 TYR HD1 45 0.1699 1.008 ; qtot 0.9644 + 46 CA 3 TYR CE1 46 -0.2341 12.01 ; qtot 0.7303 + 47 HA 3 TYR HE1 47 0.1656 1.008 ; qtot 0.8959 + 48 C 3 TYR CZ 48 0.3226 12.01 ; qtot 1.219 + 49 OH 3 TYR OH 49 -0.5579 16 ; qtot 0.6606 + 50 HO 3 TYR HH 50 0.3992 1.008 ; qtot 1.06 + 51 CA 3 TYR CE2 51 -0.2341 12.01 ; qtot 0.8257 + 52 HA 3 TYR HE2 52 0.1656 1.008 ; qtot 0.9913 + 53 CA 3 TYR CD2 53 -0.1906 12.01 ; qtot 0.8007 + 54 HA 3 TYR HD2 54 0.1699 1.008 ; qtot 0.9706 + 55 C 3 TYR C 55 0.5973 12.01 ; qtot 1.568 + 56 O 3 TYR O 56 -0.5679 16 ; qtot 1 +; residue 4 ILE rtp ILE q 0.0 + 57 N 4 ILE N 57 -0.4157 14.01 ; qtot 0.5843 + 58 H 4 ILE H 58 0.2719 1.008 ; qtot 0.8562 + 59 CT 4 ILE CA 59 -0.0597 12.01 ; qtot 0.7965 + 60 H1 4 ILE HA 60 0.0869 1.008 ; qtot 0.8834 + 61 CT 4 ILE CB 61 0.1303 12.01 ; qtot 1.014 + 62 HC 4 ILE HB 62 0.0187 1.008 ; qtot 1.032 + 63 CT 4 ILE CG2 63 -0.3204 12.01 ; qtot 0.712 + 64 HC 4 ILE HG21 64 0.0882 1.008 ; qtot 0.8002 + 65 HC 4 ILE HG22 65 0.0882 1.008 ; qtot 0.8884 + 66 HC 4 ILE HG23 66 0.0882 1.008 ; qtot 0.9766 + 67 CT 4 ILE CG1 67 -0.043 12.01 ; qtot 0.9336 + 68 HC 4 ILE HG11 68 0.0236 1.008 ; qtot 0.9572 + 69 HC 4 ILE HG12 69 0.0236 1.008 ; qtot 0.9808 + 70 CT 4 ILE CD 70 -0.066 12.01 ; qtot 0.9148 + 71 HC 4 ILE HD1 71 0.0186 1.008 ; qtot 0.9334 + 72 HC 4 ILE HD2 72 0.0186 1.008 ; qtot 0.952 + 73 HC 4 ILE HD3 73 0.0186 1.008 ; qtot 0.9706 + 74 C 4 ILE C 74 0.5973 12.01 ; qtot 1.568 + 75 O 4 ILE O 75 -0.5679 16 ; qtot 1 +; residue 5 GLN rtp GLN q 0.0 + 76 N 5 GLN N 76 -0.4157 14.01 ; qtot 0.5843 + 77 H 5 GLN H 77 0.2719 1.008 ; qtot 0.8562 + 78 CT 5 GLN CA 78 -0.0031 12.01 ; qtot 0.8531 + 79 H1 5 GLN HA 79 0.085 1.008 ; qtot 0.9381 + 80 CT 5 GLN CB 80 -0.0036 12.01 ; qtot 0.9345 + 81 HC 5 GLN HB1 81 0.0171 1.008 ; qtot 0.9516 + 82 HC 5 GLN HB2 82 0.0171 1.008 ; qtot 0.9687 + 83 CT 5 GLN CG 83 -0.0645 12.01 ; qtot 0.9042 + 84 HC 5 GLN HG1 84 0.0352 1.008 ; qtot 0.9394 + 85 HC 5 GLN HG2 85 0.0352 1.008 ; qtot 0.9746 + 86 C 5 GLN CD 86 0.6951 12.01 ; qtot 1.67 + 87 O 5 GLN OE1 87 -0.6086 16 ; qtot 1.061 + 88 N 5 GLN NE2 88 -0.9407 14.01 ; qtot 0.1204 + 89 H 5 GLN HE21 89 0.4251 1.008 ; qtot 0.5455 + 90 H 5 GLN HE22 90 0.4251 1.008 ; qtot 0.9706 + 91 C 5 GLN C 91 0.5973 12.01 ; qtot 1.568 + 92 O 5 GLN O 92 -0.5679 16 ; qtot 1 +; residue 6 TRP rtp TRP q 0.0 + 93 N 6 TRP N 93 -0.4157 14.01 ; qtot 0.5843 + 94 H 6 TRP H 94 0.2719 1.008 ; qtot 0.8562 + 95 CT 6 TRP CA 95 -0.0275 12.01 ; qtot 0.8287 + 96 H1 6 TRP HA 96 0.1123 1.008 ; qtot 0.941 + 97 CT 6 TRP CB 97 -0.005 12.01 ; qtot 0.936 + 98 HC 6 TRP HB1 98 0.0339 1.008 ; qtot 0.9699 + 99 HC 6 TRP HB2 99 0.0339 1.008 ; qtot 1.004 + 100 C* 6 TRP CG 100 -0.1415 12.01 ; qtot 0.8623 + 101 CW 6 TRP CD1 101 -0.1638 12.01 ; qtot 0.6985 + 102 H4 6 TRP HD1 102 0.2062 1.008 ; qtot 0.9047 + 103 NA 6 TRP NE1 103 -0.3418 14.01 ; qtot 0.5629 + 104 H 6 TRP HE1 104 0.3412 1.008 ; qtot 0.9041 + 105 CN 6 TRP CE2 105 0.138 12.01 ; qtot 1.042 + 106 CA 6 TRP CZ2 106 -0.2601 12.01 ; qtot 0.782 + 107 HA 6 TRP HZ2 107 0.1572 1.008 ; qtot 0.9392 + 108 CA 6 TRP CH2 108 -0.1134 12.01 ; qtot 0.8258 + 109 HA 6 TRP HH2 109 0.1417 1.008 ; qtot 0.9675 + 110 CA 6 TRP CZ3 110 -0.1972 12.01 ; qtot 0.7703 + 111 HA 6 TRP HZ3 111 0.1447 1.008 ; qtot 0.915 + 112 CA 6 TRP CE3 112 -0.2387 12.01 ; qtot 0.6763 + 113 HA 6 TRP HE3 113 0.17 1.008 ; qtot 0.8463 + 114 CB 6 TRP CD2 114 0.1243 12.01 ; qtot 0.9706 + 115 C 6 TRP C 115 0.5973 12.01 ; qtot 1.568 + 116 O 6 TRP O 116 -0.5679 16 ; qtot 1 +; residue 7 LEU rtp LEU q 0.0 + 117 N 7 LEU N 117 -0.4157 14.01 ; qtot 0.5843 + 118 H 7 LEU H 118 0.2719 1.008 ; qtot 0.8562 + 119 CT 7 LEU CA 119 -0.0518 12.01 ; qtot 0.8044 + 120 H1 7 LEU HA 120 0.0922 1.008 ; qtot 0.8966 + 121 CT 7 LEU CB 121 -0.1102 12.01 ; qtot 0.7864 + 122 HC 7 LEU HB1 122 0.0457 1.008 ; qtot 0.8321 + 123 HC 7 LEU HB2 123 0.0457 1.008 ; qtot 0.8778 + 124 CT 7 LEU CG 124 0.3531 12.01 ; qtot 1.231 + 125 HC 7 LEU HG 125 -0.0361 1.008 ; qtot 1.195 + 126 CT 7 LEU CD1 126 -0.4121 12.01 ; qtot 0.7827 + 127 HC 7 LEU HD11 127 0.1 1.008 ; qtot 0.8827 + 128 HC 7 LEU HD12 128 0.1 1.008 ; qtot 0.9827 + 129 HC 7 LEU HD13 129 0.1 1.008 ; qtot 1.083 + 130 CT 7 LEU CD2 130 -0.4121 12.01 ; qtot 0.6706 + 131 HC 7 LEU HD21 131 0.1 1.008 ; qtot 0.7706 + 132 HC 7 LEU HD22 132 0.1 1.008 ; qtot 0.8706 + 133 HC 7 LEU HD23 133 0.1 1.008 ; qtot 0.9706 + 134 C 7 LEU C 134 0.5973 12.01 ; qtot 1.568 + 135 O 7 LEU O 135 -0.5679 16 ; qtot 1 +; residue 8 LYS rtp LYS q +1.0 + 136 N 8 LYS N 136 -0.3479 14.01 ; qtot 0.6521 + 137 H 8 LYS H 137 0.2747 1.008 ; qtot 0.9268 + 138 CT 8 LYS CA 138 -0.24 12.01 ; qtot 0.6868 + 139 H1 8 LYS HA 139 0.1426 1.008 ; qtot 0.8294 + 140 CT 8 LYS CB 140 -0.0094 12.01 ; qtot 0.82 + 141 HC 8 LYS HB1 141 0.0362 1.008 ; qtot 0.8562 + 142 HC 8 LYS HB2 142 0.0362 1.008 ; qtot 0.8924 + 143 CT 8 LYS CG 143 0.0187 12.01 ; qtot 0.9111 + 144 HC 8 LYS HG1 144 0.0103 1.008 ; qtot 0.9214 + 145 HC 8 LYS HG2 145 0.0103 1.008 ; qtot 0.9317 + 146 CT 8 LYS CD 146 -0.0479 12.01 ; qtot 0.8838 + 147 HC 8 LYS HD1 147 0.0621 1.008 ; qtot 0.9459 + 148 HC 8 LYS HD2 148 0.0621 1.008 ; qtot 1.008 + 149 CT 8 LYS CE 149 -0.0143 12.01 ; qtot 0.9937 + 150 HP 8 LYS HE1 150 0.1135 1.008 ; qtot 1.107 + 151 HP 8 LYS HE2 151 0.1135 1.008 ; qtot 1.221 + 152 N3 8 LYS NZ 152 -0.3854 14.01 ; qtot 0.8353 + 153 H 8 LYS HZ1 153 0.34 1.008 ; qtot 1.175 + 154 H 8 LYS HZ2 154 0.34 1.008 ; qtot 1.515 + 155 H 8 LYS HZ3 155 0.34 1.008 ; qtot 1.855 + 156 C 8 LYS C 156 0.7341 12.01 ; qtot 2.589 + 157 O 8 LYS O 157 -0.5894 16 ; qtot 2 +; residue 9 ASP rtp ASP q -1.0 + 158 N 9 ASP N 158 -0.5163 14.01 ; qtot 1.484 + 159 H 9 ASP H 159 0.2936 1.008 ; qtot 1.777 + 160 CT 9 ASP CA 160 0.0381 12.01 ; qtot 1.815 + 161 H1 9 ASP HA 161 0.088 1.008 ; qtot 1.903 + 162 CT 9 ASP CB 162 -0.0303 12.01 ; qtot 1.873 + 163 HC 9 ASP HB1 163 -0.0122 1.008 ; qtot 1.861 + 164 HC 9 ASP HB2 164 -0.0122 1.008 ; qtot 1.849 + 165 C 9 ASP CG 165 0.7994 12.01 ; qtot 2.648 + 166 O2 9 ASP OD1 166 -0.8014 16 ; qtot 1.847 + 167 O2 9 ASP OD2 167 -0.8014 16 ; qtot 1.045 + 168 C 9 ASP C 168 0.5366 12.01 ; qtot 1.582 + 169 O 9 ASP O 169 -0.5819 16 ; qtot 1 +; residue 10 GLY rtp GLY q 0.0 + 170 N 10 GLY N 170 -0.4157 14.01 ; qtot 0.5843 + 171 H 10 GLY H 171 0.2719 1.008 ; qtot 0.8562 + 172 CT 10 GLY CA 172 -0.0252 12.01 ; qtot 0.831 + 173 H1 10 GLY HA1 173 0.0698 1.008 ; qtot 0.9008 + 174 H1 10 GLY HA2 174 0.0698 1.008 ; qtot 0.9706 + 175 C 10 GLY C 175 0.5973 12.01 ; qtot 1.568 + 176 O 10 GLY O 176 -0.5679 16 ; qtot 1 +; residue 11 GLY rtp GLY q 0.0 + 177 N 11 GLY N 177 -0.4157 14.01 ; qtot 0.5843 + 178 H 11 GLY H 178 0.2719 1.008 ; qtot 0.8562 + 179 CT 11 GLY CA 179 -0.0252 12.01 ; qtot 0.831 + 180 H1 11 GLY HA1 180 0.0698 1.008 ; qtot 0.9008 + 181 H1 11 GLY HA2 181 0.0698 1.008 ; qtot 0.9706 + 182 C 11 GLY C 182 0.5973 12.01 ; qtot 1.568 + 183 O 11 GLY O 183 -0.5679 16 ; qtot 1 +; residue 12 PRO rtp PRO q 0.0 + 184 N 12 PRO N 184 -0.2548 14.01 ; qtot 0.7452 + 185 CT 12 PRO CD 185 0.0192 12.01 ; qtot 0.7644 + 186 H1 12 PRO HD1 186 0.0391 1.008 ; qtot 0.8035 + 187 H1 12 PRO HD2 187 0.0391 1.008 ; qtot 0.8426 + 188 CT 12 PRO CG 188 0.0189 12.01 ; qtot 0.8615 + 189 HC 12 PRO HG1 189 0.0213 1.008 ; qtot 0.8828 + 190 HC 12 PRO HG2 190 0.0213 1.008 ; qtot 0.9041 + 191 CT 12 PRO CB 191 -0.007 12.01 ; qtot 0.8971 + 192 HC 12 PRO HB1 192 0.0253 1.008 ; qtot 0.9224 + 193 HC 12 PRO HB2 193 0.0253 1.008 ; qtot 0.9477 + 194 CT 12 PRO CA 194 -0.0266 12.01 ; qtot 0.9211 + 195 H1 12 PRO HA 195 0.0641 1.008 ; qtot 0.9852 + 196 C 12 PRO C 196 0.5896 12.01 ; qtot 1.575 + 197 O 12 PRO O 197 -0.5748 16 ; qtot 1 +; residue 13 SER rtp SER q 0.0 + 198 N 13 SER N 198 -0.4157 14.01 ; qtot 0.5843 + 199 H 13 SER H 199 0.2719 1.008 ; qtot 0.8562 + 200 CT 13 SER CA 200 -0.0249 12.01 ; qtot 0.8313 + 201 H1 13 SER HA 201 0.0843 1.008 ; qtot 0.9156 + 202 CT 13 SER CB 202 0.2117 12.01 ; qtot 1.127 + 203 H1 13 SER HB1 203 0.0352 1.008 ; qtot 1.163 + 204 H1 13 SER HB2 204 0.0352 1.008 ; qtot 1.198 + 205 OH 13 SER OG 205 -0.6546 16 ; qtot 0.5431 + 206 HO 13 SER HG 206 0.4275 1.008 ; qtot 0.9706 + 207 C 13 SER C 207 0.5973 12.01 ; qtot 1.568 + 208 O 13 SER O 208 -0.5679 16 ; qtot 1 +; residue 14 SER rtp SER q 0.0 + 209 N 14 SER N 209 -0.4157 14.01 ; qtot 0.5843 + 210 H 14 SER H 210 0.2719 1.008 ; qtot 0.8562 + 211 CT 14 SER CA 211 -0.0249 12.01 ; qtot 0.8313 + 212 H1 14 SER HA 212 0.0843 1.008 ; qtot 0.9156 + 213 CT 14 SER CB 213 0.2117 12.01 ; qtot 1.127 + 214 H1 14 SER HB1 214 0.0352 1.008 ; qtot 1.163 + 215 H1 14 SER HB2 215 0.0352 1.008 ; qtot 1.198 + 216 OH 14 SER OG 216 -0.6546 16 ; qtot 0.5431 + 217 HO 14 SER HG 217 0.4275 1.008 ; qtot 0.9706 + 218 C 14 SER C 218 0.5973 12.01 ; qtot 1.568 + 219 O 14 SER O 219 -0.5679 16 ; qtot 1 +; residue 15 GLY rtp GLY q 0.0 + 220 N 15 GLY N 220 -0.4157 14.01 ; qtot 0.5843 + 221 H 15 GLY H 221 0.2719 1.008 ; qtot 0.8562 + 222 CT 15 GLY CA 222 -0.0252 12.01 ; qtot 0.831 + 223 H1 15 GLY HA1 223 0.0698 1.008 ; qtot 0.9008 + 224 H1 15 GLY HA2 224 0.0698 1.008 ; qtot 0.9706 + 225 C 15 GLY C 225 0.5973 12.01 ; qtot 1.568 + 226 O 15 GLY O 226 -0.5679 16 ; qtot 1 +; residue 16 ARG rtp ARG q +1.0 + 227 N 16 ARG N 227 -0.3479 14.01 ; qtot 0.6521 + 228 H 16 ARG H 228 0.2747 1.008 ; qtot 0.9268 + 229 CT 16 ARG CA 229 -0.2637 12.01 ; qtot 0.6631 + 230 H1 16 ARG HA 230 0.156 1.008 ; qtot 0.8191 + 231 CT 16 ARG CB 231 -0.0007 12.01 ; qtot 0.8184 + 232 HC 16 ARG HB1 232 0.0327 1.008 ; qtot 0.8511 + 233 HC 16 ARG HB2 233 0.0327 1.008 ; qtot 0.8838 + 234 CT 16 ARG CG 234 0.039 12.01 ; qtot 0.9228 + 235 HC 16 ARG HG1 235 0.0285 1.008 ; qtot 0.9513 + 236 HC 16 ARG HG2 236 0.0285 1.008 ; qtot 0.9798 + 237 CT 16 ARG CD 237 0.0486 12.01 ; qtot 1.028 + 238 H1 16 ARG HD1 238 0.0687 1.008 ; qtot 1.097 + 239 H1 16 ARG HD2 239 0.0687 1.008 ; qtot 1.166 + 240 N2 16 ARG NE 240 -0.5295 14.01 ; qtot 0.6363 + 241 H 16 ARG HE 241 0.3456 1.008 ; qtot 0.9819 + 242 CA 16 ARG CZ 242 0.8076 12.01 ; qtot 1.789 + 243 N2 16 ARG NH1 243 -0.8627 14.01 ; qtot 0.9268 + 244 H 16 ARG HH11 244 0.4478 1.008 ; qtot 1.375 + 245 H 16 ARG HH12 245 0.4478 1.008 ; qtot 1.822 + 246 N2 16 ARG NH2 246 -0.8627 14.01 ; qtot 0.9597 + 247 H 16 ARG HH21 247 0.4478 1.008 ; qtot 1.408 + 248 H 16 ARG HH22 248 0.4478 1.008 ; qtot 1.855 + 249 C 16 ARG C 249 0.7341 12.01 ; qtot 2.589 + 250 O 16 ARG O 250 -0.5894 16 ; qtot 2 +; residue 17 PRO rtp PRO q 0.0 + 251 N 17 PRO N 251 -0.2548 14.01 ; qtot 1.745 + 252 CT 17 PRO CD 252 0.0192 12.01 ; qtot 1.764 + 253 H1 17 PRO HD1 253 0.0391 1.008 ; qtot 1.804 + 254 H1 17 PRO HD2 254 0.0391 1.008 ; qtot 1.843 + 255 CT 17 PRO CG 255 0.0189 12.01 ; qtot 1.862 + 256 HC 17 PRO HG1 256 0.0213 1.008 ; qtot 1.883 + 257 HC 17 PRO HG2 257 0.0213 1.008 ; qtot 1.904 + 258 CT 17 PRO CB 258 -0.007 12.01 ; qtot 1.897 + 259 HC 17 PRO HB1 259 0.0253 1.008 ; qtot 1.922 + 260 HC 17 PRO HB2 260 0.0253 1.008 ; qtot 1.948 + 261 CT 17 PRO CA 261 -0.0266 12.01 ; qtot 1.921 + 262 H1 17 PRO HA 262 0.0641 1.008 ; qtot 1.985 + 263 C 17 PRO C 263 0.5896 12.01 ; qtot 2.575 + 264 O 17 PRO O 264 -0.5748 16 ; qtot 2 +; residue 18 PRO rtp PRO q 0.0 + 265 N 18 PRO N 265 -0.2548 14.01 ; qtot 1.745 + 266 CT 18 PRO CD 266 0.0192 12.01 ; qtot 1.764 + 267 H1 18 PRO HD1 267 0.0391 1.008 ; qtot 1.804 + 268 H1 18 PRO HD2 268 0.0391 1.008 ; qtot 1.843 + 269 CT 18 PRO CG 269 0.0189 12.01 ; qtot 1.862 + 270 HC 18 PRO HG1 270 0.0213 1.008 ; qtot 1.883 + 271 HC 18 PRO HG2 271 0.0213 1.008 ; qtot 1.904 + 272 CT 18 PRO CB 272 -0.007 12.01 ; qtot 1.897 + 273 HC 18 PRO HB1 273 0.0253 1.008 ; qtot 1.922 + 274 HC 18 PRO HB2 274 0.0253 1.008 ; qtot 1.948 + 275 CT 18 PRO CA 275 -0.0266 12.01 ; qtot 1.921 + 276 H1 18 PRO HA 276 0.0641 1.008 ; qtot 1.985 + 277 C 18 PRO C 277 0.5896 12.01 ; qtot 2.575 + 278 O 18 PRO O 278 -0.5748 16 ; qtot 2 +; residue 19 PRO rtp PRO q 0.0 + 279 N 19 PRO N 279 -0.2548 14.01 ; qtot 1.745 + 280 CT 19 PRO CD 280 0.0192 12.01 ; qtot 1.764 + 281 H1 19 PRO HD1 281 0.0391 1.008 ; qtot 1.804 + 282 H1 19 PRO HD2 282 0.0391 1.008 ; qtot 1.843 + 283 CT 19 PRO CG 283 0.0189 12.01 ; qtot 1.862 + 284 HC 19 PRO HG1 284 0.0213 1.008 ; qtot 1.883 + 285 HC 19 PRO HG2 285 0.0213 1.008 ; qtot 1.904 + 286 CT 19 PRO CB 286 -0.007 12.01 ; qtot 1.897 + 287 HC 19 PRO HB1 287 0.0253 1.008 ; qtot 1.922 + 288 HC 19 PRO HB2 288 0.0253 1.008 ; qtot 1.948 + 289 CT 19 PRO CA 289 -0.0266 12.01 ; qtot 1.921 + 290 H1 19 PRO HA 290 0.0641 1.008 ; qtot 1.985 + 291 C 19 PRO C 291 0.5896 12.01 ; qtot 2.575 + 292 O 19 PRO O 292 -0.5748 16 ; qtot 2 +; residue 20 SER rtp CSER q -1.0 + 293 N 20 SER N 293 -0.3821 14.01 ; qtot 1.618 + 294 H 20 SER H 294 0.2681 1.008 ; qtot 1.886 + 295 CT 20 SER CA 295 -0.2722 12.01 ; qtot 1.614 + 296 H1 20 SER HA 296 0.1304 1.008 ; qtot 1.744 + 297 CT 20 SER CB 297 0.1123 12.01 ; qtot 1.857 + 298 H1 20 SER HB1 298 0.0813 1.008 ; qtot 1.938 + 299 H1 20 SER HB2 299 0.0813 1.008 ; qtot 2.019 + 300 OH 20 SER OG 300 -0.6514 16 ; qtot 1.368 + 301 HO 20 SER HG 301 0.4474 1.008 ; qtot 1.815 + 302 C 20 SER C 302 0.8113 12.01 ; qtot 2.626 + 303 O2 20 SER OC1 303 -0.8132 16 ; qtot 1.813 + 304 O2 20 SER OC2 304 -0.8132 16 ; qtot 1 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 1 + 1 3 1 + 1 4 1 + 1 5 1 + 5 6 1 + 5 7 1 + 5 15 1 + 7 8 1 + 7 9 1 + 7 10 1 + 10 11 1 + 10 12 1 + 12 13 1 + 12 14 1 + 15 16 1 + 15 17 1 + 17 18 1 + 17 19 1 + 19 20 1 + 19 21 1 + 19 34 1 + 21 22 1 + 21 23 1 + 21 24 1 + 24 25 1 + 24 26 1 + 24 30 1 + 26 27 1 + 26 28 1 + 26 29 1 + 30 31 1 + 30 32 1 + 30 33 1 + 34 35 1 + 34 36 1 + 36 37 1 + 36 38 1 + 38 39 1 + 38 40 1 + 38 55 1 + 40 41 1 + 40 42 1 + 40 43 1 + 43 44 1 + 43 53 1 + 44 45 1 + 44 46 1 + 46 47 1 + 46 48 1 + 48 49 1 + 48 51 1 + 49 50 1 + 51 52 1 + 51 53 1 + 53 54 1 + 55 56 1 + 55 57 1 + 57 58 1 + 57 59 1 + 59 60 1 + 59 61 1 + 59 74 1 + 61 62 1 + 61 63 1 + 61 67 1 + 63 64 1 + 63 65 1 + 63 66 1 + 67 68 1 + 67 69 1 + 67 70 1 + 70 71 1 + 70 72 1 + 70 73 1 + 74 75 1 + 74 76 1 + 76 77 1 + 76 78 1 + 78 79 1 + 78 80 1 + 78 91 1 + 80 81 1 + 80 82 1 + 80 83 1 + 83 84 1 + 83 85 1 + 83 86 1 + 86 87 1 + 86 88 1 + 88 89 1 + 88 90 1 + 91 92 1 + 91 93 1 + 93 94 1 + 93 95 1 + 95 96 1 + 95 97 1 + 95 115 1 + 97 98 1 + 97 99 1 + 97 100 1 + 100 101 1 + 100 114 1 + 101 102 1 + 101 103 1 + 103 104 1 + 103 105 1 + 105 106 1 + 105 114 1 + 106 107 1 + 106 108 1 + 108 109 1 + 108 110 1 + 110 111 1 + 110 112 1 + 112 113 1 + 112 114 1 + 115 116 1 + 115 117 1 + 117 118 1 + 117 119 1 + 119 120 1 + 119 121 1 + 119 134 1 + 121 122 1 + 121 123 1 + 121 124 1 + 124 125 1 + 124 126 1 + 124 130 1 + 126 127 1 + 126 128 1 + 126 129 1 + 130 131 1 + 130 132 1 + 130 133 1 + 134 135 1 + 134 136 1 + 136 137 1 + 136 138 1 + 138 139 1 + 138 140 1 + 138 156 1 + 140 141 1 + 140 142 1 + 140 143 1 + 143 144 1 + 143 145 1 + 143 146 1 + 146 147 1 + 146 148 1 + 146 149 1 + 149 150 1 + 149 151 1 + 149 152 1 + 152 153 1 + 152 154 1 + 152 155 1 + 156 157 1 + 156 158 1 + 158 159 1 + 158 160 1 + 160 161 1 + 160 162 1 + 160 168 1 + 162 163 1 + 162 164 1 + 162 165 1 + 165 166 1 + 165 167 1 + 168 169 1 + 168 170 1 + 170 171 1 + 170 172 1 + 172 173 1 + 172 174 1 + 172 175 1 + 175 176 1 + 175 177 1 + 177 178 1 + 177 179 1 + 179 180 1 + 179 181 1 + 179 182 1 + 182 183 1 + 182 184 1 + 184 185 1 + 184 194 1 + 185 186 1 + 185 187 1 + 185 188 1 + 188 189 1 + 188 190 1 + 188 191 1 + 191 192 1 + 191 193 1 + 191 194 1 + 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294 4 + 295 303 302 304 4 + +; Include Position restraint file +#ifdef POSRES +#include "posre.itp" +#endif + +; Include water topology +#include "amber99sb.ff/tip3p.itp" + +#ifdef POSRES_WATER +; Position restraint for each water oxygen +[ position_restraints ] +; i funct fcx fcy fcz + 1 1 1000 1000 1000 +#endif + +; Include topology for ions +#include "amber99sb.ff/ions.itp" + +[ system ] +; Name +TC5B in water + +[ molecules ] +; Compound #mols +Protein_chain_A 1 +SOL 3056 +CL 1 diff --git a/tests/context.py b/tests/context.py new file mode 100644 index 00000000..479a82e9 --- /dev/null +++ b/tests/context.py @@ -0,0 +1,3 @@ +import sys,os +sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), '..'))) +import rid \ No newline at end of file diff --git a/tests/dpdisp.log b/tests/dpdisp.log new file mode 100644 index 00000000..e69de29b diff --git a/tests/scrip_tt.py b/tests/scrip_tt.py new file mode 100644 index 00000000..e0577e8d --- /dev/null +++ b/tests/scrip_tt.py @@ -0,0 +1,18 @@ +# from context import ridkit +import glob, os +# ridkit.gen_rid.gen_rid('./tmp_rid', 'benchmark_mol', 'benchmark_json/rid_not_enough.json') +# ridkit.make_enhc.make_enhc(iter_index=0, +# json_file='/home/dongdong/wyz/ridkit-master/tests/benchmark_json/rid.json', +# graph_files=[], +# mol_dir='/home/dongdong/wyz/ridkit-master/tests/benchmark_mol', +# cv_file='/home/dongdong/wyz/ridkit-master/tests/benchmark_json/cv.json', +# base_dir='/home/dongdong/wyz/ridkit-master/tests/test_case/case_make_enhc') + + +# cwd = os.getcwd() +# os.chdir('/home/dongdong/wyz/refinement3_6w_320/R0968s2.run06/iter.000000/02.train/') +# file_list = glob.glob('*.pb') +os.chdir("/home/dongdong/wyz/ridkit-master/tests/test_case/case_make_enhc_iter1/iter.000000/02.train/") + +for ff in file_list: + os.system("touch {}".format(ff)) \ No newline at end of file diff --git a/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/000/conf.gro b/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/000/conf.gro new file mode 100644 index 00000000..2f667053 --- /dev/null +++ b/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/000/conf.gro @@ -0,0 +1,9476 @@ +TC5B in water + 9473 + 1ASN N 1 1.120 2.777 1.604 -0.6201 0.2837 0.1286 + 1ASN H1 2 1.019 2.783 1.601 -0.5687 1.3644 0.5561 + 1ASN H2 3 1.153 2.821 1.689 1.0401 0.0871 -0.3980 + 1ASN H3 4 1.161 2.838 1.535 1.5769 1.9049 2.8145 + 1ASN CA 5 1.168 2.638 1.579 0.2191 -0.0103 0.2400 + 1ASN HA 6 1.125 2.593 1.668 -1.8332 -1.8518 -1.6038 + 1ASN CB 7 1.106 2.584 1.452 0.2401 0.2985 0.6630 + 1ASN HB1 8 1.159 2.612 1.361 -0.9504 1.6209 0.3733 + 1ASN HB2 9 0.999 2.603 1.451 -0.2925 -2.3867 -2.0511 + 1ASN CG 10 1.113 2.433 1.472 0.0870 0.4633 0.9903 + 1ASN OD1 11 1.042 2.370 1.550 0.1301 -0.3259 0.2855 + 1ASN ND2 12 1.205 2.366 1.401 0.4309 0.6028 -0.7961 + 1ASN HD21 13 1.272 2.414 1.342 1.2710 -1.2210 -1.3453 + 1ASN HD22 14 1.222 2.269 1.424 5.5803 1.7282 0.7256 + 1ASN C 15 1.318 2.626 1.577 0.3732 -0.4514 -0.9065 + 1ASN O 16 1.362 2.526 1.628 0.5213 -0.7825 0.1721 + 2LEU N 17 1.388 2.728 1.523 -0.3547 -0.1980 -0.5603 + 2LEU H 18 1.345 2.810 1.483 0.6576 0.1328 -1.0069 + 2LEU CA 19 1.533 2.725 1.497 -0.4584 -0.3686 1.2633 + 2LEU HA 20 1.556 2.636 1.438 0.7515 2.6616 -3.0643 + 2LEU CB 21 1.566 2.829 1.389 -0.0831 0.3878 0.2438 + 2LEU HB1 22 1.487 2.817 1.315 2.2682 2.4597 -2.7386 + 2LEU HB2 23 1.659 2.802 1.340 -0.2791 -1.3193 0.7917 + 2LEU CG 24 1.568 2.974 1.437 0.3395 0.1510 -0.9432 + 2LEU HG 25 1.486 2.998 1.505 1.2657 1.2880 -0.1959 + 2LEU CD1 26 1.692 3.007 1.524 0.1025 0.2489 0.0084 + 2LEU HD11 27 1.668 2.984 1.628 0.1905 -0.2929 -0.0880 + 2LEU HD12 28 1.783 2.961 1.486 -0.3061 0.8661 -1.7743 + 2LEU HD13 29 1.707 3.114 1.516 -0.5369 0.3690 0.3310 + 2LEU CD2 30 1.569 3.074 1.323 -0.7748 -0.7214 0.3664 + 2LEU HD21 31 1.549 3.181 1.333 -1.9083 -0.7859 -1.0137 + 2LEU HD22 32 1.669 3.075 1.277 0.2388 2.3545 2.4601 + 2LEU HD23 33 1.493 3.032 1.257 -1.3688 -1.5016 1.5433 + 2LEU C 34 1.624 2.724 1.623 0.3777 -1.1878 -0.4136 + 2LEU O 35 1.742 2.689 1.611 0.6090 -0.2264 0.6847 + 3TYR N 36 1.575 2.761 1.739 -0.5983 -0.1989 -0.0916 + 3TYR H 37 1.482 2.801 1.745 -0.9165 -0.5517 -2.1884 + 3TYR CA 38 1.652 2.746 1.862 -0.6920 -0.1044 0.2664 + 3TYR HA 39 1.760 2.760 1.848 -0.9632 3.6825 1.3711 + 3TYR CB 40 1.615 2.858 1.960 -0.0739 -0.0484 0.4927 + 3TYR HB1 41 1.507 2.871 1.964 -0.5875 -2.7078 -2.6063 + 3TYR HB2 42 1.648 2.955 1.924 1.0948 -0.6156 -0.0188 + 3TYR CG 43 1.661 2.837 2.109 0.3788 0.6466 -0.6075 + 3TYR CD1 44 1.572 2.778 2.199 -0.0254 -0.6990 0.0749 + 3TYR HD1 45 1.488 2.723 2.160 -0.0130 0.9177 -2.3354 + 3TYR CE1 46 1.603 2.769 2.335 0.1504 0.4692 0.3918 + 3TYR HE1 47 1.533 2.729 2.408 0.6915 -0.6905 0.2730 + 3TYR CZ 48 1.735 2.816 2.379 0.2912 0.4293 0.6536 + 3TYR OH 49 1.767 2.801 2.507 -0.0234 -0.3806 0.1300 + 3TYR HH 50 1.843 2.853 2.533 1.7187 -1.3700 -2.7034 + 3TYR CE2 51 1.825 2.871 2.288 0.1244 0.0060 0.3138 + 3TYR HE2 52 1.924 2.903 2.317 -0.2599 1.4465 0.0487 + 3TYR CD2 53 1.782 2.885 2.156 -0.2822 0.0324 -0.0376 + 3TYR HD2 54 1.850 2.928 2.083 0.4881 -0.8467 0.1386 + 3TYR C 55 1.626 2.606 1.915 -0.0869 -0.3847 0.3314 + 3TYR O 56 1.718 2.542 1.967 0.1773 -1.0095 -0.0412 + 4ILE N 57 1.508 2.551 1.894 -0.1192 -0.5846 0.4933 + 4ILE H 58 1.444 2.599 1.832 0.3982 0.2361 0.5875 + 4ILE CA 59 1.495 2.410 1.917 -0.0087 0.0216 -0.2539 + 4ILE HA 60 1.535 2.406 2.019 2.6183 0.1701 -1.2297 + 4ILE CB 61 1.348 2.362 1.920 0.6304 0.1871 -0.6147 + 4ILE HB 62 1.298 2.414 1.839 -0.0461 -0.3534 -0.5472 + 4ILE CG2 63 1.331 2.206 1.893 -0.1702 -0.7206 0.0810 + 4ILE HG21 64 1.227 2.181 1.914 -0.5506 1.5689 1.0655 + 4ILE HG22 65 1.363 2.184 1.791 0.9725 0.1914 0.2305 + 4ILE HG23 66 1.394 2.150 1.961 1.2334 -1.2055 -1.6002 + 4ILE CG1 67 1.262 2.409 2.038 -0.3530 0.3890 -0.6077 + 4ILE HG11 68 1.161 2.370 2.024 -1.4941 3.3117 -0.8927 + 4ILE HG12 69 1.257 2.518 2.044 -0.3100 0.3419 0.3131 + 4ILE CD 70 1.319 2.363 2.172 0.3303 -0.2073 -0.6480 + 4ILE HD1 71 1.262 2.398 2.258 -0.8631 -1.2498 -1.0033 + 4ILE HD2 72 1.337 2.255 2.169 0.1797 -0.2169 -1.3469 + 4ILE HD3 73 1.415 2.415 2.180 -1.2155 2.3935 1.5835 + 4ILE C 74 1.590 2.326 1.829 -0.5824 0.4488 -0.1795 + 4ILE O 75 1.663 2.237 1.877 -0.1599 0.6574 0.2925 + 5GLN N 76 1.600 2.363 1.702 -0.3124 -0.1908 -0.2418 + 5GLN H 77 1.539 2.425 1.650 0.8470 0.8208 -0.4124 + 5GLN CA 78 1.685 2.288 1.610 -0.6444 0.0563 -0.9613 + 5GLN HA 79 1.663 2.181 1.614 0.4796 -0.1668 -0.4660 + 5GLN CB 80 1.645 2.336 1.471 0.3501 -0.7326 0.4093 + 5GLN HB1 81 1.673 2.441 1.461 1.1812 -1.0109 -0.2115 + 5GLN HB2 82 1.538 2.328 1.454 0.3959 -1.2630 0.3827 + 5GLN CG 83 1.711 2.260 1.356 0.1198 0.3377 -0.1474 + 5GLN HG1 84 1.818 2.276 1.365 0.0561 0.3050 0.7126 + 5GLN HG2 85 1.685 2.291 1.255 0.9372 0.3581 -0.3508 + 5GLN CD 86 1.699 2.104 1.367 0.3217 -0.2519 0.4393 + 5GLN OE1 87 1.591 2.053 1.390 0.2138 -0.2487 0.6958 + 5GLN NE2 88 1.809 2.026 1.363 0.0863 -0.1630 -0.4786 + 5GLN HE21 89 1.901 2.067 1.370 0.1764 -0.2407 -1.1561 + 5GLN HE22 90 1.798 1.926 1.362 0.0815 -0.1840 1.4526 + 5GLN C 91 1.835 2.305 1.637 0.2930 0.0894 -0.9199 + 5GLN O 92 1.916 2.208 1.605 -0.2397 -0.2381 -0.4353 + 6TRP N 93 1.880 2.420 1.686 -0.4164 0.3746 -0.0131 + 6TRP H 94 1.819 2.500 1.672 -2.1980 -0.7648 1.0687 + 6TRP CA 95 2.009 2.439 1.744 -0.1222 0.0715 0.3007 + 6TRP HA 96 2.082 2.411 1.668 -2.5750 0.9523 -2.4293 + 6TRP CB 97 2.033 2.587 1.767 -0.5089 0.0182 -0.0627 + 6TRP HB1 98 1.948 2.627 1.822 -0.3755 -0.9798 0.8996 + 6TRP HB2 99 2.029 2.631 1.668 -0.4630 -0.8204 -0.4439 + 6TRP CG 100 2.162 2.624 1.835 -0.5185 0.1998 -0.8424 + 6TRP CD1 101 2.268 2.661 1.770 -0.3338 -0.9326 0.2487 + 6TRP HD1 102 2.270 2.666 1.662 -1.0560 -0.5838 0.2477 + 6TRP NE1 103 2.366 2.691 1.855 0.5288 -0.5728 0.7138 + 6TRP HE1 104 2.458 2.727 1.834 0.6815 -0.8900 0.8268 + 6TRP CE2 105 2.326 2.674 1.988 -0.1355 -1.0867 0.0959 + 6TRP CZ2 106 2.390 2.681 2.110 -0.0223 -0.0772 0.0068 + 6TRP HZ2 107 2.493 2.711 2.118 0.0169 0.5503 -2.4993 + 6TRP CH2 108 2.319 2.650 2.227 0.4484 -0.7287 -0.4951 + 6TRP HH2 109 2.360 2.667 2.326 0.1779 -0.4456 -0.4327 + 6TRP CZ3 110 2.182 2.624 2.221 -0.1543 0.1269 -0.3014 + 6TRP HZ3 111 2.121 2.619 2.310 1.9741 2.1015 1.3504 + 6TRP CE3 112 2.119 2.607 2.098 -0.5257 0.1883 0.1247 + 6TRP HE3 113 2.017 2.571 2.101 -0.3672 -0.5102 -2.0950 + 6TRP CD2 114 2.190 2.629 1.979 0.5470 -0.2996 0.3315 + 6TRP C 115 2.037 2.352 1.872 0.4239 0.0987 0.3560 + 6TRP O 116 2.139 2.286 1.894 -0.1175 0.0325 0.2237 + 7LEU N 117 1.930 2.342 1.955 0.1692 -0.0661 0.7264 + 7LEU H 118 1.850 2.400 1.935 -0.5864 -1.2632 0.2346 + 7LEU CA 119 1.930 2.279 2.083 0.4129 -0.5378 0.3986 + 7LEU HA 120 2.021 2.311 2.135 -0.6794 0.2514 1.8485 + 7LEU CB 121 1.811 2.322 2.172 -0.0899 -0.7174 0.0627 + 7LEU HB1 122 1.720 2.301 2.117 2.4795 -2.4881 -3.7439 + 7LEU HB2 123 1.815 2.430 2.183 -0.6381 -0.8720 2.1092 + 7LEU CG 124 1.814 2.256 2.310 0.8375 -0.4696 -0.3050 + 7LEU HG 125 1.799 2.150 2.290 -1.8601 0.0495 -1.3169 + 7LEU CD1 126 1.949 2.296 2.381 -0.3362 0.0231 0.1938 + 7LEU HD11 127 1.936 2.270 2.486 -0.2536 1.9859 0.6999 + 7LEU HD12 128 2.035 2.239 2.345 -0.7957 0.2220 -1.2639 + 7LEU HD13 129 1.966 2.403 2.376 -1.2501 0.0964 -2.6074 + 7LEU CD2 130 1.705 2.313 2.399 -0.7971 -0.1801 1.1401 + 7LEU HD21 131 1.680 2.238 2.474 1.7397 -2.3053 -0.0745 + 7LEU HD22 132 1.736 2.407 2.446 -0.5319 -0.5761 1.7714 + 7LEU HD23 133 1.611 2.333 2.348 -0.0264 1.4982 0.3352 + 7LEU C 134 1.929 2.126 2.065 0.0865 -0.0733 -0.4135 + 7LEU O 135 1.999 2.059 2.141 0.2676 0.4981 -0.0511 + 8LYS N 136 1.853 2.070 1.968 -0.3590 0.0820 -0.3972 + 8LYS H 137 1.798 2.123 1.902 -0.6837 -0.8351 -0.8675 + 8LYS CA 138 1.851 1.922 1.957 0.7452 -0.4942 -0.6778 + 8LYS HA 139 1.878 1.882 2.055 1.5856 -1.1442 -1.1693 + 8LYS CB 140 1.708 1.867 1.922 -0.0585 0.2158 1.0440 + 8LYS HB1 141 1.643 1.915 1.995 -1.3352 -1.0382 0.7678 + 8LYS HB2 142 1.701 1.758 1.928 0.7025 0.0779 -0.5538 + 8LYS CG 143 1.661 1.906 1.780 0.6693 0.2761 0.0887 + 8LYS HG1 144 1.720 1.841 1.716 -1.7366 -0.0427 -1.8438 + 8LYS HG2 145 1.684 2.009 1.753 0.8282 0.3494 0.5022 + 8LYS CD 146 1.505 1.871 1.767 0.5497 -0.0215 -0.5448 + 8LYS HD1 147 1.459 1.936 1.842 3.3239 -1.0650 2.1811 + 8LYS HD2 148 1.471 1.771 1.794 -0.1828 -0.4615 -2.9850 + 8LYS CE 149 1.447 1.922 1.635 -0.6762 0.1803 -0.0892 + 8LYS HE1 150 1.486 2.024 1.633 -1.4558 0.4717 -0.4840 + 8LYS HE2 151 1.338 1.925 1.645 -0.8055 -3.4677 0.0929 + 8LYS NZ 152 1.482 1.830 1.526 -0.3981 -0.3640 0.1966 + 8LYS HZ1 153 1.431 1.743 1.522 -3.1644 1.2249 -0.4184 + 8LYS HZ2 154 1.474 1.871 1.434 -2.1265 -1.2564 -0.0662 + 8LYS HZ3 155 1.580 1.807 1.533 -0.8783 -3.2573 -1.7800 + 8LYS C 156 1.953 1.861 1.866 -0.2009 0.4899 -0.0239 + 8LYS O 157 1.990 1.749 1.878 0.1722 0.3986 -0.2709 + 9ASP N 158 2.011 1.950 1.787 0.4096 0.2529 -0.2241 + 9ASP H 159 1.988 2.048 1.801 1.4209 0.5447 -0.5870 + 9ASP CA 160 2.148 1.927 1.734 -0.1794 -1.0096 0.2157 + 9ASP HA 161 2.142 1.831 1.683 1.2673 -1.5277 0.9765 + 9ASP CB 162 2.196 2.037 1.636 0.7112 0.2942 -0.1027 + 9ASP HB1 163 2.194 2.134 1.687 -0.3998 0.9822 -1.3976 + 9ASP HB2 164 2.117 2.042 1.561 0.4408 0.5053 0.1907 + 9ASP CG 165 2.329 2.005 1.563 0.1553 0.4248 -0.4755 + 9ASP OD1 166 2.340 1.904 1.494 -0.2231 -0.3584 -0.4000 + 9ASP OD2 167 2.430 2.084 1.578 0.4167 0.5027 0.2556 + 9ASP C 168 2.248 1.905 1.853 0.1030 -0.0218 -0.3261 + 9ASP O 169 2.336 1.819 1.851 -0.2910 -0.2499 0.3530 + 10GLY N 170 2.224 1.971 1.965 0.6762 -0.0136 0.1242 + 10GLY H 171 2.141 2.029 1.959 0.4168 -0.5533 -1.7616 + 10GLY CA 172 2.290 1.956 2.095 0.3911 -1.2923 0.2538 + 10GLY HA1 173 2.381 1.897 2.082 0.3838 -1.3285 0.3647 + 10GLY HA2 174 2.221 1.895 2.155 1.7462 -1.6329 1.4964 + 10GLY C 175 2.323 2.090 2.160 0.2386 0.4802 -0.0372 + 10GLY O 176 2.349 2.086 2.276 -0.1291 -0.4966 0.7450 + 11GLY N 177 2.314 2.208 2.095 0.0311 0.4190 0.2879 + 11GLY H 178 2.294 2.207 1.996 0.1502 -1.9031 0.2700 + 11GLY CA 179 2.311 2.339 2.163 -0.0460 -0.2737 -0.5169 + 11GLY HA1 180 2.215 2.345 2.215 0.5228 -1.9372 0.7928 + 11GLY HA2 181 2.309 2.410 2.081 1.3160 -1.3023 -1.4502 + 11GLY C 182 2.433 2.366 2.256 -0.6781 0.3759 -0.1285 + 11GLY O 183 2.539 2.397 2.208 0.1800 -0.1511 0.4126 + 12PRO N 184 2.423 2.348 2.389 -0.3681 -0.7382 -0.2867 + 12PRO CD 185 2.299 2.354 2.471 -0.6170 -0.1911 0.7016 + 12PRO HD1 186 2.251 2.256 2.471 -0.5290 -0.2608 2.6161 + 12PRO HD2 187 2.231 2.432 2.438 0.0872 0.7904 1.5149 + 12PRO CG 188 2.345 2.383 2.614 -0.8579 0.1785 -0.3151 + 12PRO HG1 189 2.279 2.357 2.697 0.2793 2.0070 1.1854 + 12PRO HG2 190 2.362 2.490 2.617 2.8110 -0.3436 -0.5275 + 12PRO CB 191 2.481 2.327 2.614 1.0649 0.0451 0.1426 + 12PRO HB1 192 2.466 2.219 2.614 -0.5813 0.2590 0.8924 + 12PRO HB2 193 2.543 2.366 2.694 0.2829 1.5049 0.0516 + 12PRO CA 194 2.542 2.356 2.476 0.6617 0.1966 -0.8277 + 12PRO HA 195 2.578 2.459 2.478 0.6385 0.2381 -2.0204 + 12PRO C 196 2.656 2.261 2.435 -0.3712 0.6488 0.3163 + 12PRO O 197 2.775 2.299 2.437 -0.1758 0.1537 0.4817 + 13SER N 198 2.623 2.139 2.393 -0.0950 0.3053 -0.2375 + 13SER H 199 2.528 2.105 2.395 -0.2412 0.7539 0.6326 + 13SER CA 200 2.717 2.043 2.333 0.5647 0.1231 0.5784 + 13SER HA 201 2.790 2.013 2.408 3.0195 2.4487 -0.7878 + 13SER CB 202 2.632 1.924 2.286 0.1727 -0.5215 0.5248 + 13SER HB1 203 2.695 1.837 2.263 -0.6545 -0.7930 -0.7995 + 13SER HB2 204 2.578 1.944 2.193 1.2646 0.6900 0.1366 + 13SER OG 205 2.546 1.883 2.386 0.2321 -0.0838 -0.1318 + 13SER HG 206 2.496 1.813 2.343 -0.4942 0.1502 0.3384 + 13SER C 207 2.802 2.094 2.214 0.0526 -0.3097 0.2914 + 13SER O 208 2.895 2.029 2.167 0.5705 -0.4885 0.1387 + 14SER N 209 2.765 2.212 2.157 0.4474 -0.4783 -0.1094 + 14SER H 210 2.684 2.259 2.194 1.6060 1.2794 0.2590 + 14SER CA 211 2.838 2.273 2.041 0.1211 -0.4045 0.1211 + 14SER HA 212 2.890 2.190 1.992 1.5963 1.8518 -2.2758 + 14SER CB 213 2.740 2.323 1.938 0.5279 -0.6496 -0.3145 + 14SER HB1 214 2.798 2.340 1.847 -0.2323 0.1702 -0.6530 + 14SER HB2 215 2.695 2.416 1.973 0.1965 -0.7393 -0.5044 + 14SER OG 216 2.644 2.230 1.908 -0.1126 0.4488 -0.3392 + 14SER HG 217 2.570 2.280 1.872 -0.1490 0.9337 0.3986 + 14SER C 218 2.938 2.384 2.070 0.3717 0.1350 0.1852 + 14SER O 219 3.009 2.434 1.978 0.3626 -0.0965 -0.9031 + 15GLY N 220 2.944 2.418 2.199 -0.5088 0.5079 -0.3292 + 15GLY H 221 2.888 2.365 2.264 -0.5245 -1.1335 -1.6437 + 15GLY CA 222 3.033 2.527 2.247 -0.1307 0.2995 0.2690 + 15GLY HA1 223 3.130 2.506 2.201 0.0323 0.1784 0.6662 + 15GLY HA2 224 3.046 2.528 2.355 0.1990 -1.9876 0.2758 + 15GLY C 225 2.989 2.665 2.207 -0.4795 0.0271 0.7101 + 15GLY O 226 3.000 2.754 2.288 -0.2859 0.1922 -0.2053 + 16ARG N 227 2.939 2.690 2.082 0.6883 0.6532 -0.4567 + 16ARG H 228 2.942 2.610 2.020 0.1711 -0.8558 1.3943 + 16ARG CA 229 2.908 2.822 2.026 0.5777 0.1057 -0.3756 + 16ARG HA 230 2.989 2.891 2.049 0.7706 0.6667 -2.5629 + 16ARG CB 231 2.898 2.814 1.874 0.3308 0.0905 0.2536 + 16ARG HB1 232 2.988 2.760 1.844 -0.1137 -0.9563 0.7758 + 16ARG HB2 233 2.906 2.910 1.822 -0.7767 -0.8299 -1.6762 + 16ARG CG 234 2.786 2.732 1.823 -0.0177 -0.0397 -0.4488 + 16ARG HG1 235 2.710 2.730 1.901 0.2563 -1.4527 -0.2044 + 16ARG HG2 236 2.818 2.629 1.808 -1.8109 -0.6459 -0.2794 + 16ARG CD 237 2.730 2.793 1.692 -0.0147 0.2696 0.3729 + 16ARG HD1 238 2.717 2.901 1.699 -3.9739 -0.3018 3.4062 + 16ARG HD2 239 2.633 2.745 1.679 0.9040 -0.9825 -2.1489 + 16ARG NE 240 2.823 2.780 1.578 0.5961 1.3316 0.1434 + 16ARG HE 241 2.912 2.736 1.596 0.7067 1.5617 0.1612 + 16ARG CZ 242 2.794 2.817 1.449 -0.6763 0.2280 0.3767 + 16ARG NH1 243 2.684 2.877 1.424 0.6247 0.3381 0.0919 + 16ARG HH11 244 2.622 2.896 1.501 1.1795 -0.7262 0.8038 + 16ARG HH12 245 2.661 2.912 1.332 -0.9873 -0.6697 0.1038 + 16ARG NH2 246 2.881 2.783 1.362 0.0999 0.1402 -0.4236 + 16ARG HH21 247 2.976 2.755 1.378 0.2358 1.0568 0.4103 + 16ARG HH22 248 2.847 2.778 1.267 0.7379 -1.8361 -0.5633 + 16ARG C 249 2.785 2.891 2.091 0.1398 -0.7753 0.7313 + 16ARG O 250 2.726 2.832 2.183 -0.5172 -0.3534 -0.3137 + 17PRO N 251 2.758 3.018 2.071 -0.4966 -0.2092 -0.1332 + 17PRO CD 252 2.836 3.109 1.994 0.8054 -0.4983 -0.1247 + 17PRO HD1 253 2.822 3.093 1.887 -1.9539 1.1506 -0.0592 + 17PRO HD2 254 2.938 3.096 2.031 1.5617 0.3542 -1.8434 + 17PRO CG 255 2.786 3.247 2.046 -0.2356 0.5754 0.4922 + 17PRO HG1 256 2.800 3.316 1.963 0.1725 -2.0873 -1.7175 + 17PRO HG2 257 2.860 3.264 2.125 -0.8117 -3.2581 1.9670 + 17PRO CB 258 2.650 3.234 2.104 0.2739 -0.1146 0.9033 + 17PRO HB1 259 2.583 3.266 2.025 0.2513 2.7224 2.0245 + 17PRO HB2 260 2.632 3.283 2.200 -2.5115 -2.1495 1.4841 + 17PRO CA 261 2.635 3.082 2.119 -0.5777 0.5658 -0.0550 + 17PRO HA 262 2.626 3.060 2.225 -2.8263 2.3748 0.1839 + 17PRO C 263 2.512 3.030 2.043 -0.1368 -0.1682 -0.1018 + 17PRO O 264 2.531 2.995 1.926 -0.4220 -0.1324 -0.4565 + 18PRO N 265 2.397 3.040 2.108 0.3226 0.2200 -0.0197 + 18PRO CD 266 2.385 3.044 2.248 0.9798 0.1239 -0.5349 + 18PRO HD1 267 2.401 3.148 2.278 -0.1140 0.4166 -0.9212 + 18PRO HD2 268 2.453 2.972 2.294 -0.8158 -1.1032 0.2383 + 18PRO CG 269 2.241 3.009 2.271 -0.8243 -0.3982 -0.9866 + 18PRO HG1 270 2.198 3.069 2.352 -0.8840 0.1214 -1.4038 + 18PRO HG2 271 2.234 2.909 2.316 0.2321 -0.0659 -0.0485 + 18PRO CB 272 2.162 3.031 2.143 -0.4415 0.3790 -0.2021 + 18PRO HB1 273 2.118 3.130 2.151 0.2187 0.6183 0.5681 + 18PRO HB2 274 2.089 2.953 2.124 0.7448 -0.5334 -1.1037 + 18PRO CA 275 2.268 3.014 2.044 -0.0434 0.0999 0.5157 + 18PRO HA 276 2.269 2.910 2.013 -1.0183 -0.1943 1.4384 + 18PRO C 277 2.240 3.113 1.929 0.4188 0.6719 0.4524 + 18PRO O 278 2.283 3.225 1.946 -0.1282 0.2295 -0.0227 + 19PRO N 279 2.163 3.087 1.829 0.5972 -0.0960 -0.1255 + 19PRO CD 280 2.084 2.968 1.807 -1.0290 1.0501 -0.6465 + 19PRO HD1 281 2.027 2.935 1.894 0.3491 0.9367 0.2408 + 19PRO HD2 282 2.146 2.892 1.760 0.9509 0.3798 2.8646 + 19PRO CG 283 1.990 3.005 1.695 -0.0903 -0.7628 0.3783 + 19PRO HG1 284 1.915 3.068 1.743 -1.2936 -2.8246 1.2401 + 19PRO HG2 285 1.954 2.923 1.634 -1.8966 -0.6106 1.2233 + 19PRO CB 286 2.076 3.098 1.609 -0.6148 -0.3746 0.1006 + 19PRO HB1 287 2.013 3.160 1.546 0.1761 0.3594 0.0280 + 19PRO HB2 288 2.147 3.038 1.552 -2.4344 -2.7868 0.2739 + 19PRO CA 289 2.156 3.175 1.712 0.4380 0.2885 -0.0078 + 19PRO HA 290 2.257 3.193 1.675 -0.1539 3.1301 -0.3998 + 19PRO C 291 2.078 3.304 1.744 0.0481 -0.2793 -0.0736 + 19PRO O 292 1.991 3.309 1.829 0.5706 0.2869 -0.4377 + 20SER N 293 2.117 3.409 1.667 0.4231 0.2464 0.2888 + 20SER H 294 2.187 3.398 1.595 -0.4690 -1.2296 -0.3918 + 20SER CA 295 2.040 3.535 1.664 -0.2840 0.7274 0.3613 + 20SER HA 296 1.933 3.513 1.673 -0.3503 0.6664 -0.5064 + 20SER CB 297 2.086 3.636 1.774 -0.0284 0.4446 -0.2641 + 20SER HB1 298 2.034 3.732 1.771 -2.8047 -1.0402 -1.2067 + 20SER HB2 299 2.192 3.659 1.760 -0.5753 3.9058 0.7054 + 20SER OG 300 2.047 3.575 1.894 0.4991 0.4855 0.3349 + 20SER HG 301 2.024 3.485 1.869 -2.6297 1.8528 -1.9467 + 20SER C 302 2.047 3.609 1.530 0.0597 -0.3618 0.4829 + 20SER OC1 303 1.949 3.673 1.492 0.4147 0.0917 -0.1419 + 20SER OC2 304 2.151 3.600 1.460 0.0057 0.1028 -0.6370 + 21SOL OW 305 0.989 1.410 4.516 -0.0457 0.3612 -0.0498 + 21SOL HW1 306 0.928 1.384 4.585 -0.1133 -1.5430 -0.7967 + 21SOL HW2 307 1.024 1.327 4.483 0.4979 1.2795 -1.8242 + 22SOL OW 308 4.349 0.121 1.807 0.2788 -0.1783 0.2903 + 22SOL HW1 309 4.306 0.147 1.888 0.6007 0.6225 0.2037 + 22SOL HW2 310 4.382 0.202 1.769 0.7135 -0.6248 -0.3138 + 23SOL OW 311 4.562 2.054 0.733 -0.0243 0.4465 -0.1103 + 23SOL HW1 312 4.547 2.014 0.647 0.5289 -0.5674 0.2593 + 23SOL HW2 313 4.535 2.145 0.722 0.0919 0.3355 -1.3714 + 24SOL OW 314 4.398 0.246 1.190 0.1710 0.4437 0.0657 + 24SOL HW1 315 4.325 0.185 1.200 0.4011 0.0518 -0.5482 + 24SOL HW2 316 4.472 0.202 1.231 0.7061 -0.4038 -1.7224 + 25SOL OW 317 1.899 2.218 1.114 0.2188 0.3369 -0.5350 + 25SOL HW1 318 1.922 2.273 1.039 1.7027 0.0372 -0.3197 + 25SOL HW2 319 1.961 2.244 1.182 -0.7913 0.2569 0.4369 + 26SOL OW 320 0.618 1.462 1.770 0.4631 -0.2490 -0.6869 + 26SOL HW1 321 0.575 1.482 1.853 0.6163 -1.4905 -0.2944 + 26SOL HW2 322 0.702 1.425 1.796 0.3202 -1.0642 -1.3949 + 27SOL OW 323 3.947 0.098 4.444 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OW 359 1.025 0.906 1.200 0.2875 -0.0373 0.5628 + 39SOL HW1 360 1.001 0.813 1.197 -1.4804 0.4202 0.4813 + 39SOL HW2 361 1.023 0.934 1.109 1.6652 -0.1032 0.4908 + 40SOL OW 362 0.687 0.697 0.555 0.5552 -0.1655 -0.8742 + 40SOL HW1 363 0.600 0.682 0.590 0.2852 -1.6454 -2.1235 + 40SOL HW2 364 0.673 0.716 0.462 1.8133 -4.9358 -2.1703 + 41SOL OW 365 0.896 0.688 4.058 -0.1320 -0.6686 0.6229 + 41SOL HW1 366 0.920 0.631 4.131 1.6602 -2.0712 -1.0445 + 41SOL HW2 367 0.802 0.671 4.045 -0.4885 -0.3869 2.5707 + 42SOL OW 368 1.902 0.587 1.984 -0.0929 0.9206 -0.6871 + 42SOL HW1 369 1.950 0.548 2.057 0.0103 -0.0406 -1.2656 + 42SOL HW2 370 1.886 0.677 2.012 -0.9548 0.2876 0.9711 + 43SOL OW 371 4.279 4.361 1.521 -0.1744 0.1332 0.6037 + 43SOL HW1 372 4.216 4.289 1.512 0.0909 -0.1155 0.7437 + 43SOL HW2 373 4.244 4.414 1.593 -0.8781 0.6692 -0.1216 + 44SOL OW 374 2.584 1.713 4.399 -0.1072 0.6271 -0.1127 + 44SOL HW1 375 2.670 1.678 4.420 0.4115 0.6367 -2.1100 + 44SOL HW2 376 2.599 1.771 4.325 -1.6340 1.6795 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2466 0.930 2.821 0.395 -0.5931 -0.0625 0.6911 + 741SOL HW2 2467 0.824 2.911 0.336 0.7348 0.2997 -1.2003 + 742SOL OW 2468 1.592 3.542 0.435 -0.8542 -0.2586 -0.3185 + 742SOL HW1 2469 1.615 3.569 0.524 0.4514 -1.4010 -0.2929 + 742SOL HW2 2470 1.537 3.464 0.447 -0.3867 -0.6194 -0.5185 + 743SOL OW 2471 1.577 2.461 0.222 0.1638 0.1817 0.1195 + 743SOL HW1 2472 1.617 2.525 0.280 -1.0261 -0.2004 1.3988 + 743SOL HW2 2473 1.651 2.422 0.174 0.9694 1.8424 -0.0224 + 744SOL OW 2474 0.719 2.886 1.240 0.4367 0.2189 -0.4475 + 744SOL HW1 2475 0.720 2.980 1.223 1.8133 0.5298 1.1555 + 744SOL HW2 2476 0.626 2.863 1.244 -0.0469 2.3897 3.4348 + 745SOL OW 2477 2.054 1.811 0.708 0.6287 -0.3058 0.2589 + 745SOL HW1 2478 2.060 1.756 0.630 0.5371 1.1709 -0.8152 + 745SOL HW2 2479 2.121 1.776 0.767 1.6048 -0.6143 -1.0008 + 746SOL OW 2480 3.745 2.166 0.421 -0.0169 0.0789 0.1944 + 746SOL HW1 2481 3.737 2.258 0.444 -0.3652 0.1311 -0.1069 + 746SOL HW2 2482 3.838 2.147 0.424 -0.1386 -0.1942 2.6332 + 747SOL OW 2483 4.370 3.061 3.943 0.2342 -0.0381 0.0576 + 747SOL HW1 2484 4.328 2.998 4.002 1.2740 -2.0021 -1.2777 + 747SOL HW2 2485 4.447 3.090 3.991 -0.3668 0.4185 0.7688 + 748SOL OW 2486 4.441 2.515 1.831 0.1052 0.1675 0.0314 + 748SOL HW1 2487 4.473 2.514 1.921 0.7767 -0.3963 -0.2057 + 748SOL HW2 2488 4.516 2.544 1.779 0.3087 -1.3198 -0.5491 + 749SOL OW 2489 4.295 0.569 4.561 0.0676 0.3845 -0.1186 + 749SOL HW1 2490 4.305 0.475 4.541 -0.7535 0.5550 -1.4326 + 749SOL HW2 2491 4.327 0.578 4.650 1.9984 -0.8138 -0.6450 + 750SOL OW 2492 1.180 3.224 1.463 0.4461 -0.0868 0.1260 + 750SOL HW1 2493 1.129 3.199 1.387 -1.9896 1.4548 1.1989 + 750SOL HW2 2494 1.182 3.319 1.461 -0.7873 0.0434 2.6687 + 751SOL OW 2495 4.077 3.300 2.526 0.3850 -0.4598 0.1376 + 751SOL HW1 2496 4.146 3.366 2.533 -1.6813 1.7524 0.1449 + 751SOL HW2 2497 4.008 3.330 2.584 -1.2207 -1.8652 -0.9738 + 752SOL OW 2498 1.663 3.198 3.472 0.3576 0.4224 -0.0566 + 752SOL HW1 2499 1.571 3.186 3.496 -0.0875 0.6418 -1.5822 + 752SOL HW2 2500 1.706 3.227 3.553 -0.8709 0.1322 0.7095 + 753SOL OW 2501 0.391 2.817 2.060 0.2977 -0.3432 0.5573 + 753SOL HW1 2502 0.348 2.732 2.066 -0.4762 -0.0120 -0.2218 + 753SOL HW2 2503 0.483 2.797 2.043 -0.0788 -1.0013 -0.6810 + 754SOL OW 2504 0.489 2.611 2.766 -0.6353 -0.1360 -0.0450 + 754SOL HW1 2505 0.421 2.604 2.833 0.0828 -2.0594 0.5197 + 754SOL HW2 2506 0.562 2.655 2.810 -0.4504 -0.6940 0.2062 + 755SOL OW 2507 0.075 4.052 3.470 -0.1164 -0.2354 0.4617 + 755SOL HW1 2508 0.088 4.070 3.377 -0.5940 -0.9039 0.2607 + 755SOL HW2 2509 0.110 4.129 3.514 0.1539 0.0685 -0.2682 + 756SOL OW 2510 4.281 1.228 1.549 0.0155 -0.7103 -0.5246 + 756SOL HW1 2511 4.255 1.201 1.461 0.4182 -2.5882 -0.0924 + 756SOL HW2 2512 4.369 1.191 1.560 -0.8576 -2.3025 1.4291 + 757SOL OW 2513 0.925 2.232 4.093 -0.4596 -0.0501 0.2307 + 757SOL HW1 2514 1.018 2.252 4.103 -0.6415 1.3418 -0.7367 + 757SOL HW2 2515 0.914 2.148 4.137 1.0982 0.1447 1.0322 + 758SOL OW 2516 4.554 3.734 2.719 -0.2610 0.1521 -0.5228 + 758SOL HW1 2517 4.582 3.674 2.650 1.9709 0.2838 0.2366 + 758SOL HW2 2518 4.573 3.688 2.800 -2.0923 0.3479 0.0401 + 759SOL OW 2519 1.631 2.913 3.047 -0.1998 0.2109 -0.1902 + 759SOL HW1 2520 1.559 2.895 2.988 0.5022 -2.1893 -0.3488 + 759SOL HW2 2521 1.658 3.003 3.026 -1.9225 0.4585 -1.3878 + 760SOL OW 2522 0.547 2.417 2.595 0.7319 0.5117 -0.2699 + 760SOL HW1 2523 0.572 2.379 2.679 -0.9897 -0.1968 -0.0664 + 760SOL HW2 2524 0.496 2.494 2.618 -0.6297 -0.2687 -0.6569 + 761SOL OW 2525 0.386 3.054 1.950 0.4839 -0.0107 -0.0017 + 761SOL HW1 2526 0.406 3.026 1.860 -0.2365 1.0846 -0.5206 + 761SOL HW2 2527 0.373 2.973 1.998 3.3092 -0.7019 -0.2933 + 762SOL OW 2528 0.943 3.416 3.037 -0.1043 -0.3120 0.0558 + 762SOL HW1 2529 1.000 3.349 3.000 1.2019 1.3068 -0.9149 + 762SOL HW2 2530 0.975 3.430 3.125 0.0616 -0.4601 0.0181 + 763SOL OW 2531 3.996 4.003 1.903 0.1262 -0.1387 -0.7271 + 763SOL HW1 2532 4.077 4.044 1.933 0.2614 0.6243 -2.0697 + 763SOL HW2 2533 3.954 3.970 1.983 1.7726 -0.5859 -0.0367 + 764SOL OW 2534 0.813 3.083 3.078 0.3614 -0.2147 0.1036 + 764SOL HW1 2535 0.875 3.108 3.010 -0.0137 -1.3607 -0.6812 + 764SOL HW2 2536 0.764 3.163 3.096 0.5713 0.1470 -0.8727 + 765SOL OW 2537 0.273 3.806 4.474 -0.1254 -0.1293 0.4174 + 765SOL HW1 2538 0.217 3.839 4.403 1.0802 1.6328 0.2803 + 765SOL HW2 2539 0.211 3.772 4.539 -1.2557 -1.2671 -1.2158 + 766SOL OW 2540 3.952 2.893 2.646 -0.2885 0.1120 0.1393 + 766SOL HW1 2541 3.935 2.944 2.567 1.0873 -0.2173 -0.3876 + 766SOL HW2 2542 4.045 2.906 2.664 -0.4396 -0.3403 1.3366 + 767SOL OW 2543 1.381 2.309 3.777 -0.2379 0.2369 0.2270 + 767SOL HW1 2544 1.422 2.233 3.737 -0.1054 -0.3208 1.4094 + 767SOL HW2 2545 1.451 2.374 3.783 0.4450 -0.6580 2.0946 + 768SOL OW 2546 4.185 2.427 1.542 -0.1425 0.0727 0.1239 + 768SOL HW1 2547 4.103 2.401 1.501 -0.5811 -1.0230 1.6495 + 768SOL HW2 2548 4.172 2.519 1.566 -0.7051 0.0690 -0.1665 + 769SOL OW 2549 3.038 4.251 0.026 -0.1832 -0.3535 -0.4507 + 769SOL HW1 2550 3.019 4.250 0.120 -1.0959 -0.6423 -0.6356 + 769SOL HW2 2551 2.957 4.220 -0.015 0.6232 -1.3865 -1.2713 + 770SOL OW 2552 0.538 3.569 3.065 0.4484 0.3254 0.1061 + 770SOL HW1 2553 0.466 3.506 3.069 0.0776 0.6968 -0.6422 + 770SOL HW2 2554 0.563 3.571 2.973 0.9848 0.6845 0.2586 + 771SOL OW 2555 3.599 1.871 3.020 -0.2417 0.2400 0.2603 + 771SOL HW1 2556 3.675 1.910 2.978 0.2044 -0.1713 0.6822 + 771SOL HW2 2557 3.599 1.780 2.992 0.0665 -0.0434 1.1487 + 772SOL OW 2558 0.197 2.452 2.800 -0.0611 -0.0920 0.1097 + 772SOL HW1 2559 0.156 2.495 2.875 1.3335 2.2047 -0.4001 + 772SOL HW2 2560 0.239 2.374 2.837 -0.9403 0.0349 1.3992 + 773SOL OW 2561 1.550 2.375 4.070 0.0352 -0.2657 0.3431 + 773SOL HW1 2562 1.563 2.459 4.025 -0.4422 -0.6759 -0.5603 + 773SOL HW2 2563 1.458 2.375 4.095 0.3165 -0.0039 1.4147 + 774SOL OW 2564 0.582 2.675 3.857 0.0961 0.5608 0.0208 + 774SOL HW1 2565 0.524 2.611 3.817 0.3460 0.2847 0.1052 + 774SOL HW2 2566 0.524 2.746 3.884 -0.0282 0.9472 -1.2156 + 775SOL OW 2567 0.818 4.010 2.337 0.5648 0.8874 -0.2163 + 775SOL HW1 2568 0.897 4.053 2.368 0.5772 0.7560 -0.0691 + 775SOL HW2 2569 0.750 4.036 2.399 0.9537 -0.8134 0.9677 + 776SOL OW 2570 2.088 0.035 3.681 -0.0496 -0.1678 0.1884 + 776SOL HW1 2571 2.050 0.038 3.769 -0.8125 0.5833 -0.1594 + 776SOL HW2 2572 2.043 -0.038 3.638 -0.5380 0.2187 0.0366 + 777SOL OW 2573 4.002 2.142 0.452 -0.4216 0.1974 -0.4415 + 777SOL HW1 2574 4.057 2.144 0.530 -2.1943 1.2551 0.8033 + 777SOL HW2 2575 4.064 2.128 0.379 1.2653 -0.5664 1.0950 + 778SOL OW 2576 1.508 3.410 2.905 0.4111 -0.6158 0.2012 + 778SOL HW1 2577 1.453 3.412 2.983 -0.0203 -2.0009 -0.0591 + 778SOL HW2 2578 1.452 3.445 2.836 0.0754 -1.3734 0.0819 + 779SOL OW 2579 0.728 2.957 2.730 0.4137 -0.1769 0.0424 + 779SOL HW1 2580 0.660 2.972 2.663 0.6766 0.6154 -0.0521 + 779SOL HW2 2581 0.779 2.884 2.696 -0.4438 -0.8298 0.1499 + 780SOL OW 2582 4.147 1.293 2.227 -0.3675 0.1315 -0.1707 + 780SOL HW1 2583 4.204 1.365 2.253 -0.1127 -0.2788 0.4200 + 780SOL HW2 2584 4.119 1.253 2.309 -0.4825 -0.4662 -0.4952 + 781SOL OW 2585 1.942 2.342 3.791 -0.5644 0.4711 0.3711 + 781SOL HW1 2586 1.902 2.417 3.835 -2.0832 0.5138 -1.0516 + 781SOL HW2 2587 1.891 2.331 3.711 2.1018 0.3876 -1.3881 + 782SOL OW 2588 0.981 3.018 2.818 -0.0912 -0.1220 -0.7388 + 782SOL HW1 2589 0.892 3.050 2.807 0.7567 2.0709 -1.5006 + 782SOL HW2 2590 1.036 3.091 2.790 1.9458 -1.2997 0.1075 + 783SOL OW 2591 0.720 2.704 2.911 0.7988 -0.4246 0.0882 + 783SOL HW1 2592 0.804 2.669 2.881 0.7752 -0.1430 -0.3025 + 783SOL HW2 2593 0.740 2.792 2.943 0.7655 -0.5982 0.5883 + 784SOL OW 2594 1.666 1.946 2.543 -0.0554 -0.1365 -0.4142 + 784SOL HW1 2595 1.650 1.854 2.562 1.4975 -0.7548 -1.8652 + 784SOL HW2 2596 1.582 1.979 2.513 -1.2247 -0.4367 2.3971 + 785SOL OW 2597 2.423 4.433 4.003 0.0944 -0.4064 -0.3766 + 785SOL HW1 2598 2.471 4.492 4.061 -0.3678 -0.9479 0.5831 + 785SOL HW2 2599 2.480 4.357 3.994 1.0716 0.5369 -2.3166 + 786SOL OW 2600 0.746 4.221 4.294 0.1341 -0.0299 0.1415 + 786SOL HW1 2601 0.782 4.308 4.275 -1.7871 1.1928 1.8851 + 786SOL HW2 2602 0.779 4.199 4.381 -0.5278 -0.4170 0.2994 + 787SOL OW 2603 0.878 2.608 1.677 0.1607 -0.3766 -0.2763 + 787SOL HW1 2604 0.860 2.616 1.771 -0.0818 0.0187 -0.3551 + 787SOL HW2 2605 0.806 2.554 1.643 0.5347 -0.9610 -0.1454 + 788SOL OW 2606 4.569 3.131 2.613 0.5341 0.5022 -0.3511 + 788SOL HW1 2607 4.529 3.058 2.564 -0.7169 0.5540 0.5872 + 788SOL HW2 2608 4.615 3.089 2.685 -0.6774 0.6626 0.5314 + 789SOL OW 2609 0.941 2.649 2.702 -0.1733 0.1249 -0.1792 + 789SOL HW1 2610 0.934 2.653 2.606 -0.1356 -0.7183 -0.2272 + 789SOL HW2 2611 0.967 2.558 2.719 0.5338 0.4748 0.5902 + 790SOL OW 2612 1.319 3.025 3.072 -0.0066 0.0300 -0.2306 + 790SOL HW1 2613 1.326 2.951 3.013 2.1743 -0.2017 0.2984 + 790SOL HW2 2614 1.356 3.098 3.023 -0.5560 0.4113 -0.0899 + 791SOL OW 2615 1.964 2.859 3.768 -0.3537 0.3306 -0.0566 + 791SOL HW1 2616 1.959 2.951 3.795 0.1659 0.1446 0.6876 + 791SOL HW2 2617 2.005 2.862 3.682 2.9949 0.5872 1.4427 + 792SOL OW 2618 1.277 2.799 1.131 -0.2898 -0.0652 -0.2044 + 792SOL HW1 2619 1.318 2.822 1.047 1.3439 -0.1085 0.5631 + 792SOL HW2 2620 1.293 2.705 1.140 -0.6247 -0.0951 0.0673 + 793SOL OW 2621 1.170 2.665 3.894 -0.2981 0.0980 -0.3599 + 793SOL HW1 2622 1.182 2.759 3.902 0.6347 -0.1485 1.5086 + 793SOL HW2 2623 1.076 2.653 3.885 -0.5915 1.1322 1.1147 + 794SOL OW 2624 1.412 3.363 3.143 -0.2735 0.0147 -0.1813 + 794SOL HW1 2625 1.360 3.348 3.222 -0.1404 -3.1844 -0.6425 + 794SOL HW2 2626 1.503 3.357 3.172 -0.1482 2.5163 0.0535 + 795SOL OW 2627 4.229 3.714 1.787 -0.7013 -0.1324 -0.3997 + 795SOL HW1 2628 4.295 3.721 1.718 -0.1752 -3.1279 -0.2800 + 795SOL HW2 2629 4.271 3.751 1.865 0.2425 -0.5353 -0.7128 + 796SOL OW 2630 1.752 3.542 2.623 -0.1283 -0.2712 0.3395 + 796SOL HW1 2631 1.678 3.497 2.582 0.2628 -1.4433 0.8942 + 796SOL HW2 2632 1.830 3.502 2.584 0.2323 -0.2399 1.0112 + 797SOL OW 2633 4.052 2.397 3.335 -0.6186 -0.0139 -0.4057 + 797SOL HW1 2634 4.089 2.485 3.341 1.4380 -0.9773 2.6946 + 797SOL HW2 2635 3.997 2.390 3.413 1.0637 -2.2266 0.6158 + 798SOL OW 2636 4.512 1.316 2.543 0.6335 0.0103 -0.3867 + 798SOL HW1 2637 4.443 1.276 2.491 0.1475 -0.0183 0.2787 + 798SOL HW2 2638 4.517 1.262 2.622 0.6430 0.6749 0.0743 + 799SOL OW 2639 1.931 3.089 2.791 0.2821 -0.0428 0.2673 + 799SOL HW1 2640 1.934 3.005 2.837 0.3598 -0.1081 0.1421 + 799SOL HW2 2641 1.976 3.150 2.850 -2.7995 0.6956 2.0117 + 800SOL OW 2642 4.174 2.619 3.514 0.0939 0.0671 -0.0011 + 800SOL HW1 2643 4.242 2.635 3.579 0.7542 -0.5868 -0.5240 + 800SOL HW2 2644 4.139 2.706 3.495 -0.7261 0.1723 1.8797 + 801SOL OW 2645 1.128 3.422 1.743 0.1350 0.2404 0.2874 + 801SOL HW1 2646 1.146 3.511 1.713 1.7048 -0.3946 -0.7745 + 801SOL HW2 2647 1.169 3.417 1.829 -0.6134 0.7788 0.6716 + 802SOL OW 2648 4.198 2.058 2.996 -0.0905 0.1316 -0.2228 + 802SOL HW1 2649 4.140 2.132 3.015 -1.6383 -1.7614 2.7249 + 802SOL HW2 2650 4.274 2.072 3.054 0.8674 0.7559 -1.5827 + 803SOL OW 2651 2.260 4.224 1.715 -0.0927 0.8993 -0.1737 + 803SOL HW1 2652 2.238 4.155 1.777 2.0250 0.4739 0.1406 + 803SOL HW2 2653 2.180 4.275 1.706 -0.9481 -0.1201 1.5071 + 804SOL OW 2654 0.904 4.443 3.065 -0.1181 -0.4127 -0.0513 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0.510 2.599 0.2470 -0.0922 0.5776 + 1184SOL HW1 3795 0.533 0.491 2.602 -0.0107 -1.3216 1.1569 + 1184SOL HW2 3796 0.399 0.427 2.574 -0.7111 0.3284 0.7158 + 1185SOL OW 3797 1.603 3.745 2.244 0.3526 -0.3044 -0.3003 + 1185SOL HW1 3798 1.554 3.683 2.298 1.4325 -0.5558 0.4144 + 1185SOL HW2 3799 1.547 3.761 2.168 -0.7636 -0.6895 0.4336 + 1186SOL OW 3800 3.843 0.639 3.129 -0.0691 -0.4461 -0.0886 + 1186SOL HW1 3801 3.853 0.643 3.225 -2.1960 -2.6022 0.2642 + 1186SOL HW2 3802 3.793 0.717 3.107 -2.2521 -1.4979 0.9845 + 1187SOL OW 3803 1.385 0.244 1.838 -0.1594 -0.6197 -0.0141 + 1187SOL HW1 3804 1.395 0.307 1.909 0.1602 -0.7792 0.0802 + 1187SOL HW2 3805 1.290 0.237 1.825 -0.1732 0.5795 -0.6482 + 1188SOL OW 3806 0.168 0.154 3.314 -0.5683 -0.1634 -0.3867 + 1188SOL HW1 3807 0.245 0.134 3.261 0.4643 1.1155 0.6262 + 1188SOL HW2 3808 0.097 0.164 3.250 -0.1888 -2.5052 -1.2443 + 1189SOL OW 3809 0.369 3.824 2.640 -0.6212 0.2149 0.7292 + 1189SOL HW1 3810 0.370 3.781 2.555 -1.5552 0.1381 0.7445 + 1189SOL HW2 3811 0.278 3.852 2.651 -0.0243 2.2719 0.6664 + 1190SOL OW 3812 1.921 2.024 2.550 -0.1793 0.0493 0.0091 + 1190SOL HW1 3813 1.930 2.106 2.599 0.8685 -0.2403 0.3211 + 1190SOL HW2 3814 1.827 2.013 2.538 -0.2594 2.2300 -1.6089 + 1191SOL OW 3815 1.213 0.369 0.238 0.6299 0.7168 0.2615 + 1191SOL HW1 3816 1.126 0.389 0.203 0.2146 -0.4370 0.6500 + 1191SOL HW2 3817 1.271 0.376 0.161 -0.5892 -4.0354 -1.2316 + 1192SOL OW 3818 0.749 4.284 1.810 0.5364 0.2526 0.1190 + 1192SOL HW1 3819 0.733 4.264 1.902 0.8076 0.1901 0.1527 + 1192SOL HW2 3820 0.723 4.376 1.801 -0.5172 -0.0479 0.0112 + 1193SOL OW 3821 0.160 4.153 3.729 -0.3432 0.4607 -0.2344 + 1193SOL HW1 3822 0.193 4.233 3.687 -0.1423 0.6905 0.3543 + 1193SOL HW2 3823 0.142 4.180 3.820 1.8236 -0.7106 0.5711 + 1194SOL OW 3824 0.775 0.067 2.303 -0.3755 -0.1656 0.4603 + 1194SOL HW1 3825 0.685 0.078 2.334 -0.9599 0.9283 -1.5128 + 1194SOL HW2 3826 0.803 0.156 2.281 0.7998 -0.6376 0.0481 + 1195SOL OW 3827 0.260 3.882 4.076 -0.2766 0.8037 0.3564 + 1195SOL HW1 3828 0.203 3.943 4.031 -3.1287 -0.4643 2.1342 + 1195SOL HW2 3829 0.270 3.918 4.164 1.5870 0.9330 0.1199 + 1196SOL OW 3830 4.002 0.252 3.418 -0.0455 -0.1988 0.0709 + 1196SOL HW1 3831 4.017 0.253 3.513 0.2794 -0.5841 0.0244 + 1196SOL HW2 3832 3.981 0.161 3.399 -0.7502 -0.0001 -0.1309 + 1197SOL OW 3833 2.807 0.323 0.064 0.4776 -0.4377 0.1047 + 1197SOL HW1 3834 2.796 0.270 -0.015 -0.4120 1.3123 -0.9793 + 1197SOL HW2 3835 2.901 0.341 0.068 0.6111 -1.0536 -0.1892 + 1198SOL OW 3836 3.236 3.866 1.855 -0.0343 0.1521 -0.3459 + 1198SOL HW1 3837 3.287 3.847 1.933 -0.8767 0.2475 0.2410 + 1198SOL HW2 3838 3.294 3.846 1.782 0.5556 -0.5019 0.3027 + 1199SOL OW 3839 4.409 4.266 2.417 -0.8494 -0.5227 1.0703 + 1199SOL HW1 3840 4.396 4.262 2.323 0.4250 -2.3962 0.9441 + 1199SOL HW2 3841 4.321 4.262 2.454 -1.5248 2.6518 -0.0626 + 1200SOL OW 3842 1.333 0.203 2.543 0.3455 -1.1526 -0.0691 + 1200SOL HW1 3843 1.365 0.218 2.632 2.2375 -0.9371 -0.7610 + 1200SOL HW2 3844 1.383 0.127 2.512 -0.1251 -1.0803 -1.0193 + 1201SOL OW 3845 4.443 3.431 2.949 0.0659 0.0484 -0.4837 + 1201SOL HW1 3846 4.357 3.394 2.932 0.4631 -2.3452 2.2575 + 1201SOL HW2 3847 4.505 3.365 2.917 0.8086 -0.6952 2.3329 + 1202SOL OW 3848 3.445 1.503 1.974 -0.1297 0.6478 0.0652 + 1202SOL HW1 3849 3.355 1.471 1.962 0.2625 -0.0006 -1.2355 + 1202SOL HW2 3850 3.480 1.449 2.045 -1.2924 2.0571 1.7832 + 1203SOL OW 3851 0.391 3.080 3.590 0.2654 0.1344 0.4603 + 1203SOL HW1 3852 0.413 3.099 3.499 -0.3747 1.0285 0.4898 + 1203SOL HW2 3853 0.476 3.073 3.634 0.5821 4.0756 0.6682 + 1204SOL OW 3854 2.150 0.550 3.924 0.4983 -1.0563 -0.0750 + 1204SOL HW1 3855 2.150 0.508 3.838 -0.1649 -0.4250 -0.3856 + 1204SOL HW2 3856 2.239 0.536 3.957 1.1489 -0.1746 -1.4108 + 1205SOL OW 3857 4.283 0.397 3.566 0.1269 0.8438 0.8768 + 1205SOL HW1 3858 4.371 0.368 3.591 0.1167 0.9444 1.0323 + 1205SOL HW2 3859 4.233 0.393 3.648 0.1163 1.2738 0.8936 + 1206SOL OW 3860 0.189 0.549 0.320 0.4001 -0.1087 0.0583 + 1206SOL HW1 3861 0.137 0.503 0.256 -0.6845 1.1097 0.0486 + 1206SOL HW2 3862 0.186 0.641 0.293 -0.1276 0.4305 1.8676 + 1207SOL OW 3863 0.256 3.165 1.428 0.5147 0.1831 0.0831 + 1207SOL HW1 3864 0.247 3.229 1.499 0.1570 1.4271 -1.0609 + 1207SOL HW2 3865 0.339 3.122 1.445 0.1237 0.0147 1.6267 + 1208SOL OW 3866 1.518 0.400 3.431 0.4266 -0.2424 0.1750 + 1208SOL HW1 3867 1.435 0.382 3.475 -0.1201 0.0580 -0.7167 + 1208SOL HW2 3868 1.515 0.345 3.352 0.1051 1.4007 -0.9764 + 1209SOL OW 3869 0.252 4.254 1.617 0.0943 -0.2809 0.7072 + 1209SOL HW1 3870 0.308 4.186 1.653 2.5954 1.1493 -0.3900 + 1209SOL HW2 3871 0.303 4.334 1.624 -0.4601 0.5392 -3.2271 + 1210SOL OW 3872 0.267 3.045 0.290 -0.3712 0.1811 -0.4345 + 1210SOL HW1 3873 0.314 2.970 0.253 1.6537 0.4869 1.4383 + 1210SOL HW2 3874 0.279 3.115 0.226 1.8799 0.2909 0.0732 + 1211SOL OW 3875 2.547 3.546 3.061 -0.4597 -0.0558 -0.0793 + 1211SOL HW1 3876 2.586 3.598 3.132 0.5032 0.5800 -1.0551 + 1211SOL HW2 3877 2.453 3.550 3.078 -0.2205 -0.2490 1.3909 + 1212SOL OW 3878 0.653 0.165 3.292 -0.0616 0.0845 -0.0078 + 1212SOL HW1 3879 0.700 0.096 3.338 -0.1956 -0.0933 -0.1344 + 1212SOL HW2 3880 0.670 0.244 3.343 -0.2462 -0.1198 0.3739 + 1213SOL OW 3881 1.391 3.603 3.552 -0.0328 -0.0958 -0.2735 + 1213SOL HW1 3882 1.439 3.560 3.623 1.4543 0.8395 -0.6892 + 1213SOL HW2 3883 1.455 3.611 3.481 -1.1092 0.2311 -1.2139 + 1214SOL OW 3884 0.442 3.124 3.322 -0.1146 -0.3072 0.0702 + 1214SOL HW1 3885 0.385 3.053 3.293 -0.1007 -0.5391 0.6201 + 1214SOL HW2 3886 0.530 3.098 3.292 -0.2370 -0.1187 -0.4638 + 1215SOL OW 3887 1.030 4.118 2.826 0.5204 -0.1184 -0.3004 + 1215SOL HW1 3888 1.120 4.110 2.794 0.9842 1.5408 0.5376 + 1215SOL HW2 3889 1.036 4.094 2.919 -0.1571 -1.3397 -0.5682 + 1216SOL OW 3890 0.583 3.622 2.798 0.8880 0.6627 0.6364 + 1216SOL HW1 3891 0.580 3.629 2.703 -0.7624 0.4621 0.6527 + 1216SOL HW2 3892 0.523 3.689 2.830 0.0148 -0.4633 1.4529 + 1217SOL OW 3893 2.611 0.171 1.001 0.1473 -0.1529 0.4949 + 1217SOL HW1 3894 2.531 0.119 1.011 0.1263 0.0382 1.4643 + 1217SOL HW2 3895 2.622 0.212 1.087 0.4496 1.0239 -0.1076 + 1218SOL OW 3896 0.397 3.905 3.203 -0.1377 -0.0106 -0.2373 + 1218SOL HW1 3897 0.437 3.892 3.117 -1.1762 0.6057 -0.8258 + 1218SOL HW2 3898 0.445 3.978 3.241 -2.8575 2.9986 -2.3475 + 1219SOL OW 3899 1.684 3.539 1.950 0.3933 -0.2735 -0.1051 + 1219SOL HW1 3900 1.721 3.481 1.883 0.0416 0.4209 -0.9143 + 1219SOL HW2 3901 1.672 3.622 1.905 0.2034 0.2215 0.8482 + 1220SOL OW 3902 4.325 3.763 1.381 0.4942 -0.1662 0.8217 + 1220SOL HW1 3903 4.362 3.771 1.469 0.7595 -0.7525 0.7671 + 1220SOL HW2 3904 4.283 3.847 1.365 0.4677 -0.0470 1.4985 + 1221SOL OW 3905 0.764 4.228 2.085 -0.0303 -0.0006 0.6202 + 1221SOL HW1 3906 0.799 4.278 2.158 1.5791 0.1209 -0.2212 + 1221SOL HW2 3907 0.680 4.195 2.117 -0.7209 2.4944 1.4919 + 1222SOL OW 3908 4.196 3.421 1.918 -0.0691 -0.6049 -0.2010 + 1222SOL HW1 3909 4.182 3.358 1.988 -1.3078 0.0777 0.1864 + 1222SOL HW2 3910 4.262 3.482 1.953 -1.8588 0.6873 1.0458 + 1223SOL OW 3911 0.431 0.431 0.077 0.0649 0.8330 0.4102 + 1223SOL HW1 3912 0.497 0.402 0.140 0.6962 1.2820 -0.0359 + 1223SOL HW2 3913 0.444 0.525 0.071 -0.9780 1.0018 0.7153 + 1224SOL OW 3914 0.439 0.181 1.752 0.0885 -0.2875 -0.7965 + 1224SOL HW1 3915 0.484 0.262 1.775 -1.2081 0.0855 0.5171 + 1224SOL HW2 3916 0.407 0.195 1.663 -0.6083 0.8659 -0.3675 + 1225SOL OW 3917 1.264 4.236 3.922 -0.3844 0.5188 -0.7637 + 1225SOL HW1 3918 1.226 4.174 3.859 0.6723 -0.7885 -0.1262 + 1225SOL HW2 3919 1.233 4.205 4.007 -0.5352 1.3708 -0.5054 + 1226SOL OW 3920 1.212 3.440 2.203 -0.3061 0.3453 0.5797 + 1226SOL HW1 3921 1.186 3.501 2.134 -0.0044 2.6463 2.3993 + 1226SOL HW2 3922 1.306 3.427 2.190 -0.1507 1.1719 0.8209 + 1227SOL OW 3923 0.047 3.227 2.926 0.5938 0.5972 0.2283 + 1227SOL HW1 3924 0.021 3.173 3.001 0.3452 0.0031 -0.2870 + 1227SOL HW2 3925 0.085 3.165 2.864 0.2313 0.9996 -0.3965 + 1228SOL OW 3926 2.388 4.425 3.197 -0.2986 -0.1030 0.0860 + 1228SOL HW1 3927 2.381 4.334 3.170 0.8812 -0.3064 0.4737 + 1228SOL HW2 3928 2.382 4.475 3.115 0.8330 -0.6124 -0.3110 + 1229SOL OW 3929 2.827 2.806 3.070 -0.3711 0.3078 -0.6969 + 1229SOL HW1 3930 2.819 2.902 3.076 0.9913 0.4133 -0.4749 + 1229SOL HW2 3931 2.840 2.778 3.161 1.7298 0.1534 -1.0347 + 1230SOL OW 3932 3.786 1.627 2.478 0.1106 -0.7382 0.6476 + 1230SOL HW1 3933 3.758 1.687 2.409 -0.7290 -1.0123 0.7421 + 1230SOL HW2 3934 3.778 1.540 2.440 1.1254 -0.8055 0.5813 + 1231SOL OW 3935 1.799 3.879 4.216 0.1611 0.0525 -0.4355 + 1231SOL HW1 3936 1.790 3.783 4.216 1.9774 -0.1372 -0.3272 + 1231SOL HW2 3937 1.874 3.895 4.274 0.1349 1.5139 -0.8130 + 1232SOL OW 3938 0.049 3.810 3.211 -0.0783 0.3865 -0.0081 + 1232SOL HW1 3939 0.114 3.880 3.204 -0.6579 1.1710 2.1495 + 1232SOL HW2 3940 -0.035 3.855 3.201 -0.4312 -0.0730 0.8610 + 1233SOL OW 3941 4.532 4.160 2.845 0.0984 0.4436 0.3330 + 1233SOL HW1 3942 4.523 4.137 2.752 0.6396 0.2675 0.3261 + 1233SOL HW2 3943 4.457 4.118 2.887 1.1682 -1.4940 0.3508 + 1234SOL OW 3944 0.274 0.315 2.334 -0.4076 0.2135 -0.2118 + 1234SOL HW1 3945 0.261 0.409 2.324 0.8834 0.8224 2.9701 + 1234SOL HW2 3946 0.203 0.287 2.391 0.1585 -0.4120 0.1924 + 1235SOL OW 3947 0.635 4.037 2.567 -0.3402 0.5196 0.0631 + 1235SOL HW1 3948 0.584 4.067 2.642 -0.3928 -0.8803 0.6009 + 1235SOL HW2 3949 0.714 4.000 2.606 -0.3355 -0.1480 -0.5821 + 1236SOL OW 3950 0.866 3.717 2.334 -0.3685 0.1905 -0.2659 + 1236SOL HW1 3951 0.953 3.696 2.367 -0.4180 1.3507 0.6479 + 1236SOL HW2 3952 0.847 3.804 2.371 -2.0393 -0.1927 -0.1941 + 1237SOL OW 3953 0.247 0.292 4.512 0.3769 0.1430 -0.0804 + 1237SOL HW1 3954 0.241 0.197 4.522 0.2725 0.1488 -0.0926 + 1237SOL HW2 3955 0.305 0.321 4.583 -0.3486 0.1846 0.4981 + 1238SOL OW 3956 0.027 3.719 0.477 -0.6191 0.6508 -0.2218 + 1238SOL HW1 3957 0.044 3.725 0.571 -0.6505 -0.8269 -0.1033 + 1238SOL HW2 3958 -0.019 3.636 0.467 0.8099 0.0082 -1.7282 + 1239SOL OW 3959 1.814 0.378 3.909 0.1679 -0.2078 -0.4680 + 1239SOL HW1 3960 1.909 0.387 3.905 0.1703 -0.2993 -0.6284 + 1239SOL HW2 3961 1.784 0.399 3.821 0.0320 -0.0916 -0.3929 + 1240SOL OW 3962 2.185 4.314 3.874 -0.3700 0.1175 -0.0731 + 1240SOL HW1 3963 2.202 4.267 3.792 1.8325 1.6505 -0.5650 + 1240SOL HW2 3964 2.244 4.273 3.937 -2.1810 -1.1652 0.8048 + 1241SOL OW 3965 1.296 0.608 4.147 0.1647 -0.3781 0.5506 + 1241SOL HW1 3966 1.348 0.613 4.067 -1.1882 0.2435 -0.3034 + 1241SOL HW2 3967 1.245 0.689 4.148 0.1685 -0.3728 2.0532 + 1242SOL OW 3968 1.435 0.028 3.424 -0.7961 -0.3110 0.3547 + 1242SOL HW1 3969 1.436 -0.063 3.394 0.5242 0.2346 -1.2982 + 1242SOL HW2 3970 1.361 0.068 3.377 -1.1433 -0.4214 0.7987 + 1243SOL OW 3971 1.210 4.538 0.370 0.1078 -0.0438 0.6044 + 1243SOL HW1 3972 1.203 4.505 0.460 -1.5379 -1.4262 -0.0152 + 1243SOL HW2 3973 1.257 4.621 0.379 1.3737 -0.9366 2.5627 + 1244SOL OW 3974 2.554 0.176 4.371 -0.2187 -0.9147 -0.2703 + 1244SOL HW1 3975 2.531 0.226 4.449 -0.8835 -1.2147 -0.2739 + 1244SOL HW2 3976 2.650 0.179 4.368 -0.2233 -0.2644 0.1346 + 1245SOL OW 3977 4.338 0.064 0.785 -0.1583 -0.7448 -0.1223 + 1245SOL HW1 3978 4.306 0.112 0.708 -1.4593 0.8331 1.3650 + 1245SOL HW2 3979 4.416 0.113 0.812 -1.6225 0.7244 1.5385 + 1246SOL OW 3980 2.252 3.817 0.619 0.7584 0.1540 1.2510 + 1246SOL HW1 3981 2.252 3.733 0.665 0.0645 0.1095 1.1758 + 1246SOL HW2 3982 2.229 3.881 0.686 -2.9197 -0.2233 0.4474 + 1247SOL OW 3983 0.156 4.167 3.999 0.1531 0.2458 0.1004 + 1247SOL HW1 3984 0.065 4.193 4.012 0.3249 0.4473 0.8775 + 1247SOL HW2 3985 0.205 4.215 4.065 0.6796 -0.8000 0.4749 + 1248SOL OW 3986 0.607 0.803 4.331 -0.3115 0.3340 -0.2391 + 1248SOL HW1 3987 0.536 0.741 4.313 0.4058 -0.7086 0.3941 + 1248SOL HW2 3988 0.563 0.883 4.359 -1.2834 0.4367 -2.0375 + 1249SOL OW 3989 3.492 3.176 4.352 -0.2409 0.0448 -0.3575 + 1249SOL HW1 3990 3.587 3.188 4.356 -0.3201 0.4035 0.5497 + 1249SOL HW2 3991 3.481 3.083 4.333 0.3166 0.6272 -3.9344 + 1250SOL OW 3992 1.621 3.005 0.005 0.0393 0.4528 -0.2494 + 1250SOL HW1 3993 1.630 2.933 -0.057 -0.0536 0.4376 -0.2445 + 1250SOL HW2 3994 1.553 2.976 0.067 1.3838 -0.2920 0.9172 + 1251SOL OW 3995 1.689 0.730 3.870 0.8203 0.4094 0.0474 + 1251SOL HW1 3996 1.721 0.697 3.786 -1.4834 -1.3489 -0.1743 + 1251SOL HW2 3997 1.654 0.817 3.850 -0.7299 -0.4397 -1.0712 + 1252SOL OW 3998 4.498 3.176 3.439 -0.4765 -0.5190 0.2768 + 1252SOL HW1 3999 4.560 3.187 3.367 -0.6831 -0.4899 0.1040 + 1252SOL HW2 4000 4.441 3.252 3.434 -1.5293 -1.3461 -0.5559 + 1253SOL OW 4001 0.283 4.255 3.051 0.3020 -0.3901 -0.5050 + 1253SOL HW1 4002 0.369 4.245 3.011 0.1423 0.3466 -1.0373 + 1253SOL HW2 4003 0.264 4.348 3.045 -1.1394 -0.7453 -1.6537 + 1254SOL OW 4004 0.400 4.038 0.846 0.6715 0.3905 0.1525 + 1254SOL HW1 4005 0.480 3.989 0.865 0.2731 0.2369 1.4777 + 1254SOL HW2 4006 0.383 4.089 0.926 -2.8356 -2.7467 1.5340 + 1255SOL OW 4007 0.294 1.012 0.877 0.0716 -0.5946 -0.3430 + 1255SOL HW1 4008 0.314 1.023 0.784 -0.8473 0.4959 -0.4251 + 1255SOL HW2 4009 0.378 1.023 0.922 0.6008 -1.6157 -1.0739 + 1256SOL OW 4010 1.268 0.235 0.496 -0.5327 0.6300 0.2157 + 1256SOL HW1 4011 1.187 0.234 0.547 -0.3217 2.7751 0.6318 + 1256SOL HW2 4012 1.247 0.288 0.419 -0.9489 -2.8270 -2.1764 + 1257SOL OW 4013 1.172 3.811 0.225 -0.1359 -0.1953 0.5910 + 1257SOL HW1 4014 1.242 3.758 0.263 -0.0877 0.9964 2.2039 + 1257SOL HW2 4015 1.203 3.831 0.136 1.7098 0.5357 1.3644 + 1258SOL OW 4016 0.642 0.225 4.556 0.1325 0.3445 -0.1199 + 1258SOL HW1 4017 0.696 0.224 4.634 -1.8409 -1.2972 1.2844 + 1258SOL HW2 4018 0.662 0.143 4.511 0.5824 0.8582 -0.8719 + 1259SOL OW 4019 0.418 3.484 0.424 0.4799 -0.3540 0.4459 + 1259SOL HW1 4020 0.428 3.392 0.449 0.0804 -0.4780 0.1550 + 1259SOL HW2 4021 0.496 3.503 0.372 -0.0692 -0.8986 -0.5826 + 1260SOL OW 4022 1.163 3.318 4.506 -0.2130 -0.5864 -0.2361 + 1260SOL HW1 4023 1.070 3.324 4.482 -0.7577 -3.0868 1.0572 + 1260SOL HW2 4024 1.197 3.249 4.450 0.6833 -0.2292 -0.1313 + 1261SOL OW 4025 1.540 0.972 3.784 0.4744 -0.1696 -0.1566 + 1261SOL HW1 4026 1.465 0.995 3.838 0.4163 0.0053 -0.3089 + 1261SOL HW2 4027 1.600 1.046 3.791 -0.0073 0.3303 -1.1706 + 1262SOL OW 4028 2.126 3.638 4.292 -0.4467 0.2691 -0.1158 + 1262SOL HW1 4029 2.212 3.626 4.333 0.3717 1.1920 -1.5314 + 1262SOL HW2 4030 2.067 3.652 4.366 0.3914 -1.5777 0.9483 + 1263SOL OW 4031 4.409 2.865 3.235 -0.9210 0.0999 -0.2720 + 1263SOL HW1 4032 4.500 2.884 3.213 -0.1686 -0.5368 2.1471 + 1263SOL HW2 4033 4.389 2.785 3.186 -0.0948 0.1209 -0.6478 + 1264SOL OW 4034 0.684 4.457 3.767 -0.2760 -0.5941 -0.3854 + 1264SOL HW1 4035 0.624 4.386 3.744 -2.1453 0.0031 2.3696 + 1264SOL HW2 4036 0.678 4.519 3.694 -2.7526 -0.7213 -0.3251 + 1265SOL OW 4037 0.281 3.831 3.444 -0.0232 -1.0209 0.1578 + 1265SOL HW1 4038 0.325 3.841 3.360 0.0357 2.7198 0.5215 + 1265SOL HW2 4039 0.206 3.891 3.438 0.2938 -0.2729 2.9177 + 1266SOL OW 4040 1.332 4.058 4.553 -0.0111 -0.1003 -0.1891 + 1266SOL HW1 4041 1.359 4.090 4.639 0.7183 -0.0056 -0.4503 + 1266SOL HW2 4042 1.403 4.001 4.525 -0.5656 -0.6712 -0.4330 + 1267SOL OW 4043 1.912 4.476 2.240 0.3961 0.1823 -0.3675 + 1267SOL HW1 4044 1.955 4.529 2.173 1.2782 -1.9357 -1.5569 + 1267SOL HW2 4045 1.897 4.391 2.197 0.3702 -1.0006 1.8931 + 1268SOL OW 4046 4.175 2.765 2.911 0.3731 0.3987 -0.2990 + 1268SOL HW1 4047 4.083 2.790 2.920 0.6130 1.3896 -0.5187 + 1268SOL HW2 4048 4.172 2.671 2.895 -0.4681 -0.0097 2.0231 + 1269SOL OW 4049 2.132 4.545 4.518 0.1182 0.1956 -0.8855 + 1269SOL HW1 4050 2.042 4.577 4.510 -0.0897 0.5328 2.1797 + 1269SOL HW2 4051 2.182 4.622 4.545 0.4898 -0.8851 1.7079 + 1270SOL OW 4052 0.822 0.064 3.957 -0.0206 0.6666 0.3463 + 1270SOL HW1 4053 0.773 0.002 3.902 0.4900 1.1900 -0.7021 + 1270SOL HW2 4054 0.849 0.133 3.897 -1.9036 2.7232 1.7869 + 1271SOL OW 4055 4.316 2.604 0.021 -0.1427 0.2439 -0.5971 + 1271SOL HW1 4056 4.317 2.529 0.080 -0.0738 -0.6504 -1.7182 + 1271SOL HW2 4057 4.365 2.575 -0.055 -0.2156 1.3945 -1.0968 + 1272SOL OW 4058 0.324 0.655 3.929 0.2568 0.1380 0.9256 + 1272SOL HW1 4059 0.331 0.733 3.872 0.8564 0.9779 2.1321 + 1272SOL HW2 4060 0.330 0.581 3.868 -1.3955 1.0158 -0.3699 + 1273SOL OW 4061 2.959 3.583 0.197 -0.2798 -0.2283 0.1990 + 1273SOL HW1 4062 3.049 3.615 0.189 -0.6806 0.6567 -1.0126 + 1273SOL HW2 4063 2.930 3.615 0.282 0.1821 0.4805 0.0974 + 1274SOL OW 4064 1.090 3.983 3.387 -0.1481 0.0642 0.0266 + 1274SOL HW1 4065 1.042 3.921 3.332 -0.4894 -0.2265 0.6544 + 1274SOL HW2 4066 1.022 4.028 3.436 0.3300 -1.9669 2.6460 + 1275SOL OW 4067 2.431 4.233 4.243 -0.1955 0.4011 -0.3379 + 1275SOL HW1 4068 2.415 4.320 4.279 -1.4908 -0.3332 0.8887 + 1275SOL HW2 4069 2.352 4.213 4.192 0.7143 0.5372 -1.8374 + 1276SOL OW 4070 4.175 3.313 4.273 -0.2224 -0.6031 0.1491 + 1276SOL HW1 4071 4.181 3.266 4.356 0.7654 2.5626 1.9359 + 1276SOL HW2 4072 4.266 3.334 4.250 -0.5817 -0.3546 -1.1161 + 1277SOL OW 4073 1.189 4.423 3.711 -0.0558 -0.1553 -0.4903 + 1277SOL HW1 4074 1.253 4.488 3.737 1.9971 -1.7387 -1.4952 + 1277SOL HW2 4075 1.191 4.358 3.782 -0.3938 -0.3202 -0.6295 + 1278SOL OW 4076 0.359 4.464 2.273 0.1549 0.6045 0.1966 + 1278SOL HW1 4077 0.360 4.450 2.178 0.7053 4.6045 -0.4588 + 1278SOL HW2 4078 0.429 4.408 2.306 2.2796 1.7311 -2.2000 + 1279SOL OW 4079 0.522 0.085 2.390 0.4239 -0.7763 -0.2540 + 1279SOL HW1 4080 0.520 0.092 2.485 -1.9115 0.2517 -0.3263 + 1279SOL HW2 4081 0.443 0.036 2.368 0.1260 0.3361 -1.7435 + 1280SOL OW 4082 1.529 3.648 4.088 0.4096 -0.7548 0.1071 + 1280SOL HW1 4083 1.521 3.579 4.154 -0.6595 -1.2690 -0.5439 + 1280SOL HW2 4084 1.438 3.670 4.065 0.7470 0.3147 -0.2696 + 1281SOL OW 4085 1.635 4.095 4.181 0.0630 -0.2557 0.1739 + 1281SOL HW1 4086 1.620 4.089 4.087 -1.7852 -0.8667 0.4832 + 1281SOL HW2 4087 1.674 4.011 4.204 -1.7253 -1.0735 0.3179 + 1282SOL OW 4088 2.989 3.918 4.240 -0.1393 -0.1829 0.3459 + 1282SOL HW1 4089 2.925 3.942 4.173 1.9436 -0.0586 -1.6698 + 1282SOL HW2 4090 2.954 3.956 4.321 -3.1973 -1.1792 -0.4447 + 1283SOL OW 4091 1.466 3.508 3.824 0.3133 -0.4043 0.3399 + 1283SOL HW1 4092 1.466 3.423 3.867 -1.9245 0.2340 1.7141 + 1283SOL HW2 4093 1.452 3.571 3.896 1.9651 1.1419 -0.6328 + 1284SOL OW 4094 1.496 3.300 3.988 0.4085 -0.1302 0.0451 + 1284SOL HW1 4095 1.455 3.297 4.074 0.3451 -0.0786 0.0166 + 1284SOL HW2 4096 1.590 3.310 4.006 0.5315 -1.3313 0.1281 + 1285SOL OW 4097 1.172 2.344 0.883 -0.4537 0.3180 -0.0385 + 1285SOL HW1 4098 1.123 2.365 0.962 -1.6389 -0.4371 -0.5764 + 1285SOL HW2 4099 1.259 2.318 0.915 -0.7756 0.4690 0.9701 + 1286SOL OW 4100 2.006 0.441 2.184 0.0380 -0.2056 -0.3905 + 1286SOL HW1 4101 2.070 0.376 2.212 0.7040 1.0600 1.1241 + 1286SOL HW2 4102 1.922 0.406 2.212 0.1645 -1.3084 -1.3199 + 1287SOL OW 4103 1.602 0.487 0.437 0.9615 0.5160 -0.3299 + 1287SOL HW1 4104 1.547 0.462 0.363 -0.4766 -0.5457 1.0738 + 1287SOL HW2 4105 1.659 0.412 0.451 0.1465 0.0846 0.6523 + 1288SOL OW 4106 2.089 1.329 1.889 -0.0969 0.2077 0.6321 + 1288SOL HW1 4107 2.027 1.390 1.850 0.1160 -1.1943 -2.0624 + 1288SOL HW2 4108 2.163 1.384 1.917 -0.5665 1.3746 -0.3585 + 1289SOL OW 4109 1.586 2.023 0.402 0.4511 0.3822 -0.0677 + 1289SOL HW1 4110 1.577 1.953 0.466 -0.0844 -0.1374 -0.6926 + 1289SOL HW2 4111 1.667 2.002 0.355 0.8251 0.7444 0.4168 + 1290SOL OW 4112 2.544 1.832 0.581 -0.0385 0.2742 0.0172 + 1290SOL HW1 4113 2.542 1.895 0.652 -0.7620 -2.3480 2.4458 + 1290SOL HW2 4114 2.617 1.773 0.603 0.8217 0.3841 -2.3330 + 1291SOL OW 4115 3.864 1.314 4.007 -0.5477 0.1417 -0.3350 + 1291SOL HW1 4116 3.790 1.375 4.004 -1.2637 -0.6691 0.7231 + 1291SOL HW2 4117 3.832 1.239 4.056 0.6778 -0.6402 -0.7057 + 1292SOL OW 4118 2.953 0.510 0.323 -0.0880 -0.0790 -0.9287 + 1292SOL HW1 4119 2.913 0.517 0.409 0.3018 1.1327 -0.8448 + 1292SOL HW2 4120 2.970 0.600 0.296 2.9381 -0.5831 -0.8169 + 1293SOL OW 4121 4.153 1.575 0.652 -0.0988 -0.1015 -0.5218 + 1293SOL HW1 4122 4.137 1.495 0.602 -0.8652 -0.8466 0.8738 + 1293SOL HW2 4123 4.218 1.550 0.717 1.4813 1.0643 -1.6130 + 1294SOL OW 4124 1.934 1.564 0.486 -0.2452 0.5131 0.3715 + 1294SOL HW1 4125 1.848 1.522 0.483 0.3626 -0.9031 1.8480 + 1294SOL HW2 4126 1.972 1.547 0.399 -0.3399 -1.3312 0.6657 + 1295SOL OW 4127 2.659 1.018 2.483 0.2018 -0.2558 -0.5267 + 1295SOL HW1 4128 2.722 1.075 2.438 -0.4583 0.5985 -0.3809 + 1295SOL HW2 4129 2.641 1.063 2.566 0.4641 -1.1984 0.0487 + 1296SOL OW 4130 2.608 1.889 1.115 0.1103 -0.4419 0.9351 + 1296SOL HW1 4131 2.615 1.795 1.135 1.3951 -0.1601 1.9588 + 1296SOL HW2 4132 2.535 1.919 1.169 1.1277 -0.4357 2.3376 + 1297SOL OW 4133 2.724 1.238 0.812 -0.6261 0.0388 0.0415 + 1297SOL HW1 4134 2.732 1.199 0.900 -0.5747 0.7811 0.3684 + 1297SOL HW2 4135 2.774 1.319 0.818 -0.3293 -0.0784 -0.7864 + 1298SOL OW 4136 2.892 0.878 1.202 0.0112 -0.1486 -0.4435 + 1298SOL HW1 4137 2.849 0.940 1.259 0.3831 0.7377 -1.1174 + 1298SOL HW2 4138 2.953 0.831 1.259 0.5797 0.9200 -0.1710 + 1299SOL OW 4139 3.956 0.365 0.405 -0.5102 0.2673 -0.0936 + 1299SOL HW1 4140 4.036 0.379 0.457 -3.2269 1.9536 3.9292 + 1299SOL HW2 4141 3.957 0.435 0.340 0.8298 0.8402 0.5221 + 1300SOL OW 4142 3.426 2.849 0.239 -0.9454 -0.1988 -0.2558 + 1300SOL HW1 4143 3.394 2.868 0.151 -0.3648 0.6479 -0.2915 + 1300SOL HW2 4144 3.356 2.878 0.297 -2.2502 -2.7306 -0.5009 + 1301SOL OW 4145 3.875 1.900 2.016 0.1426 -0.0000 -0.3007 + 1301SOL HW1 4146 3.969 1.919 2.008 -0.1717 1.7892 0.0319 + 1301SOL HW2 4147 3.866 1.811 1.982 1.9503 -0.1654 -0.4155 + 1302SOL OW 4148 0.593 0.037 1.351 0.3480 0.0088 -0.3523 + 1302SOL HW1 4149 0.672 0.043 1.405 1.0738 -0.5366 -1.3326 + 1302SOL HW2 4150 0.580 0.125 1.317 1.7896 -0.3626 -1.9203 + 1303SOL OW 4151 2.043 1.123 4.531 0.3241 -0.3660 -0.7173 + 1303SOL HW1 4152 2.024 1.203 4.579 -0.2470 0.2185 -1.8923 + 1303SOL HW2 4153 2.127 1.092 4.566 1.4837 1.7455 -1.5466 + 1304SOL OW 4154 2.854 1.494 2.698 0.4043 0.1808 -0.3333 + 1304SOL HW1 4155 2.893 1.415 2.660 1.4813 0.4891 0.1052 + 1304SOL HW2 4156 2.763 1.493 2.668 1.0643 0.0778 -2.3692 + 1305SOL OW 4157 1.842 1.018 0.709 -0.0075 -0.1048 0.0130 + 1305SOL HW1 4158 1.750 1.035 0.689 0.6419 1.3052 -2.0699 + 1305SOL HW2 4159 1.876 0.976 0.630 1.6101 1.3599 -0.1261 + 1306SOL OW 4160 0.393 4.482 1.523 -0.7498 -0.2508 0.0778 + 1306SOL HW1 4161 0.366 4.513 1.610 -0.6160 0.6959 -0.2137 + 1306SOL HW2 4162 0.458 4.546 1.494 -0.3823 -0.8732 -0.4917 + 1307SOL OW 4163 3.070 2.142 1.072 -0.4104 -0.2126 0.3928 + 1307SOL HW1 4164 3.046 2.051 1.060 -1.4895 0.0992 0.1759 + 1307SOL HW2 4165 3.165 2.140 1.087 -0.0205 -1.1780 -1.9263 + 1308SOL OW 4166 3.224 2.241 0.161 -0.2928 -0.1920 0.8062 + 1308SOL HW1 4167 3.282 2.277 0.228 -0.8377 0.5260 0.9012 + 1308SOL HW2 4168 3.280 2.184 0.108 0.7841 1.4846 0.1164 + 1309SOL OW 4169 2.056 2.437 0.232 0.6517 0.4506 0.7053 + 1309SOL HW1 4170 2.132 2.496 0.241 0.7411 0.4386 -0.0016 + 1309SOL HW2 4171 2.090 2.351 0.258 0.7486 0.5428 0.8870 + 1310SOL OW 4172 3.555 1.321 4.496 0.2205 -0.0174 -0.2751 + 1310SOL HW1 4173 3.484 1.363 4.448 -0.5927 -0.0185 0.9164 + 1310SOL HW2 4174 3.566 1.236 4.454 0.7862 0.7175 -1.6560 + 1311SOL OW 4175 0.363 0.574 1.281 0.2691 -0.0901 -0.5102 + 1311SOL HW1 4176 0.388 0.662 1.309 2.1791 -0.3499 -1.3184 + 1311SOL HW2 4177 0.275 0.561 1.316 0.3518 1.7788 0.4103 + 1312SOL OW 4178 2.817 1.698 1.475 0.0012 -0.7371 0.0985 + 1312SOL HW1 4179 2.825 1.645 1.554 -2.4874 0.4763 1.2118 + 1312SOL HW2 4180 2.723 1.705 1.460 0.4164 -0.3512 -2.5896 + 1313SOL OW 4181 2.857 1.741 0.381 -0.2313 -0.1169 0.0199 + 1313SOL HW1 4182 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4469 3.256 1.684 1.300 -0.1127 0.3392 0.4907 + 1409SOL HW1 4470 3.334 1.669 1.353 -1.3231 -0.8680 1.9806 + 1409SOL HW2 4471 3.289 1.695 1.211 1.7040 -0.8751 0.9845 + 1410SOL OW 4472 2.160 1.885 1.014 0.2338 0.6982 -0.4932 + 1410SOL HW1 4473 2.186 1.802 1.053 -1.0506 0.9202 0.9176 + 1410SOL HW2 4474 2.064 1.880 1.008 0.3311 1.0172 -2.8794 + 1411SOL OW 4475 4.336 4.570 0.270 -0.4727 0.0954 0.2173 + 1411SOL HW1 4476 4.348 4.576 0.175 -0.3765 -0.3011 0.2015 + 1411SOL HW2 4477 4.421 4.539 0.302 -0.4749 0.3224 0.4426 + 1412SOL OW 4478 4.111 3.963 4.164 -0.1189 0.6911 -0.6850 + 1412SOL HW1 4479 4.144 3.958 4.254 0.1175 1.5545 -0.7235 + 1412SOL HW2 4480 4.118 3.873 4.131 -2.4603 -0.1451 0.9545 + 1413SOL OW 4481 2.458 2.834 0.449 -0.0775 0.5920 -0.1053 + 1413SOL HW1 4482 2.363 2.835 0.460 -0.1812 1.3346 -1.0035 + 1413SOL HW2 4483 2.492 2.811 0.535 -1.1126 -0.6794 -0.0261 + 1414SOL OW 4484 1.959 0.819 1.106 0.1963 -0.0061 -0.4633 + 1414SOL HW1 4485 2.024 0.886 1.128 -1.5549 1.9521 -1.1558 + 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2.391 0.221 -1.3027 -0.2317 -1.6433 + 1443SOL OW 4571 3.753 2.251 2.479 0.0979 -0.1739 0.3274 + 1443SOL HW1 4572 3.771 2.216 2.391 0.7652 -0.3984 0.5528 + 1443SOL HW2 4573 3.825 2.313 2.495 0.0153 -0.1873 0.7464 + 1444SOL OW 4574 3.244 4.451 0.726 -0.1585 0.4780 -0.6964 + 1444SOL HW1 4575 3.273 4.415 0.810 0.0932 -0.0764 -1.0177 + 1444SOL HW2 4576 3.148 4.452 0.732 -0.2214 -1.5859 -1.2347 + 1445SOL OW 4577 2.806 2.770 0.856 0.1167 0.4435 -0.5963 + 1445SOL HW1 4578 2.749 2.701 0.889 0.3119 0.6100 0.1010 + 1445SOL HW2 4579 2.826 2.823 0.933 -0.2759 1.4578 -1.1803 + 1446SOL OW 4580 3.909 1.244 4.408 -0.3151 -0.5290 0.1516 + 1446SOL HW1 4581 3.855 1.214 4.335 -0.5201 1.1316 -0.4036 + 1446SOL HW2 4582 3.852 1.235 4.484 -0.7073 -0.6431 -0.1505 + 1447SOL OW 4583 2.950 1.179 0.498 0.3175 0.4595 0.4526 + 1447SOL HW1 4584 3.030 1.197 0.448 -0.5106 1.0628 -0.6753 + 1447SOL HW2 4585 2.883 1.234 0.457 -0.8909 -0.7283 0.8080 + 1448SOL OW 4586 2.759 4.390 1.059 0.1048 0.2049 0.3003 + 1448SOL HW1 4587 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4604 2.616 1.919 4.207 0.6115 0.4209 -0.5769 + 1454SOL HW1 4605 2.654 1.980 4.270 0.5994 0.0895 -0.2538 + 1454SOL HW2 4606 2.532 1.958 4.183 -0.4117 -0.5762 1.2904 + 1455SOL OW 4607 3.513 4.354 0.885 0.3953 0.5172 -0.5402 + 1455SOL HW1 4608 3.609 4.351 0.887 0.3824 0.7551 1.7406 + 1455SOL HW2 4609 3.486 4.266 0.909 0.0824 1.2901 2.1564 + 1456SOL OW 4610 1.821 1.520 4.477 -0.2686 0.4785 0.3547 + 1456SOL HW1 4611 1.851 1.503 4.388 0.5496 0.0745 0.7026 + 1456SOL HW2 4612 1.746 1.579 4.466 -1.6861 -1.4570 -0.7392 + 1457SOL OW 4613 3.062 2.140 1.391 0.3049 -0.3680 -0.3664 + 1457SOL HW1 4614 3.006 2.076 1.349 -0.4174 1.3402 -2.0762 + 1457SOL HW2 4615 3.092 2.197 1.320 1.7271 0.5920 0.9544 + 1458SOL OW 4616 3.078 3.944 2.474 -0.6962 0.6129 -0.0382 + 1458SOL HW1 4617 3.101 4.025 2.519 1.7597 -0.1434 0.1264 + 1458SOL HW2 4618 2.994 3.963 2.432 -0.6482 2.9049 0.8421 + 1459SOL OW 4619 2.914 0.562 4.368 0.3298 0.0840 0.4524 + 1459SOL HW1 4620 2.923 0.639 4.313 0.1867 0.0466 0.3767 + 1459SOL HW2 4621 2.820 0.555 4.386 0.4689 0.5949 1.4199 + 1460SOL OW 4622 2.624 2.058 1.369 -0.0319 -0.0773 0.1660 + 1460SOL HW1 4623 2.676 1.995 1.318 0.3099 -0.1957 0.6538 + 1460SOL HW2 4624 2.565 2.003 1.420 -0.4761 0.0494 -0.2139 + 1461SOL OW 4625 3.090 1.776 0.235 -0.2267 0.1885 -0.6594 + 1461SOL HW1 4626 3.080 1.825 0.154 2.4934 2.0190 0.0660 + 1461SOL HW2 4627 3.167 1.722 0.222 -0.0167 0.1807 0.5600 + 1462SOL OW 4628 1.850 1.948 0.303 0.2759 -0.0463 -0.1792 + 1462SOL HW1 4629 1.936 1.931 0.263 0.8784 0.8515 0.7172 + 1462SOL HW2 4630 1.795 1.877 0.271 0.6544 0.8271 -2.9097 + 1463SOL OW 4631 2.594 3.140 1.595 0.0187 0.3244 -0.5646 + 1463SOL HW1 4632 2.671 3.152 1.651 -0.0984 0.0401 -0.3414 + 1463SOL HW2 4633 2.618 3.182 1.513 -0.8800 3.3077 0.6385 + 1464SOL OW 4634 0.831 1.586 1.600 -0.0449 0.1890 0.0875 + 1464SOL HW1 4635 0.751 1.536 1.619 0.0512 0.2673 0.6823 + 1464SOL HW2 4636 0.800 1.661 1.548 -0.6156 1.2478 1.9159 + 1465SOL OW 4637 3.707 1.505 1.304 0.2757 0.3674 -0.1379 + 1465SOL HW1 4638 3.682 1.431 1.359 -0.2611 0.3464 -0.4020 + 1465SOL HW2 4639 3.757 1.563 1.361 1.5971 -0.6988 -0.1909 + 1466SOL OW 4640 3.982 0.085 1.503 -0.8953 0.0598 0.6199 + 1466SOL HW1 4641 3.924 0.120 1.571 -0.8598 0.1436 0.6068 + 1466SOL HW2 4642 4.048 0.035 1.550 -0.8509 0.1465 0.6479 + 1467SOL OW 4643 2.535 1.625 1.163 -0.1648 0.1869 -0.0082 + 1467SOL HW1 4644 2.614 1.571 1.160 1.0066 1.9213 -1.2500 + 1467SOL HW2 4645 2.463 1.564 1.143 1.1800 -0.7973 -1.9549 + 1468SOL OW 4646 3.300 0.498 0.863 -0.3953 0.5557 0.2590 + 1468SOL HW1 4647 3.328 0.552 0.789 -1.3895 -1.0380 -1.3159 + 1468SOL HW2 4648 3.205 0.507 0.866 -0.3130 1.0891 1.7455 + 1469SOL OW 4649 2.891 0.723 0.018 -0.0049 -0.3443 -0.2717 + 1469SOL HW1 4650 2.908 0.664 -0.056 0.6157 -0.9138 0.3291 + 1469SOL HW2 4651 2.796 0.736 0.016 -0.3084 -2.3627 0.3580 + 1470SOL OW 4652 1.869 2.256 0.785 0.2528 -0.5415 0.1175 + 1470SOL HW1 4653 1.867 2.161 0.772 0.7910 -0.7000 1.1177 + 1470SOL HW2 4654 1.779 2.279 0.806 -0.2277 -0.5671 -1.8205 + 1471SOL OW 4655 3.414 3.630 1.816 -0.4828 0.5653 0.0642 + 1471SOL HW1 4656 3.337 3.643 1.761 -1.1318 1.8448 1.2502 + 1471SOL HW2 4657 3.472 3.703 1.793 -0.0680 0.1949 -0.0709 + 1472SOL OW 4658 0.531 1.910 1.337 0.4514 0.1406 -0.2965 + 1472SOL HW1 4659 0.455 1.955 1.375 0.0219 -2.0295 1.5391 + 1472SOL HW2 4660 0.566 1.971 1.273 -1.7945 1.9055 0.1148 + 1473SOL OW 4661 1.065 1.947 0.584 -0.4290 -0.0207 -0.0378 + 1473SOL HW1 4662 1.116 2.023 0.559 1.0708 -0.7197 0.8509 + 1473SOL HW2 4663 1.048 1.958 0.678 1.5090 -1.7212 0.5623 + 1474SOL OW 4664 1.833 0.923 1.394 0.3850 -0.6871 0.2846 + 1474SOL HW1 4665 1.783 0.842 1.380 2.4293 -2.1799 1.2778 + 1474SOL HW2 4666 1.773 0.981 1.440 -1.0191 -1.7425 -0.1787 + 1475SOL OW 4667 2.194 3.014 0.818 0.0132 -0.3375 -0.3698 + 1475SOL HW1 4668 2.183 3.017 0.913 0.2361 -3.5059 -0.1710 + 1475SOL HW2 4669 2.125 2.954 0.788 0.0093 0.5447 -2.2019 + 1476SOL OW 4670 2.714 0.985 0.755 0.8357 0.7603 -0.3626 + 1476SOL HW1 4671 2.717 1.081 0.749 -0.5265 0.7657 -1.3884 + 1476SOL HW2 4672 2.762 0.964 0.835 1.6096 2.2643 -0.4154 + 1477SOL OW 4673 3.264 2.086 0.406 -0.1158 -0.0830 -0.3141 + 1477SOL HW1 4674 3.265 2.051 0.317 -0.8287 0.2229 -0.4458 + 1477SOL HW2 4675 3.333 2.038 0.451 1.4479 0.9975 -1.4928 + 1478SOL OW 4676 0.768 1.009 0.667 -0.5228 -0.3985 0.4080 + 1478SOL HW1 4677 0.762 0.937 0.729 -2.7820 -1.6282 -1.1803 + 1478SOL HW2 4678 0.845 0.989 0.614 -1.2897 -1.7855 -0.1901 + 1479SOL OW 4679 1.856 1.887 1.106 -0.1888 -0.1617 -0.2257 + 1479SOL HW1 4680 1.884 1.979 1.115 -0.8900 -0.0418 0.8384 + 1479SOL HW2 4681 1.761 1.891 1.109 -0.3153 -0.7245 -2.3318 + 1480SOL OW 4682 2.365 1.670 1.638 -0.4299 0.5055 -0.0675 + 1480SOL HW1 4683 2.372 1.744 1.578 0.0960 -0.3147 -1.0342 + 1480SOL HW2 4684 2.347 1.710 1.723 1.4950 1.8618 -0.2432 + 1481SOL OW 4685 3.676 4.386 3.043 0.1676 0.2731 0.0956 + 1481SOL HW1 4686 3.638 4.446 3.107 -0.4664 -1.1068 1.0311 + 1481SOL HW2 4687 3.626 4.305 3.053 1.5052 -0.6662 -0.6358 + 1482SOL OW 4688 3.234 0.605 1.550 -0.2132 0.2358 -0.2134 + 1482SOL HW1 4689 3.294 0.540 1.513 -1.2974 -0.9292 0.0545 + 1482SOL HW2 4690 3.286 0.685 1.553 0.1582 0.2028 -3.5531 + 1483SOL OW 4691 4.245 1.231 0.581 -0.1658 -0.2523 0.0099 + 1483SOL HW1 4692 4.173 1.274 0.536 -0.6791 -0.7142 0.3838 + 1483SOL HW2 4693 4.204 1.159 0.629 -0.0535 1.6564 3.1726 + 1484SOL OW 4694 1.305 0.532 1.908 0.5948 0.1689 0.1606 + 1484SOL HW1 4695 1.398 0.535 1.931 0.0478 1.5422 2.3545 + 1484SOL HW2 4696 1.299 0.582 1.827 1.7362 0.2221 0.0944 + 1485SOL OW 4697 3.583 2.162 0.193 -0.3398 -0.2625 0.1432 + 1485SOL HW1 4698 3.526 2.085 0.186 1.3922 -1.5384 -0.0706 + 1485SOL HW2 4699 3.624 2.154 0.279 1.1954 -0.5123 -0.6158 + 1486SOL OW 4700 3.523 3.415 0.813 -0.1920 0.3333 0.5447 + 1486SOL HW1 4701 3.615 3.417 0.790 -0.3397 1.2969 0.0255 + 1486SOL HW2 4702 3.518 3.455 0.900 -0.2171 0.9888 0.2415 + 1487SOL OW 4703 3.616 0.648 0.484 0.1879 -0.3354 -1.0037 + 1487SOL HW1 4704 3.672 0.575 0.509 -0.2625 0.2703 1.9770 + 1487SOL HW2 4705 3.554 0.611 0.421 1.9126 -1.7545 -1.8974 + 1488SOL OW 4706 1.915 1.476 3.523 -0.1351 -0.4736 -0.0872 + 1488SOL HW1 4707 1.849 1.545 3.518 -0.7801 -1.0797 -0.0377 + 1488SOL HW2 4708 1.877 1.410 3.581 0.5151 -0.8322 -0.0580 + 1489SOL OW 4709 3.707 2.168 1.614 0.1925 0.4626 -0.0691 + 1489SOL HW1 4710 3.697 2.254 1.654 -0.0140 0.7805 -0.7861 + 1489SOL HW2 4711 3.665 2.108 1.674 0.0408 0.9103 0.2738 + 1490SOL OW 4712 2.869 3.327 4.266 -0.0996 -0.5739 0.2912 + 1490SOL HW1 4713 2.897 3.414 4.236 2.4505 -1.0169 1.2080 + 1490SOL HW2 4714 2.929 3.267 4.222 0.5827 -1.5740 2.5472 + 1491SOL OW 4715 2.866 1.648 4.471 0.4608 -0.1531 -0.1302 + 1491SOL HW1 4716 2.895 1.596 4.546 0.8509 -0.2459 -0.3453 + 1491SOL HW2 4717 2.860 1.586 4.399 -0.2461 -0.1272 -0.0935 + 1492SOL OW 4718 4.304 2.194 2.106 -0.5392 0.3061 -0.0345 + 1492SOL HW1 4719 4.377 2.187 2.168 -1.0745 -0.3053 0.5406 + 1492SOL HW2 4720 4.344 2.226 2.025 0.3562 0.0587 0.3034 + 1493SOL OW 4721 2.149 0.765 4.298 0.1808 -0.6515 -0.5192 + 1493SOL HW1 4722 2.120 0.844 4.345 -0.6188 -0.3189 -1.5379 + 1493SOL HW2 4723 2.243 0.761 4.314 0.4104 1.0849 -1.2838 + 1494SOL OW 4724 3.347 1.665 0.186 0.8575 -0.4934 0.1162 + 1494SOL HW1 4725 3.432 1.666 0.143 0.5653 -1.8406 -0.5402 + 1494SOL HW2 4726 3.288 1.627 0.121 -0.6312 2.1050 -0.1068 + 1495SOL OW 4727 2.776 1.481 1.106 -0.2244 0.6753 -0.1728 + 1495SOL HW1 4728 2.729 1.432 1.039 0.9263 -1.2501 0.3837 + 1495SOL HW2 4729 2.868 1.475 1.079 0.1920 0.2942 1.3019 + 1496SOL OW 4730 1.195 0.604 2.180 0.4203 -0.0741 0.2076 + 1496SOL HW1 4731 1.244 0.570 2.105 2.7178 1.8248 0.7673 + 1496SOL HW2 4732 1.243 0.571 2.256 -0.9307 -0.6105 0.8533 + 1497SOL OW 4733 1.990 4.319 1.750 -0.4175 -0.0466 0.9150 + 1497SOL HW1 4734 1.979 4.410 1.778 0.0731 -0.1349 1.4134 + 1497SOL HW2 4735 1.905 4.278 1.769 -1.8349 1.1197 -2.5605 + 1498SOL OW 4736 2.721 0.816 3.360 0.1948 -0.2454 -0.1132 + 1498SOL HW1 4737 2.679 0.902 3.370 0.9915 0.4390 -2.4071 + 1498SOL HW2 4738 2.680 0.779 3.283 -1.1115 -2.5505 1.6215 + 1499SOL OW 4739 4.464 0.420 2.715 -0.1096 -0.0580 -0.5070 + 1499SOL HW1 4740 4.488 0.417 2.807 1.8014 0.2345 -0.9837 + 1499SOL HW2 4741 4.370 0.400 2.714 0.4157 -2.8313 1.2439 + 1500SOL OW 4742 3.148 1.881 1.498 -0.5021 -0.0314 0.1365 + 1500SOL HW1 4743 3.155 1.820 1.425 0.5701 0.6777 -0.3660 + 1500SOL HW2 4744 3.140 1.967 1.456 -0.9798 0.2713 0.8452 + 1501SOL OW 4745 2.995 0.919 2.516 -0.2005 0.0591 -0.2740 + 1501SOL HW1 4746 3.024 0.994 2.464 -0.9887 0.7112 0.2028 + 1501SOL HW2 4747 3.071 0.896 2.569 0.3913 -0.1812 -1.2235 + 1502SOL OW 4748 2.221 4.161 3.665 -0.0574 0.1634 0.2129 + 1502SOL HW1 4749 2.210 4.084 3.720 -0.6796 0.0256 -0.1060 + 1502SOL HW2 4750 2.222 4.126 3.575 -0.8595 0.5812 0.0387 + 1503SOL OW 4751 2.927 0.739 0.787 0.2252 0.2137 -0.1330 + 1503SOL HW1 4752 2.896 0.808 0.846 1.3026 0.5945 -0.0024 + 1503SOL HW2 4753 2.999 0.779 0.738 0.7102 -0.7438 -0.2256 + 1504SOL OW 4754 1.967 0.894 2.566 0.0777 0.1223 -0.6425 + 1504SOL HW1 4755 2.050 0.847 2.568 0.7195 1.1902 -1.8214 + 1504SOL HW2 4756 1.950 0.916 2.658 1.5962 0.7508 -0.5001 + 1505SOL OW 4757 2.423 2.704 0.072 0.6547 -0.6402 0.3628 + 1505SOL HW1 4758 2.511 2.705 0.111 0.5777 -1.0536 0.5565 + 1505SOL HW2 4759 2.366 2.675 0.144 -0.0277 2.1858 1.0210 + 1506SOL OW 4760 2.519 0.767 2.510 0.1182 -0.7671 -0.0503 + 1506SOL HW1 4761 2.571 0.847 2.513 0.9749 -1.2101 -2.1588 + 1506SOL HW2 4762 2.437 0.793 2.468 0.2304 -0.8996 -0.3549 + 1507SOL OW 4763 2.731 1.611 2.051 -0.4607 -0.9177 -0.0646 + 1507SOL HW1 4764 2.656 1.553 2.042 -0.7335 -0.3186 -1.7800 + 1507SOL HW2 4765 2.696 1.699 2.037 0.2905 -0.4948 0.6551 + 1508SOL OW 4766 1.522 4.322 3.825 0.5791 -0.1525 0.6657 + 1508SOL HW1 4767 1.587 4.383 3.791 0.0674 0.0175 -0.0111 + 1508SOL HW2 4768 1.456 4.377 3.866 0.0839 -0.2523 -0.0022 + 1509SOL OW 4769 3.926 0.405 2.452 0.3103 0.3694 0.0839 + 1509SOL HW1 4770 3.866 0.388 2.525 0.4007 2.3663 0.6401 + 1509SOL HW2 4771 3.999 0.452 2.491 1.2834 -0.2231 -0.9706 + 1510SOL OW 4772 3.081 1.692 3.339 -0.2661 0.2375 -0.4599 + 1510SOL HW1 4773 3.146 1.653 3.281 1.2558 0.4459 1.0967 + 1510SOL HW2 4774 3.028 1.618 3.368 0.5336 -0.2062 -0.1326 + 1511SOL OW 4775 1.876 1.515 1.828 -0.5138 -0.1899 0.6060 + 1511SOL HW1 4776 1.781 1.526 1.821 -0.1651 1.7895 -2.1055 + 1511SOL HW2 4777 1.906 1.593 1.874 -0.1136 -0.3514 0.6204 + 1512SOL OW 4778 2.837 1.055 1.935 -0.1552 -0.3514 0.1328 + 1512SOL HW1 4779 2.807 1.017 2.017 0.7729 -1.4239 -0.0166 + 1512SOL HW2 4780 2.813 0.991 1.868 -2.0791 1.0983 -0.6131 + 1513SOL OW 4781 1.400 1.987 2.483 0.0438 0.0771 0.0107 + 1513SOL HW1 4782 1.344 1.935 2.540 -1.2214 0.5986 -0.7259 + 1513SOL HW2 4783 1.389 1.947 2.396 2.0984 -0.8368 0.1322 + 1514SOL OW 4784 2.913 1.193 1.494 0.0762 -0.1712 -0.5073 + 1514SOL HW1 4785 2.993 1.170 1.446 1.1667 -0.6818 1.4974 + 1514SOL HW2 4786 2.902 1.287 1.477 1.5576 0.0850 -0.1570 + 1515SOL OW 4787 2.403 0.349 4.077 0.3379 -0.1712 -0.0666 + 1515SOL HW1 4788 2.471 0.321 4.017 0.0016 2.0617 -1.5625 + 1515SOL HW2 4789 2.444 0.419 4.129 -1.1019 2.0499 -1.8181 + 1516SOL OW 4790 1.650 1.050 2.162 -0.1927 -0.0884 -0.1415 + 1516SOL HW1 4791 1.567 1.098 2.163 0.4401 1.0538 -0.6064 + 1516SOL HW2 4792 1.716 1.119 2.153 0.8112 -0.9783 0.3798 + 1517SOL OW 4793 4.133 2.197 1.308 -0.3481 -0.2446 -0.3027 + 1517SOL HW1 4794 4.085 2.273 1.341 -2.4257 -1.4126 -0.5405 + 1517SOL HW2 4795 4.122 2.200 1.213 0.2732 -0.3629 -0.3790 + 1518SOL OW 4796 3.540 1.103 1.937 -0.1548 -0.0881 -0.1406 + 1518SOL HW1 4797 3.612 1.164 1.953 -2.2443 2.2312 0.9059 + 1518SOL HW2 4798 3.534 1.053 2.018 -2.2088 2.4894 1.3865 + 1519SOL OW 4799 3.650 0.361 2.528 -0.0398 0.6368 0.1880 + 1519SOL HW1 4800 3.636 0.446 2.487 -1.8672 0.6276 0.7590 + 1519SOL HW2 4801 3.589 0.359 2.602 -0.1759 -1.2354 0.0576 + 1520SOL OW 4802 2.483 2.167 2.882 0.2608 -0.4956 -0.5741 + 1520SOL HW1 4803 2.402 2.141 2.838 -0.0721 1.0549 -0.8745 + 1520SOL HW2 4804 2.550 2.111 2.842 -0.4027 -0.6780 -1.4469 + 1521SOL OW 4805 1.420 1.088 2.415 0.3458 -0.9260 0.4347 + 1521SOL HW1 4806 1.329 1.063 2.406 -0.5207 1.6133 1.7344 + 1521SOL HW2 4807 1.441 1.136 2.335 -0.1181 0.4252 1.1239 + 1522SOL OW 4808 2.683 0.965 4.005 0.3084 -0.2274 0.3237 + 1522SOL HW1 4809 2.732 1.010 3.937 0.7099 -0.8308 0.2003 + 1522SOL HW2 4810 2.682 1.026 4.079 -1.1214 0.8965 -0.5917 + 1523SOL OW 4811 1.932 3.861 2.319 -0.0905 -0.2830 -0.0886 + 1523SOL HW1 4812 1.853 3.905 2.351 -0.6993 -0.7338 -0.9444 + 1523SOL HW2 4813 1.905 3.819 2.237 0.7131 -1.5018 0.2559 + 1524SOL OW 4814 0.142 1.037 3.860 0.2112 0.0096 -0.2056 + 1524SOL HW1 4815 0.061 1.083 3.838 -0.7367 -1.6208 -0.2239 + 1524SOL HW2 4816 0.202 1.106 3.890 -0.2573 1.5994 -2.7466 + 1525SOL OW 4817 2.933 1.578 2.242 -0.3255 0.4102 0.1380 + 1525SOL HW1 4818 2.859 1.599 2.186 -0.8259 -1.0614 0.2094 + 1525SOL HW2 4819 2.960 1.662 2.280 -0.7158 1.2352 -1.3887 + 1526SOL OW 4820 3.247 2.090 1.729 -0.6269 0.1476 -0.8458 + 1526SOL HW1 4821 3.327 2.045 1.704 -0.3524 0.1039 0.0831 + 1526SOL HW2 4822 3.185 2.019 1.749 -0.8591 0.1813 -1.4347 + 1527SOL OW 4823 1.606 0.165 0.274 -0.3954 -0.1714 0.3343 + 1527SOL HW1 4824 1.587 0.082 0.317 -2.2682 0.3930 0.6465 + 1527SOL HW2 4825 1.536 0.174 0.208 0.8790 0.2573 -0.9872 + 1528SOL OW 4826 3.282 2.439 2.668 0.0684 0.0442 0.5919 + 1528SOL HW1 4827 3.290 2.350 2.633 -0.5266 -0.5886 2.0354 + 1528SOL HW2 4828 3.372 2.467 2.682 0.2479 -0.6043 0.7810 + 1529SOL OW 4829 0.279 1.991 3.457 0.0513 -0.1172 0.3619 + 1529SOL HW1 4830 0.279 1.963 3.365 -0.6442 1.8485 -0.2633 + 1529SOL HW2 4831 0.370 2.018 3.474 -0.1033 0.7754 -0.1709 + 1530SOL OW 4832 2.398 0.133 1.331 0.1800 -0.2031 0.3201 + 1530SOL HW1 4833 2.404 0.228 1.319 0.8657 -0.2662 0.0842 + 1530SOL HW2 4834 2.336 0.104 1.264 0.7788 -0.0363 -0.3279 + 1531SOL OW 4835 3.553 1.907 1.465 0.5916 -0.7630 -0.5581 + 1531SOL HW1 4836 3.520 1.952 1.543 1.1926 -0.7171 -0.3294 + 1531SOL HW2 4837 3.508 1.823 1.465 0.9979 -0.9851 0.1460 + 1532SOL OW 4838 2.974 1.777 3.753 0.3641 0.9121 0.0161 + 1532SOL HW1 4839 2.885 1.796 3.781 0.6124 2.3167 -0.0985 + 1532SOL HW2 4840 3.015 1.863 3.744 0.8397 0.4285 -2.8498 + 1533SOL OW 4841 2.821 0.175 4.373 0.3538 0.4243 -0.3686 + 1533SOL HW1 4842 2.880 0.224 4.315 -0.9095 0.1420 -1.9333 + 1533SOL HW2 4843 2.867 0.092 4.390 2.7852 2.2685 2.7825 + 1534SOL OW 4844 2.581 0.446 3.159 0.1078 0.2106 0.2448 + 1534SOL HW1 4845 2.585 0.542 3.160 -0.1152 0.2216 1.1854 + 1534SOL HW2 4846 2.606 0.422 3.071 -2.5474 1.2392 -0.8507 + 1535SOL OW 4847 2.876 1.526 3.669 0.0133 0.2703 0.1188 + 1535SOL HW1 4848 2.845 1.496 3.754 -0.6841 0.1824 -0.1658 + 1535SOL HW2 4849 2.911 1.614 3.686 -2.3012 1.2377 0.0707 + 1536SOL OW 4850 2.137 0.508 2.666 0.1285 -0.2713 -0.3224 + 1536SOL HW1 4851 2.165 0.580 2.610 0.4433 0.8716 1.2624 + 1536SOL HW2 4852 2.203 0.440 2.653 -0.7191 -0.6949 -2.6005 + 1537SOL OW 4853 2.142 1.491 2.436 0.4804 0.8163 0.0485 + 1537SOL HW1 4854 2.116 1.401 2.415 -0.6030 0.8183 1.3556 + 1537SOL HW2 4855 2.101 1.545 2.368 0.4015 0.4207 -0.2180 + 1538SOL OW 4856 2.367 0.894 2.810 0.3426 0.1978 -0.0101 + 1538SOL HW1 4857 2.317 0.897 2.892 -2.7011 -1.4061 -1.7132 + 1538SOL HW2 4858 2.378 0.985 2.785 -3.9928 0.6248 -0.8016 + 1539SOL OW 4859 1.808 0.824 0.170 0.3199 -0.0495 0.1885 + 1539SOL HW1 4860 1.738 0.775 0.127 -0.2896 0.2847 0.7859 + 1539SOL HW2 4861 1.889 0.788 0.134 -0.0975 -1.9434 1.0706 + 1540SOL OW 4862 1.934 2.763 3.506 0.5979 -0.4793 0.2929 + 1540SOL HW1 4863 1.879 2.722 3.440 0.2514 1.3733 -0.5847 + 1540SOL HW2 4864 2.023 2.734 3.486 0.5525 0.4517 -1.2695 + 1541SOL OW 4865 4.029 0.295 2.755 0.1333 0.5889 -0.0006 + 1541SOL HW1 4866 4.077 0.376 2.741 1.8177 -0.4948 -0.5992 + 1541SOL HW2 4867 4.096 0.228 2.770 -1.2678 -0.4139 2.1003 + 1542SOL OW 4868 3.189 1.467 1.925 -0.3554 0.6358 -0.3591 + 1542SOL HW1 4869 3.113 1.507 1.965 -1.7839 0.0633 -2.4374 + 1542SOL HW2 4870 3.158 1.384 1.891 1.7021 -0.5860 0.6014 + 1543SOL OW 4871 2.051 3.769 2.872 0.3042 0.5147 -0.0483 + 1543SOL HW1 4872 2.037 3.816 2.955 -0.9031 -1.2948 0.8031 + 1543SOL HW2 4873 1.965 3.768 2.830 0.3328 -0.8307 -0.1012 + 1544SOL OW 4874 2.274 1.937 2.510 0.0040 -0.0791 0.4375 + 1544SOL HW1 4875 2.186 1.911 2.484 0.6314 -2.0556 0.1880 + 1544SOL HW2 4876 2.319 1.957 2.428 0.0888 -0.0842 0.4822 + 1545SOL OW 4877 2.017 1.891 3.004 -0.3925 0.2603 0.3806 + 1545SOL HW1 4878 1.962 1.955 3.048 -0.5972 -0.1094 0.6660 + 1545SOL HW2 4879 1.979 1.882 2.916 0.2955 1.3405 -0.0340 + 1546SOL OW 4880 3.097 0.366 0.051 0.3352 0.4852 0.1630 + 1546SOL HW1 4881 3.143 0.308 -0.010 0.1647 0.1714 0.3312 + 1546SOL HW2 4882 3.133 0.453 0.033 -0.1105 0.4841 -0.7671 + 1547SOL OW 4883 2.792 2.436 1.219 -0.2070 0.3580 -0.4969 + 1547SOL HW1 4884 2.795 2.365 1.155 1.4224 0.1562 -0.2040 + 1547SOL HW2 4885 2.736 2.403 1.289 0.0332 -0.3943 -0.6542 + 1548SOL OW 4886 3.457 0.763 1.528 0.2006 0.3831 -0.6094 + 1548SOL HW1 4887 3.511 0.725 1.597 -1.3164 -0.9687 -0.1419 + 1548SOL HW2 4888 3.499 0.736 1.446 -0.8010 -2.2879 -0.2900 + 1549SOL OW 4889 2.278 1.033 0.062 0.4974 -0.0594 -0.4428 + 1549SOL HW1 4890 2.368 1.030 0.030 0.4136 1.0126 -0.7915 + 1549SOL HW2 4891 2.258 0.942 0.086 1.7733 -0.2499 -0.0622 + 1550SOL OW 4892 2.686 0.386 3.657 -0.5566 -0.3686 0.1322 + 1550SOL HW1 4893 2.698 0.472 3.698 -1.0435 -0.5106 0.5809 + 1550SOL HW2 4894 2.632 0.403 3.580 0.7279 -0.0354 -0.7105 + 1551SOL OW 4895 3.774 0.454 0.599 0.7547 0.2142 0.0208 + 1551SOL HW1 4896 3.702 0.392 0.613 0.7490 0.3920 0.7741 + 1551SOL HW2 4897 3.839 0.403 0.551 -1.0177 0.8310 -3.1489 + 1552SOL OW 4898 3.610 4.368 1.335 -0.1695 0.1177 -0.1272 + 1552SOL HW1 4899 3.614 4.282 1.295 -0.0043 -0.1525 0.4596 + 1552SOL HW2 4900 3.692 4.375 1.384 0.1399 0.8944 -0.7506 + 1553SOL OW 4901 2.416 1.520 2.062 -0.0171 0.3367 0.0997 + 1553SOL HW1 4902 2.435 1.459 1.991 -0.1336 -0.7942 1.0217 + 1553SOL HW2 4903 2.348 1.578 2.027 -0.4031 -0.4974 -0.5428 + 1554SOL OW 4904 1.436 0.836 2.768 0.0373 0.1387 0.6534 + 1554SOL HW1 4905 1.532 0.840 2.768 -0.0023 1.4973 -0.1992 + 1554SOL HW2 4906 1.414 0.804 2.681 -0.3362 1.9710 0.0561 + 1555SOL OW 4907 3.964 3.446 3.062 -0.0976 -0.4181 0.1941 + 1555SOL HW1 4908 3.889 3.434 3.120 -2.0164 -1.3938 -2.3788 + 1555SOL HW2 4909 4.038 3.409 3.110 -1.8398 -2.3189 1.5220 + 1556SOL OW 4910 2.296 4.013 1.881 0.0627 -0.0019 -0.4985 + 1556SOL HW1 4911 2.224 3.973 1.931 0.7384 1.4793 1.6956 + 1556SOL HW2 4912 2.373 3.961 1.905 0.6199 1.4897 1.0138 + 1557SOL OW 4913 2.716 4.211 2.558 0.5733 0.2317 -0.5028 + 1557SOL HW1 4914 2.706 4.233 2.465 -0.2002 1.1124 -0.2211 + 1557SOL HW2 4915 2.627 4.209 2.592 0.8129 -0.7305 0.0836 + 1558SOL OW 4916 1.416 0.740 2.479 -0.1491 -0.2350 -0.2046 + 1558SOL HW1 4917 1.376 0.658 2.450 -0.9396 0.0257 0.1325 + 1558SOL HW2 4918 1.492 0.751 2.421 -0.4089 -0.8698 -0.6785 + 1559SOL OW 4919 1.660 0.129 3.947 -0.8059 -0.2748 -0.2026 + 1559SOL HW1 4920 1.737 0.185 3.941 -0.7746 0.0114 2.4180 + 1559SOL HW2 4921 1.690 0.051 3.994 -1.7774 -0.7923 -0.4247 + 1560SOL OW 4922 2.137 1.492 2.816 0.0468 0.1668 -0.4794 + 1560SOL HW1 4923 2.044 1.473 2.818 -0.0216 0.5393 -0.0501 + 1560SOL HW2 4924 2.154 1.541 2.896 0.1881 1.9878 -1.5902 + 1561SOL OW 4925 1.872 3.967 3.222 -0.0881 0.0073 0.1609 + 1561SOL HW1 4926 1.931 4.027 3.176 0.4148 0.4839 1.4098 + 1561SOL HW2 4927 1.820 3.928 3.152 0.9970 0.3426 -0.8680 + 1562SOL OW 4928 3.344 4.058 1.212 0.0687 0.3192 0.4740 + 1562SOL HW1 4929 3.287 3.989 1.179 0.0334 1.0035 -0.9168 + 1562SOL HW2 4930 3.288 4.136 1.217 0.9969 1.1406 -1.4586 + 1563SOL OW 4931 3.688 1.823 2.272 -0.1114 0.3223 -0.1289 + 1563SOL HW1 4932 3.705 1.807 2.179 0.6179 0.1092 0.0443 + 1563SOL HW2 4933 3.615 1.886 2.272 1.9356 2.7659 -0.8839 + 1564SOL OW 4934 1.822 1.210 1.889 0.1282 -0.3887 -0.2771 + 1564SOL HW1 4935 1.910 1.236 1.915 -0.5415 0.8817 0.7712 + 1564SOL HW2 4936 1.826 1.204 1.794 1.0638 0.7373 -0.3178 + 1565SOL OW 4937 1.333 3.480 1.932 -0.4522 0.2263 -0.2601 + 1565SOL HW1 4938 1.422 3.470 1.966 -0.1850 -0.2915 -1.1157 + 1565SOL HW2 4939 1.337 3.560 1.879 -0.8826 1.0632 0.9247 + 1566SOL OW 4940 3.227 1.122 4.196 -0.2193 0.2384 -0.0891 + 1566SOL HW1 4941 3.146 1.107 4.148 1.1368 -0.6395 -2.1872 + 1566SOL HW2 4942 3.258 1.034 4.220 -1.1613 0.6970 2.9179 + 1567SOL OW 4943 2.712 1.426 2.987 -0.2474 -0.1541 0.3225 + 1567SOL HW1 4944 2.622 1.403 3.011 -0.9659 -0.8820 -2.7474 + 1567SOL HW2 4945 2.711 1.425 2.891 2.7518 1.0179 0.2412 + 1568SOL OW 4946 1.533 0.774 1.301 -0.5047 0.2033 0.5645 + 1568SOL HW1 4947 1.471 0.797 1.370 -1.1771 -1.5692 0.5719 + 1568SOL HW2 4948 1.604 0.729 1.347 0.1936 1.1379 0.3999 + 1569SOL OW 4949 1.942 0.398 2.803 -0.0003 0.2696 -0.1326 + 1569SOL HW1 4950 1.990 0.448 2.738 0.0670 0.8372 0.3523 + 1569SOL HW2 4951 2.005 0.383 2.874 0.3743 -1.6098 -0.8257 + 1570SOL OW 4952 2.158 0.234 3.989 0.2083 0.6993 -0.2152 + 1570SOL HW1 4953 2.252 0.246 3.998 0.0229 2.3343 -0.4505 + 1570SOL HW2 4954 2.121 0.272 4.069 -0.0961 -2.4328 1.2382 + 1571SOL OW 4955 2.449 4.157 2.146 0.1512 -0.2752 -0.3313 + 1571SOL HW1 4956 2.420 4.217 2.077 -1.2450 -0.4704 0.0751 + 1571SOL HW2 4957 2.472 4.077 2.099 0.6667 0.0963 -0.7239 + 1572SOL OW 4958 2.463 4.266 2.672 0.3080 -0.4416 -0.3736 + 1572SOL HW1 4959 2.420 4.279 2.587 1.2662 0.1420 -0.7775 + 1572SOL HW2 4960 2.404 4.209 2.721 -1.2216 0.8778 -0.6826 + 1573SOL OW 4961 2.961 1.621 1.846 -0.2902 -0.7354 0.3890 + 1573SOL HW1 4962 2.907 1.616 1.925 -1.2623 0.2426 -0.1972 + 1573SOL HW2 4963 2.909 1.576 1.779 -1.0310 1.3684 -0.5048 + 1574SOL OW 4964 0.222 0.265 2.719 0.1979 0.2719 0.2888 + 1574SOL HW1 4965 0.287 0.210 2.677 -2.6404 -3.1192 0.0565 + 1574SOL HW2 4966 0.154 0.277 2.653 -2.5237 -1.9483 2.5155 + 1575SOL OW 4967 2.214 0.832 1.531 0.0078 -0.3443 0.4360 + 1575SOL HW1 4968 2.187 0.902 1.472 -0.4402 -1.1787 -0.3592 + 1575SOL HW2 4969 2.187 0.862 1.618 1.2648 1.1869 0.3310 + 1576SOL OW 4970 0.723 1.119 2.102 -0.6689 -0.1563 0.7269 + 1576SOL HW1 4971 0.630 1.136 2.088 -0.1449 0.5650 -2.0916 + 1576SOL HW2 4972 0.759 1.203 2.132 -0.7277 -0.1449 0.7653 + 1577SOL OW 4973 2.664 1.841 3.479 -0.3053 -0.5947 -0.3410 + 1577SOL HW1 4974 2.703 1.910 3.425 -2.0335 0.4000 -0.3873 + 1577SOL HW2 4975 2.640 1.772 3.417 2.0459 -1.5529 -0.2099 + 1578SOL OW 4976 3.596 1.281 0.525 -0.1179 0.2752 -0.3991 + 1578SOL HW1 4977 3.563 1.350 0.582 0.2975 1.0264 -1.0602 + 1578SOL HW2 4978 3.526 1.215 0.524 -0.3816 0.5421 0.4744 + 1579SOL OW 4979 2.012 4.498 2.485 0.0250 -0.7543 0.0248 + 1579SOL HW1 4980 1.967 4.482 2.403 -1.5139 1.4761 0.3911 + 1579SOL HW2 4981 2.101 4.468 2.470 -1.3396 -4.4826 -0.9709 + 1580SOL OW 4982 2.916 1.126 3.023 0.0551 -0.2335 0.5574 + 1580SOL HW1 4983 2.891 1.179 3.098 -3.6372 1.0593 -1.4597 + 1580SOL HW2 4984 2.937 1.189 2.954 0.8259 -1.3925 -0.3141 + 1581SOL OW 4985 3.932 0.733 2.534 0.6519 0.1037 -0.6193 + 1581SOL HW1 4986 3.852 0.697 2.573 0.4882 -0.2147 -1.2428 + 1581SOL HW2 4987 4.002 0.700 2.590 0.3801 0.0176 -0.3263 + 1582SOL OW 4988 3.644 0.146 3.457 0.0938 0.3745 -0.2814 + 1582SOL HW1 4989 3.640 0.138 3.553 0.6201 1.0481 -0.1964 + 1582SOL HW2 4990 3.729 0.185 3.440 -0.6807 1.8350 -0.9142 + 1583SOL OW 4991 2.630 2.010 1.719 0.3663 0.0762 0.7827 + 1583SOL HW1 4992 2.553 2.035 1.667 -0.3895 -1.5673 1.0748 + 1583SOL HW2 4993 2.660 2.091 1.759 -0.8009 0.8529 0.0952 + 1584SOL OW 4994 2.997 1.889 2.922 0.5563 0.4017 -0.2111 + 1584SOL HW1 4995 2.930 1.957 2.924 1.9254 1.7716 1.4777 + 1584SOL HW2 4996 2.961 1.820 2.867 -1.3322 2.0268 -1.0524 + 1585SOL OW 4997 2.551 0.121 2.700 0.4324 0.0925 -0.2339 + 1585SOL HW1 4998 2.646 0.112 2.711 0.4277 -1.8508 -1.5235 + 1585SOL HW2 4999 2.535 0.098 2.608 -1.2866 0.4472 -0.0449 + 1586SOL OW 5000 1.751 2.391 4.220 0.0923 0.8472 -0.3822 + 1586SOL HW1 5001 1.822 2.380 4.157 0.6110 0.7908 0.2131 + 1586SOL HW2 5002 1.672 2.396 4.166 0.2284 -1.8580 -0.9391 + 1587SOL OW 5003 3.818 1.614 1.973 -0.2320 -0.5735 -0.6182 + 1587SOL HW1 5004 3.780 1.529 1.951 0.6837 -1.0482 -0.3752 + 1587SOL HW2 5005 3.907 1.594 2.002 -0.1974 0.4119 -0.0317 + 1588SOL OW 5006 3.280 0.254 2.894 0.1615 0.4019 -0.0138 + 1588SOL HW1 5007 3.340 0.212 2.956 0.6745 0.0493 -0.7398 + 1588SOL HW2 5008 3.227 0.313 2.948 -0.3014 -0.8859 0.9635 + 1589SOL OW 5009 2.153 4.406 3.347 0.4259 -0.2495 0.3732 + 1589SOL HW1 5010 2.092 4.423 3.275 0.3020 -1.3679 0.2029 + 1589SOL HW2 5011 2.240 4.412 3.307 0.3697 -0.4796 0.2179 + 1590SOL OW 5012 2.504 2.072 3.429 0.3888 0.3108 -0.4972 + 1590SOL HW1 5013 2.539 2.001 3.483 2.4841 0.6467 -1.3507 + 1590SOL HW2 5014 2.465 2.133 3.491 1.3312 -0.0968 0.5027 + 1591SOL OW 5015 2.869 1.261 1.759 -0.2040 0.1642 0.2787 + 1591SOL HW1 5016 2.932 1.237 1.690 0.3601 1.5759 0.2823 + 1591SOL HW2 5017 2.848 1.178 1.801 1.4206 -0.3874 0.0752 + 1592SOL OW 5018 1.967 0.068 3.922 -0.2252 0.8776 -0.2324 + 1592SOL HW1 5019 2.035 0.131 3.946 2.0065 -0.0823 -3.5181 + 1592SOL HW2 5020 2.003 -0.017 3.948 -1.7385 0.6489 1.1667 + 1593SOL OW 5021 2.338 1.566 2.621 -0.1531 0.4405 -0.6308 + 1593SOL HW1 5022 2.279 1.534 2.553 0.3084 -2.2214 0.1677 + 1593SOL HW2 5023 2.297 1.539 2.703 1.4758 -0.2523 -0.0249 + 1594SOL OW 5024 3.177 1.146 2.929 0.6582 0.0917 0.0468 + 1594SOL HW1 5025 3.152 1.237 2.946 -0.0488 0.0617 -0.7875 + 1594SOL HW2 5026 3.255 1.132 2.983 0.5255 1.0621 0.5032 + 1595SOL OW 5027 2.169 0.065 2.164 0.2495 0.0118 -0.3140 + 1595SOL HW1 5028 2.226 0.084 2.239 1.5954 0.6038 -1.4690 + 1595SOL HW2 5029 2.096 0.126 2.174 -0.2149 -0.7503 1.1820 + 1596SOL OW 5030 2.004 1.847 2.335 -0.1994 0.2926 0.2149 + 1596SOL HW1 5031 1.976 1.889 2.416 1.1236 0.5406 0.5485 + 1596SOL HW2 5032 2.004 1.918 2.270 1.3664 0.6837 0.6228 + 1597SOL OW 5033 2.979 1.093 4.070 0.0768 -0.2170 0.2011 + 1597SOL HW1 5034 3.031 1.140 4.005 0.4762 -1.5698 -0.4720 + 1597SOL HW2 5035 2.905 1.151 4.087 0.0117 0.2108 -1.4037 + 1598SOL OW 5036 2.353 1.833 4.500 0.1080 -0.1786 0.1858 + 1598SOL HW1 5037 2.429 1.789 4.461 -0.5351 -1.1950 0.0426 + 1598SOL HW2 5038 2.316 1.884 4.429 -0.4051 -1.1443 -0.2593 + 1599SOL OW 5039 3.920 0.100 3.072 0.0936 -0.1505 0.9090 + 1599SOL HW1 5040 3.862 0.173 3.049 -0.7086 -1.2567 -0.6272 + 1599SOL HW2 5041 3.912 0.093 3.168 0.9736 2.4137 1.1971 + 1600SOL OW 5042 2.548 4.233 4.530 0.2184 0.5400 -0.5387 + 1600SOL HW1 5043 2.486 4.183 4.476 -0.9652 -1.9534 2.8948 + 1600SOL HW2 5044 2.492 4.293 4.579 0.6996 -0.2710 1.0419 + 1601SOL OW 5045 4.023 4.276 3.688 0.4352 0.2353 0.0524 + 1601SOL HW1 5046 4.061 4.191 3.668 0.9838 1.0821 -2.6462 + 1601SOL HW2 5047 3.953 4.257 3.751 1.5277 -1.9965 0.6434 + 1602SOL OW 5048 0.030 0.334 2.498 -0.0666 -0.1894 0.7936 + 1602SOL HW1 5049 -0.030 0.296 2.433 0.0553 -0.2419 0.7125 + 1602SOL HW2 5050 -0.027 0.385 2.555 -0.2666 -0.6891 1.0446 + 1603SOL OW 5051 2.611 0.947 2.176 -0.4015 -0.1859 -0.4623 + 1603SOL HW1 5052 2.651 0.974 2.259 3.0942 0.8600 -2.3608 + 1603SOL HW2 5053 2.552 1.019 2.153 1.1233 1.1185 -0.4302 + 1604SOL OW 5054 1.224 3.132 1.977 -0.4717 0.6333 0.9662 + 1604SOL HW1 5055 1.284 3.087 1.917 -1.1367 1.7289 -0.5349 + 1604SOL HW2 5056 1.222 3.076 2.055 1.1102 -0.3335 0.3370 + 1605SOL OW 5057 2.117 1.487 3.339 0.3083 0.2191 -0.5759 + 1605SOL HW1 5058 2.105 1.563 3.282 -0.2094 0.3001 -0.3580 + 1605SOL HW2 5059 2.048 1.495 3.405 0.6248 -0.1162 -0.2016 + 1606SOL OW 5060 2.258 1.118 3.376 0.0527 0.1014 0.1811 + 1606SOL HW1 5061 2.218 1.172 3.308 0.5198 0.4315 0.1633 + 1606SOL HW2 5062 2.320 1.062 3.329 0.0052 -0.0235 0.2685 + 1607SOL OW 5063 4.382 4.087 3.772 0.4808 0.2399 0.2134 + 1607SOL HW1 5064 4.471 4.077 3.807 0.7834 0.5979 -0.4460 + 1607SOL HW2 5065 4.331 4.119 3.847 0.5660 -1.4090 1.0062 + 1608SOL OW 5066 1.095 3.625 2.423 0.1530 -0.6665 -0.3644 + 1608SOL HW1 5067 1.144 3.628 2.505 2.0396 -0.2013 -1.4729 + 1608SOL HW2 5068 1.091 3.532 2.401 0.2567 -0.7355 -0.0957 + 1609SOL OW 5069 2.369 0.222 3.124 -0.6584 0.6430 0.4901 + 1609SOL HW1 5070 2.434 0.292 3.129 0.2748 -0.2622 1.4177 + 1609SOL HW2 5071 2.409 0.157 3.066 0.8794 -1.5045 3.7788 + 1610SOL OW 5072 2.304 1.047 2.469 -0.2971 0.4107 0.3306 + 1610SOL HW1 5073 2.272 1.109 2.533 1.8860 0.4883 1.4062 + 1610SOL HW2 5074 2.342 1.101 2.399 1.7069 0.3395 1.3209 + 1611SOL OW 5075 2.576 2.466 3.631 -0.4943 0.1811 0.1119 + 1611SOL HW1 5076 2.540 2.380 3.653 1.2092 -0.3045 1.0713 + 1611SOL HW2 5077 2.588 2.510 3.716 0.4443 0.6175 -0.2384 + 1612SOL OW 5078 3.302 1.521 4.027 0.1044 0.1972 0.1162 + 1612SOL HW1 5079 3.371 1.510 3.962 -0.4022 2.3277 -0.8074 + 1612SOL HW2 5080 3.336 1.586 4.088 0.2016 -1.1080 1.4992 + 1613SOL OW 5081 2.835 1.156 0.218 0.2793 0.1917 0.3264 + 1613SOL HW1 5082 2.800 1.094 0.282 -1.7998 1.2623 0.2489 + 1613SOL HW2 5083 2.758 1.191 0.174 1.5540 1.3996 -0.9806 + 1614SOL OW 5084 3.457 1.618 1.479 0.2492 -0.1640 -0.1330 + 1614SOL HW1 5085 3.399 1.602 1.554 0.2856 0.7174 0.0951 + 1614SOL HW2 5086 3.544 1.599 1.512 -0.0115 -2.8155 -0.8693 + 1615SOL OW 5087 2.546 2.263 0.545 -0.5665 0.4126 -0.6755 + 1615SOL HW1 5088 2.590 2.210 0.612 1.6098 0.1251 -2.2604 + 1615SOL HW2 5089 2.457 2.229 0.541 -0.0936 -1.0028 0.5431 + 1616SOL OW 5090 2.223 0.363 1.399 0.1760 0.3718 -0.3636 + 1616SOL HW1 5091 2.130 0.348 1.385 0.2391 0.0870 -0.4797 + 1616SOL HW2 5092 2.233 0.371 1.494 0.2717 -1.1929 -0.2259 + 1617SOL OW 5093 2.007 4.558 3.182 -0.6177 -0.0904 0.1407 + 1617SOL HW1 5094 2.013 4.653 3.193 1.2284 -0.1775 0.1656 + 1617SOL HW2 5095 2.019 4.544 3.088 0.3471 -0.3507 0.2911 + 1618SOL OW 5096 2.496 1.484 4.498 0.1057 0.1942 0.1389 + 1618SOL HW1 5097 2.513 1.570 4.460 0.9632 0.3380 0.8281 + 1618SOL HW2 5098 2.407 1.462 4.469 -0.0172 1.1884 -0.2604 + 1619SOL OW 5099 3.089 0.228 3.713 -0.1003 0.0529 0.4509 + 1619SOL HW1 5100 3.038 0.151 3.736 -0.9463 -0.1162 -1.8050 + 1619SOL HW2 5101 3.035 0.302 3.742 -0.6172 -0.1676 0.0673 + 1620SOL OW 5102 1.103 0.992 1.522 0.0347 -0.7342 0.0679 + 1620SOL HW1 5103 1.013 0.969 1.545 -0.6152 1.5582 -0.0382 + 1620SOL HW2 5104 1.099 1.085 1.499 2.2300 -0.8785 -1.0418 + 1621SOL OW 5105 2.944 3.114 4.008 -0.2378 -0.1956 0.4296 + 1621SOL HW1 5106 2.901 3.036 3.972 1.6768 -1.5279 0.9756 + 1621SOL HW2 5107 2.970 3.164 3.931 -1.5464 -0.0304 0.0758 + 1622SOL OW 5108 2.387 0.820 3.404 0.9789 -0.5133 -0.1414 + 1622SOL HW1 5109 2.394 0.810 3.310 1.5046 -2.7812 0.1269 + 1622SOL HW2 5110 2.352 0.737 3.436 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HW2 5734 2.582 3.905 2.264 -0.4970 -0.4870 0.1082 + 1831SOL OW 5735 1.794 3.396 0.734 -0.0906 -0.3150 0.2667 + 1831SOL HW1 5736 1.815 3.481 0.772 -0.6277 -0.2106 0.3313 + 1831SOL HW2 5737 1.843 3.394 0.652 -1.6358 0.8962 -0.7137 + 1832SOL OW 5738 2.680 2.471 0.850 0.5003 0.6212 0.0551 + 1832SOL HW1 5739 2.681 2.400 0.913 -1.5444 -0.0442 -0.6190 + 1832SOL HW2 5740 2.748 2.448 0.786 0.8191 0.0143 0.6179 + 1833SOL OW 5741 3.092 2.973 4.219 0.0343 -0.1070 -0.3567 + 1833SOL HW1 5742 3.034 3.020 4.160 0.8315 -0.6423 -1.5848 + 1833SOL HW2 5743 3.159 3.037 4.243 -1.3902 0.6983 1.5655 + 1834SOL OW 5744 3.618 3.661 4.420 -0.6331 -0.2890 0.7990 + 1834SOL HW1 5745 3.529 3.680 4.389 0.1341 0.5538 -0.9941 + 1834SOL HW2 5746 3.645 3.742 4.464 -1.3046 -1.0886 2.7068 + 1835SOL OW 5747 1.350 4.126 1.222 -0.1881 0.7912 -0.0394 + 1835SOL HW1 5748 1.443 4.132 1.202 0.3746 -1.5507 1.6723 + 1835SOL HW2 5749 1.317 4.215 1.208 2.7425 2.1925 1.5170 + 1836SOL OW 5750 1.344 2.840 4.326 -0.2153 0.3565 0.1556 + 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1842SOL OW 5768 4.177 2.569 1.828 -0.0942 -0.2928 -0.5312 + 1842SOL HW1 5769 4.270 2.563 1.806 -0.6662 -3.2242 -2.4442 + 1842SOL HW2 5770 4.175 2.573 1.924 2.0389 2.2020 -0.5136 + 1843SOL OW 5771 2.852 3.677 2.987 -0.3496 -0.4438 -0.1520 + 1843SOL HW1 5772 2.808 3.702 2.907 -1.0141 -0.7466 0.1172 + 1843SOL HW2 5773 2.909 3.603 2.962 0.4760 0.3461 -0.6252 + 1844SOL OW 5774 2.368 1.485 0.579 -0.3330 -0.1923 -0.2592 + 1844SOL HW1 5775 2.463 1.468 0.573 -0.2378 0.1418 0.2732 + 1844SOL HW2 5776 2.361 1.559 0.639 -1.0442 -1.4120 1.1968 + 1845SOL OW 5777 3.796 3.395 0.782 -0.2892 0.1502 0.1239 + 1845SOL HW1 5778 3.871 3.357 0.829 0.0363 0.6843 0.0365 + 1845SOL HW2 5779 3.801 3.357 0.695 -0.1782 0.1118 0.1466 + 1846SOL OW 5780 2.439 4.052 3.329 -0.2743 -0.0872 0.2245 + 1846SOL HW1 5781 2.475 4.133 3.293 1.2556 -0.4882 0.8027 + 1846SOL HW2 5782 2.346 4.070 3.341 0.2092 1.8783 1.1546 + 1847SOL OW 5783 4.091 0.072 3.652 0.3278 0.5105 0.7026 + 1847SOL HW1 5784 4.166 0.078 3.711 2.3141 -0.8020 -1.6074 + 1847SOL HW2 5785 4.091 -0.019 3.623 -0.4187 1.1855 -1.5368 + 1848SOL OW 5786 2.214 2.114 0.896 0.1524 -0.4534 0.8086 + 1848SOL HW1 5787 2.167 2.165 0.963 -0.1638 0.1795 0.1131 + 1848SOL HW2 5788 2.201 2.023 0.922 0.2826 -0.1996 1.7757 + 1849SOL OW 5789 3.539 3.388 3.967 -0.2067 -0.6197 -0.4174 + 1849SOL HW1 5790 3.556 3.430 4.051 -0.4003 -0.2536 -0.5621 + 1849SOL HW2 5791 3.453 3.345 3.978 -1.1944 1.1448 -1.0922 + 1850SOL OW 5792 2.970 2.027 4.209 0.2769 -0.4672 0.9480 + 1850SOL HW1 5793 3.016 2.111 4.213 -0.4736 -0.0636 1.2366 + 1850SOL HW2 5794 2.911 2.028 4.285 -0.1641 -0.9976 0.6183 + 1851SOL OW 5795 4.162 1.967 1.707 -0.0450 -0.2239 0.1101 + 1851SOL HW1 5796 4.071 1.940 1.692 -0.1429 -0.1076 0.4913 + 1851SOL HW2 5797 4.176 1.955 1.801 0.4812 -0.6839 -0.0266 + 1852SOL OW 5798 1.377 4.253 0.646 -0.1103 0.1811 -0.2419 + 1852SOL HW1 5799 1.357 4.200 0.723 -0.4985 0.2387 -0.3000 + 1852SOL HW2 5800 1.304 4.316 0.641 -0.3519 -0.1541 -0.9501 + 1853SOL OW 5801 2.514 3.797 1.871 0.0392 0.2652 0.3143 + 1853SOL HW1 5802 2.577 3.725 1.861 -3.1021 -2.4747 -0.7776 + 1853SOL HW2 5803 2.493 3.823 1.781 -1.4953 0.0675 0.5937 + 1854SOL OW 5804 1.593 1.385 0.632 -0.0364 -0.0737 0.5512 + 1854SOL HW1 5805 1.546 1.416 0.710 -0.8180 1.8802 -0.6642 + 1854SOL HW2 5806 1.544 1.309 0.603 -1.2637 0.7169 0.4979 + 1855SOL OW 5807 2.822 2.507 2.601 -0.7006 0.4827 -0.1041 + 1855SOL HW1 5808 2.776 2.586 2.572 -2.5109 -1.0064 -1.4336 + 1855SOL HW2 5809 2.808 2.445 2.530 3.0340 -0.2000 -0.3646 + 1856SOL OW 5810 1.702 4.462 1.139 0.3175 0.1540 0.2384 + 1856SOL HW1 5811 1.794 4.460 1.164 0.2335 -1.4184 0.5179 + 1856SOL HW2 5812 1.701 4.501 1.052 1.2484 0.2145 0.2537 + 1857SOL OW 5813 3.012 3.237 1.433 0.2113 -0.6806 -0.2475 + 1857SOL HW1 5814 3.062 3.163 1.398 0.5239 -1.9858 2.7941 + 1857SOL HW2 5815 3.074 3.309 1.438 -0.1178 -0.1296 -3.3278 + 1858SOL OW 5816 3.651 3.453 4.217 -0.2743 0.2150 0.0921 + 1858SOL HW1 5817 3.606 3.496 4.290 -0.5466 -1.6739 1.0697 + 1858SOL HW2 5818 3.739 3.437 4.250 -0.3962 -0.6297 -0.0025 + 1859SOL OW 5819 3.895 2.849 0.174 -0.4744 -0.2182 0.0346 + 1859SOL HW1 5820 3.989 2.864 0.185 -0.4170 0.3969 -1.1952 + 1859SOL HW2 5821 3.885 2.824 0.082 -0.7806 -6.3883 1.5129 + 1860SOL OW 5822 2.840 1.977 0.174 0.5169 -0.8277 0.2557 + 1860SOL HW1 5823 2.835 2.045 0.242 -1.6216 0.8111 -1.4530 + 1860SOL HW2 5824 2.756 1.933 0.177 0.3296 -0.6293 -1.4087 + 1861SOL OW 5825 4.216 2.857 3.800 -0.3586 0.4279 0.3554 + 1861SOL HW1 5826 4.305 2.882 3.777 -0.5315 0.1584 -0.6270 + 1861SOL HW2 5827 4.217 2.849 3.895 1.1070 -1.2131 0.2375 + 1862SOL OW 5828 2.806 2.154 0.378 0.2891 0.1161 0.3353 + 1862SOL HW1 5829 2.730 2.171 0.433 0.4167 -2.3458 1.3255 + 1862SOL HW2 5830 2.881 2.160 0.438 0.8470 1.9457 -0.5162 + 1863SOL OW 5831 3.031 2.168 4.535 0.2328 0.1383 0.4799 + 1863SOL HW1 5832 3.044 2.073 4.546 1.4031 0.4356 1.7120 + 1863SOL HW2 5833 3.075 2.207 4.610 3.4348 1.9068 -2.2247 + 1864SOL OW 5834 2.239 2.642 1.080 -0.3667 0.1859 0.3980 + 1864SOL HW1 5835 2.312 2.602 1.034 -0.0801 -0.7413 1.6405 + 1864SOL HW2 5836 2.164 2.631 1.022 -0.1011 -1.3789 0.3425 + 1865SOL OW 5837 0.521 3.073 1.051 0.0711 0.4300 0.0497 + 1865SOL HW1 5838 0.457 3.134 1.014 0.7460 0.6629 -0.7387 + 1865SOL HW2 5839 0.468 3.004 1.092 -0.6726 0.3490 -1.0467 + 1866SOL OW 5840 3.996 3.038 4.372 -0.2483 0.2072 -0.0012 + 1866SOL HW1 5841 4.001 3.055 4.278 -0.9789 0.0677 -0.0710 + 1866SOL HW2 5842 4.087 3.030 4.400 0.0023 1.1154 -0.5315 + 1867SOL OW 5843 3.082 0.513 1.993 -0.6151 0.3989 0.5756 + 1867SOL HW1 5844 3.168 0.487 2.026 -0.7510 2.5006 2.6446 + 1867SOL HW2 5845 3.093 0.515 1.898 1.3957 -0.1065 0.7796 + 1868SOL OW 5846 1.351 1.195 3.655 0.1275 -0.2667 -0.4663 + 1868SOL HW1 5847 1.360 1.283 3.618 2.9797 -0.4352 -0.2628 + 1868SOL HW2 5848 1.311 1.144 3.585 -0.1303 0.8393 -1.1368 + 1869SOL OW 5849 1.289 2.492 1.172 0.2186 -0.4402 -0.5796 + 1869SOL HW1 5850 1.198 2.496 1.143 0.1797 1.7089 -0.1952 + 1869SOL HW2 5851 1.336 2.454 1.098 -0.3373 2.3942 -2.4507 + 1870SOL OW 5852 3.419 1.071 0.597 0.3090 -0.3163 -0.3652 + 1870SOL HW1 5853 3.399 1.067 0.690 -0.4528 0.1119 -0.5043 + 1870SOL HW2 5854 3.486 1.004 0.583 -0.2451 -1.0072 0.3190 + 1871SOL OW 5855 3.259 1.028 3.489 0.3738 0.0041 0.1528 + 1871SOL HW1 5856 3.210 0.958 3.447 0.9471 0.7475 -1.8074 + 1871SOL HW2 5857 3.192 1.086 3.526 -0.1076 -1.4196 1.6252 + 1872SOL OW 5858 4.329 1.496 0.864 0.3877 0.3529 -0.4840 + 1872SOL HW1 5859 4.337 1.570 0.925 0.3446 -0.9352 1.1275 + 1872SOL HW2 5860 4.370 1.423 0.910 -0.3273 -0.8278 -1.7024 + 1873SOL OW 5861 2.835 3.521 1.371 -0.4157 -0.0768 -0.2692 + 1873SOL HW1 5862 2.852 3.443 1.318 -0.3088 -1.0961 1.2437 + 1873SOL HW2 5863 2.746 3.507 1.405 -0.3274 0.3832 0.1446 + 1874SOL OW 5864 3.034 2.497 1.090 0.1750 -0.1164 -0.0258 + 1874SOL HW1 5865 2.946 2.500 1.127 0.4717 -0.3819 0.7264 + 1874SOL HW2 5866 3.088 2.464 1.162 0.7252 -0.8810 -0.7874 + 1875SOL OW 5867 3.396 2.332 1.442 -0.2525 -0.0233 0.0240 + 1875SOL HW1 5868 3.467 2.390 1.471 -1.3898 1.2135 0.3690 + 1875SOL HW2 5869 3.357 2.299 1.524 -0.4275 -0.2752 -0.1606 + 1876SOL OW 5870 2.666 3.772 3.990 0.5898 0.1768 0.0689 + 1876SOL HW1 5871 2.697 3.857 3.959 1.2524 -0.3566 -0.7421 + 1876SOL HW2 5872 2.677 3.775 4.085 1.7200 0.5463 -0.0738 + 1877SOL OW 5873 3.984 3.344 0.206 0.1880 0.0060 0.5491 + 1877SOL HW1 5874 3.917 3.293 0.161 0.6666 -0.3389 0.2180 + 1877SOL HW2 5875 3.948 3.432 0.211 -1.1763 -0.6022 2.2207 + 1878SOL OW 5876 3.520 1.595 3.808 -0.1029 0.6117 -0.3170 + 1878SOL HW1 5877 3.550 1.506 3.791 -1.8030 0.2824 -1.6761 + 1878SOL HW2 5878 3.549 1.646 3.732 0.0434 1.0276 0.0121 + 1879SOL OW 5879 0.024 2.336 1.032 0.8761 0.0401 0.2639 + 1879SOL HW1 5880 -0.066 2.304 1.044 0.9679 0.0707 1.0957 + 1879SOL HW2 5881 0.046 2.313 0.942 -0.2499 0.7335 -0.1987 + 1880SOL OW 5882 3.467 3.071 1.358 0.4547 -0.0830 0.9298 + 1880SOL HW1 5883 3.560 3.071 1.336 0.3894 1.8723 0.5437 + 1880SOL HW2 5884 3.456 3.148 1.416 -1.4250 1.4530 -1.3612 + 1881SOL OW 5885 4.355 4.090 1.095 0.8678 -0.0960 -0.0412 + 1881SOL HW1 5886 4.395 4.177 1.096 1.2866 -0.2575 -1.6417 + 1881SOL HW2 5887 4.317 4.082 1.007 0.7766 -1.4953 0.1129 + 1882SOL OW 5888 3.836 2.779 1.799 0.0504 -0.1999 0.2026 + 1882SOL HW1 5889 3.836 2.694 1.842 -1.0699 0.0382 0.6663 + 1882SOL HW2 5890 3.906 2.772 1.733 0.2023 -1.3461 0.4767 + 1883SOL OW 5891 3.488 4.048 0.185 0.5309 0.1867 -0.1780 + 1883SOL HW1 5892 3.530 4.055 0.271 1.9702 -0.2235 -0.8413 + 1883SOL HW2 5893 3.394 4.050 0.204 0.8382 -0.2597 1.4358 + 1884SOL OW 5894 4.466 3.367 4.140 0.6500 0.1991 -0.3127 + 1884SOL HW1 5895 4.513 3.442 4.177 1.7467 -1.8702 2.6906 + 1884SOL HW2 5896 4.529 3.326 4.081 -0.4166 2.3251 -3.0772 + 1885SOL OW 5897 3.322 3.019 0.412 0.3185 0.2998 0.1482 + 1885SOL HW1 5898 3.253 2.952 0.417 1.9523 -1.4086 0.1132 + 1885SOL HW2 5899 3.365 3.016 0.497 3.0230 -1.5748 -1.2342 + 1886SOL OW 5900 3.755 3.583 2.382 0.0738 -0.3522 -0.1077 + 1886SOL HW1 5901 3.679 3.586 2.325 0.1247 0.0399 -0.1515 + 1886SOL HW2 5902 3.830 3.579 2.322 0.1493 0.4758 -0.0727 + 1887SOL OW 5903 2.289 2.699 4.229 0.1779 -0.0520 -0.1477 + 1887SOL HW1 5904 2.374 2.744 4.238 0.1012 -0.1143 0.9130 + 1887SOL HW2 5905 2.228 2.769 4.205 0.8878 -0.3236 -2.9060 + 1888SOL OW 5906 2.880 2.773 0.607 -0.2431 0.4720 -0.2633 + 1888SOL HW1 5907 2.826 2.837 0.560 -1.1593 -0.0284 0.1058 + 1888SOL HW2 5908 2.850 2.779 0.697 -0.6915 -0.8668 -0.3264 + 1889SOL OW 5909 3.226 1.859 0.709 -0.1363 -0.0362 0.2297 + 1889SOL HW1 5910 3.315 1.873 0.741 -0.4407 1.7026 0.3707 + 1889SOL HW2 5911 3.179 1.939 0.734 -0.6336 0.9954 -3.6054 + 1890SOL OW 5912 2.979 4.059 1.640 -0.3149 0.2861 -0.0424 + 1890SOL HW1 5913 2.915 4.042 1.570 0.7844 -2.1425 -0.5368 + 1890SOL HW2 5914 2.930 4.045 1.721 -1.0617 0.9975 -0.3693 + 1891SOL OW 5915 2.462 3.233 1.048 0.6800 -0.1267 0.4589 + 1891SOL HW1 5916 2.494 3.144 1.035 1.1622 0.3879 -2.1984 + 1891SOL HW2 5917 2.425 3.258 0.964 -0.5734 1.7495 1.5297 + 1892SOL OW 5918 0.502 1.723 0.043 0.2582 0.1840 0.0090 + 1892SOL HW1 5919 0.563 1.769 -0.015 -0.5013 1.1731 -0.0224 + 1892SOL HW2 5920 0.464 1.654 -0.011 -0.8881 1.4726 -0.8650 + 1893SOL OW 5921 3.611 3.380 0.310 0.4205 -0.4620 -0.1425 + 1893SOL HW1 5922 3.601 3.452 0.247 -2.2542 -0.8009 -0.1552 + 1893SOL HW2 5923 3.611 3.301 0.256 1.2045 -0.5920 0.0437 + 1894SOL OW 5924 3.703 3.197 1.346 0.3659 0.0728 -0.6664 + 1894SOL HW1 5925 3.706 3.216 1.252 0.6520 -1.9190 -1.0815 + 1894SOL HW2 5926 3.678 3.280 1.387 0.1983 0.9420 -2.5045 + 1895SOL OW 5927 3.604 2.974 1.064 1.0291 0.0096 0.1060 + 1895SOL HW1 5928 3.593 3.063 1.098 0.0299 -0.3027 0.6200 + 1895SOL HW2 5929 3.660 2.984 0.988 0.6225 1.1296 -0.0475 + 1896SOL OW 5930 3.616 2.927 2.629 -0.7576 -0.2638 -0.5412 + 1896SOL HW1 5931 3.561 2.851 2.645 0.0504 -0.4722 1.4135 + 1896SOL HW2 5932 3.627 2.929 2.534 -1.2759 -2.2281 -0.6659 + 1897SOL OW 5933 1.742 3.020 0.968 0.3710 -0.3683 0.2971 + 1897SOL HW1 5934 1.783 2.950 1.019 -0.7693 -1.6869 -0.5472 + 1897SOL HW2 5935 1.811 3.085 0.956 1.2295 -0.9987 1.7483 + 1898SOL OW 5936 0.199 2.485 1.182 -0.0055 0.1320 0.5115 + 1898SOL HW1 5937 0.182 2.424 1.110 0.3382 1.9995 -1.1911 + 1898SOL HW2 5938 0.120 2.482 1.236 0.6147 -2.9596 1.3424 + 1899SOL OW 5939 3.182 2.458 0.571 0.3345 -0.2826 0.2790 + 1899SOL HW1 5940 3.183 2.477 0.665 -1.4544 1.9687 -0.1020 + 1899SOL HW2 5941 3.092 2.431 0.553 1.0116 -2.0224 -0.5547 + 1900SOL OW 5942 4.522 4.191 4.348 -0.4311 0.7762 -0.1647 + 1900SOL HW1 5943 4.573 4.252 4.295 2.0505 1.0977 2.5087 + 1900SOL HW2 5944 4.497 4.240 4.426 1.0469 -1.3713 1.7175 + 1901SOL OW 5945 3.653 2.339 4.375 0.3141 0.4005 0.0207 + 1901SOL HW1 5946 3.671 2.314 4.466 0.2273 -1.5120 -0.4577 + 1901SOL HW2 5947 3.577 2.397 4.381 -1.0688 -1.4508 1.0193 + 1902SOL OW 5948 2.140 2.743 1.327 0.2746 -0.0047 -0.1852 + 1902SOL HW1 5949 2.167 2.666 1.277 -0.2800 -0.9727 0.9655 + 1902SOL HW2 5950 2.218 2.769 1.376 -0.5659 -2.2957 2.5020 + 1903SOL OW 5951 2.346 2.518 4.428 0.0484 -0.3350 -0.1873 + 1903SOL HW1 5952 2.318 2.570 4.353 -1.8095 -0.2994 0.5007 + 1903SOL HW2 5953 2.386 2.581 4.487 -1.4745 0.2232 0.2908 + 1904SOL OW 5954 3.348 2.328 1.751 0.0759 0.3813 0.3827 + 1904SOL HW1 5955 3.311 2.240 1.752 -0.0651 0.4413 0.6912 + 1904SOL HW2 5956 3.353 2.353 1.843 0.6211 0.4861 0.3258 + 1905SOL OW 5957 3.116 2.488 1.671 0.2679 0.1117 0.1541 + 1905SOL HW1 5958 3.195 2.438 1.692 2.5473 4.1747 1.8123 + 1905SOL HW2 5959 3.050 2.455 1.733 1.5160 -1.2372 0.8072 + 1906SOL OW 5960 1.207 1.557 1.103 -0.7763 -0.7948 -0.5924 + 1906SOL HW1 5961 1.298 1.541 1.075 -0.4739 -0.2990 0.0930 + 1906SOL HW2 5962 1.200 1.653 1.105 -1.2503 -0.8358 -0.4296 + 1907SOL OW 5963 3.274 2.300 3.929 0.3998 0.1939 -0.0387 + 1907SOL HW1 5964 3.345 2.326 3.987 -0.8223 0.3981 1.4030 + 1907SOL HW2 5965 3.258 2.209 3.950 0.0004 0.2465 -0.1107 + 1908SOL OW 5966 4.493 1.785 4.294 0.3951 0.3188 -0.1683 + 1908SOL HW1 5967 4.413 1.813 4.338 0.3022 -1.0822 0.6033 + 1908SOL HW2 5968 4.463 1.731 4.220 0.6132 -0.4552 0.2960 + 1909SOL OW 5969 2.447 3.622 2.763 -0.3582 -1.0807 -0.5070 + 1909SOL HW1 5970 2.468 3.694 2.822 1.2717 -1.8513 -0.1262 + 1909SOL HW2 5971 2.431 3.547 2.820 -0.8241 -1.3376 -0.9584 + 1910SOL OW 5972 2.893 3.687 1.738 0.1291 -0.8147 -0.0926 + 1910SOL HW1 5973 2.804 3.656 1.757 -0.3295 0.9284 0.7078 + 1910SOL HW2 5974 2.928 3.714 1.822 1.1763 -0.8657 -0.5071 + 1911SOL OW 5975 1.901 2.619 1.382 -0.0174 -0.5636 -0.4328 + 1911SOL HW1 5976 1.870 2.608 1.472 0.7099 -1.2549 -0.2585 + 1911SOL HW2 5977 1.959 2.696 1.387 1.1476 -1.4489 -0.0020 + 1912SOL OW 5978 3.181 2.379 3.676 -0.0149 0.7452 -0.4796 + 1912SOL HW1 5979 3.215 2.359 3.763 1.2881 -0.1072 -1.1708 + 1912SOL HW2 5980 3.086 2.390 3.689 -0.1473 -1.5267 0.6982 + 1913SOL OW 5981 2.330 3.299 4.548 -0.0222 -0.0964 -0.0556 + 1913SOL HW1 5982 2.246 3.333 4.579 -0.7780 -0.7841 -1.3069 + 1913SOL HW2 5983 2.331 3.319 4.455 1.2898 0.0579 -0.0189 + 1914SOL OW 5984 3.903 3.318 0.494 0.1374 0.2463 -0.4251 + 1914SOL HW1 5985 3.895 3.411 0.514 1.3071 0.2846 -0.0635 + 1914SOL HW2 5986 3.915 3.314 0.400 -1.4770 0.3486 -0.6415 + 1915SOL OW 5987 1.632 1.774 0.881 0.2190 -0.2159 0.0055 + 1915SOL HW1 5988 1.683 1.845 0.919 -0.4601 0.3567 -0.1319 + 1915SOL HW2 5989 1.684 1.695 0.897 1.0291 0.3256 0.0608 + 1916SOL OW 5990 2.062 1.508 0.245 -0.0812 -1.1332 -0.6327 + 1916SOL HW1 5991 2.154 1.487 0.263 -0.3700 -1.1359 0.9741 + 1916SOL HW2 5992 2.062 1.602 0.227 -0.0864 -0.5392 2.1354 + 1917SOL OW 5993 3.142 3.026 1.312 -0.2285 -0.2013 -0.0701 + 1917SOL HW1 5994 3.152 3.020 1.217 2.9854 3.9005 -0.1164 + 1917SOL HW2 5995 3.195 2.954 1.346 -2.7272 -2.7298 -1.3252 + 1918SOL OW 5996 4.180 3.280 0.398 -0.3291 0.4615 -0.4781 + 1918SOL HW1 5997 4.179 3.365 0.441 -1.9601 0.8172 -1.1568 + 1918SOL HW2 5998 4.114 3.288 0.329 -1.2499 -1.6946 0.1230 + 1919SOL OW 5999 2.681 3.509 1.069 -0.0040 0.2269 -0.3017 + 1919SOL HW1 6000 2.601 3.479 1.024 -0.0546 2.1737 -1.5776 + 1919SOL HW2 6001 2.694 3.446 1.139 -0.5484 -2.2921 -2.3949 + 1920SOL OW 6002 3.068 0.297 1.050 0.1206 0.1125 -0.2420 + 1920SOL HW1 6003 3.081 0.382 1.008 -0.9083 0.2852 -0.2265 + 1920SOL HW2 6004 3.057 0.236 0.978 1.6574 -0.1628 -0.2736 + 1921SOL OW 6005 1.498 3.587 4.516 -0.6119 0.4576 0.5995 + 1921SOL HW1 6006 1.482 3.585 4.611 0.1358 0.9522 0.7358 + 1921SOL HW2 6007 1.583 3.545 4.505 -0.7063 0.3861 0.1458 + 1922SOL OW 6008 2.198 3.511 0.538 -0.2010 -0.4308 0.7881 + 1922SOL HW1 6009 2.290 3.506 0.564 1.1178 -0.6840 -3.4271 + 1922SOL HW2 6010 2.168 3.420 0.536 0.7632 -0.7550 -1.7208 + 1923SOL OW 6011 2.205 2.950 4.444 0.7635 0.4612 0.3152 + 1923SOL HW1 6012 2.298 2.972 4.448 0.1396 2.9039 2.4882 + 1923SOL HW2 6013 2.187 2.909 4.529 -0.4964 1.4860 0.5465 + 1924SOL OW 6014 2.126 2.216 1.275 0.6997 0.9617 0.3797 + 1924SOL HW1 6015 2.188 2.243 1.342 -0.2966 -2.1409 2.6605 + 1924SOL HW2 6016 2.140 2.122 1.264 -0.6967 0.9786 -2.1567 + 1925SOL OW 6017 2.548 2.627 0.656 0.2213 0.0284 -0.1975 + 1925SOL HW1 6018 2.477 2.681 0.691 1.8005 1.1455 1.3598 + 1925SOL HW2 6019 2.591 2.590 0.733 0.9895 -1.0917 -1.1381 + 1926SOL OW 6020 2.208 3.602 0.198 -0.2023 -0.2609 -0.1560 + 1926SOL HW1 6021 2.170 3.580 0.283 -1.5892 -0.7476 -0.8903 + 1926SOL HW2 6022 2.297 3.568 0.202 0.5471 1.7381 1.9598 + 1927SOL OW 6023 3.603 2.506 1.475 0.3025 0.3916 0.7614 + 1927SOL HW1 6024 3.689 2.549 1.472 0.7926 -0.6181 0.0348 + 1927SOL HW2 6025 3.609 2.446 1.549 0.9722 -1.1907 -0.5374 + 1928SOL OW 6026 2.692 3.431 0.778 -0.6622 0.2896 -0.3009 + 1928SOL HW1 6027 2.766 3.445 0.719 -0.1382 0.6692 0.4490 + 1928SOL HW2 6028 2.726 3.452 0.865 -0.8969 -2.0321 0.3835 + 1929SOL OW 6029 2.120 2.179 0.268 -0.0274 -0.2350 0.2761 + 1929SOL HW1 6030 2.207 2.140 0.253 0.9770 0.6447 3.5320 + 1929SOL HW2 6031 2.072 2.112 0.316 -0.2172 0.3476 0.9019 + 1930SOL OW 6032 3.654 3.835 0.535 -0.7184 0.7599 0.1508 + 1930SOL HW1 6033 3.590 3.896 0.498 -1.6596 -0.4716 -0.2914 + 1930SOL HW2 6034 3.722 3.829 0.468 -2.1328 -1.0178 -1.1557 + 1931SOL OW 6035 3.147 2.274 4.220 0.5469 -0.1156 -0.0267 + 1931SOL HW1 6036 3.155 2.343 4.285 -1.1639 0.6451 -0.6004 + 1931SOL HW2 6037 3.129 2.320 4.137 0.3893 -1.1778 -0.5969 + 1932SOL OW 6038 2.791 4.443 1.785 0.0701 0.1949 -0.1916 + 1932SOL HW1 6039 2.704 4.419 1.819 0.2842 0.9096 0.9012 + 1932SOL HW2 6040 2.852 4.399 1.843 0.4513 2.1979 0.9652 + 1933SOL OW 6041 3.806 3.168 1.615 -0.0879 -0.0447 0.1936 + 1933SOL HW1 6042 3.722 3.169 1.659 0.5108 1.1933 1.3439 + 1933SOL HW2 6043 3.785 3.145 1.524 -1.6798 0.3901 0.4350 + 1934SOL OW 6044 2.568 3.321 0.103 0.0702 -0.1112 0.4811 + 1934SOL HW1 6045 2.570 3.393 0.166 0.6745 0.3202 -0.0235 + 1934SOL HW2 6046 2.477 3.320 0.071 0.1533 0.6891 0.2007 + 1935SOL OW 6047 4.347 3.993 0.482 -0.3972 0.2157 -0.1207 + 1935SOL HW1 6048 4.290 3.969 0.555 0.0223 -2.1850 -0.5512 + 1935SOL HW2 6049 4.433 4.007 0.522 -0.4546 0.1652 0.0199 + 1936SOL OW 6050 3.886 4.324 4.332 0.3077 -0.3064 0.6937 + 1936SOL HW1 6051 3.943 4.332 4.256 -0.5205 -0.2971 0.0705 + 1936SOL HW2 6052 3.800 4.300 4.296 -0.8046 2.4401 1.3564 + 1937SOL OW 6053 2.046 2.792 0.743 0.8402 0.0134 0.1470 + 1937SOL HW1 6054 1.985 2.776 0.815 -1.8167 0.1203 -2.0440 + 1937SOL HW2 6055 2.089 2.707 0.729 -1.4709 -1.0590 -0.6960 + 1938SOL OW 6056 2.257 0.379 2.290 0.3525 -0.1089 -0.1612 + 1938SOL HW1 6057 2.348 0.364 2.318 0.5657 1.5140 0.0352 + 1938SOL HW2 6058 2.205 0.328 2.353 1.0193 0.5749 0.9696 + 1939SOL OW 6059 2.282 1.883 2.968 -0.6098 0.1986 -0.3510 + 1939SOL HW1 6060 2.186 1.882 2.975 -0.8171 2.3170 -2.2080 + 1939SOL HW2 6061 2.300 1.945 2.898 2.2075 0.8643 0.8859 + 1940SOL OW 6062 3.355 2.244 0.680 -0.3712 0.5947 -0.0473 + 1940SOL HW1 6063 3.339 2.269 0.589 -1.7653 -0.0863 -0.0016 + 1940SOL HW2 6064 3.450 2.254 0.691 0.1887 -1.5765 -2.2925 + 1941SOL OW 6065 4.050 3.321 0.908 0.1658 0.2366 -0.1809 + 1941SOL HW1 6066 4.065 3.359 0.994 1.5923 0.2557 -0.4249 + 1941SOL HW2 6067 4.041 3.227 0.924 -1.8363 0.4691 0.2373 + 1942SOL OW 6068 1.776 3.703 1.288 0.1547 -0.4968 -0.2212 + 1942SOL HW1 6069 1.799 3.641 1.218 0.1923 -0.5615 -0.1521 + 1942SOL HW2 6070 1.844 3.689 1.355 -0.5352 -1.2581 0.3397 + 1943SOL OW 6071 2.873 3.037 0.758 -0.3762 0.3845 -0.2172 + 1943SOL HW1 6072 2.907 2.952 0.730 -0.3061 0.1515 0.5636 + 1943SOL HW2 6073 2.797 3.052 0.703 0.3879 0.4300 -1.2766 + 1944SOL OW 6074 2.318 3.175 1.291 0.4665 0.3828 -0.6347 + 1944SOL HW1 6075 2.266 3.252 1.314 0.5732 0.3310 -0.2126 + 1944SOL HW2 6076 2.396 3.211 1.249 1.2920 0.5985 1.0472 + 1945SOL OW 6077 3.207 3.736 4.157 -0.6341 -0.7943 0.3002 + 1945SOL HW1 6078 3.246 3.761 4.074 0.6502 -0.6569 0.9380 + 1945SOL HW2 6079 3.153 3.812 4.182 -0.1318 -0.3792 0.1357 + 1946SOL OW 6080 3.078 4.329 2.253 -0.3802 0.2107 -0.2989 + 1946SOL HW1 6081 3.153 4.280 2.218 0.7651 1.1922 0.7431 + 1946SOL HW2 6082 3.069 4.297 2.343 -1.0964 0.2433 -0.3588 + 1947SOL OW 6083 4.443 2.783 1.263 -0.6072 -0.0135 -0.1437 + 1947SOL HW1 6084 4.360 2.824 1.287 1.1497 1.6563 3.5089 + 1947SOL HW2 6085 4.510 2.839 1.303 2.2474 -2.1357 -1.7354 + 1948SOL OW 6086 2.841 1.479 0.825 0.2441 0.0148 -0.1098 + 1948SOL HW1 6087 2.808 1.540 0.758 0.8472 0.6316 0.1477 + 1948SOL HW2 6088 2.922 1.520 0.856 -0.5148 0.1813 1.6546 + 1949SOL OW 6089 3.480 2.965 4.148 -0.1727 0.3427 0.2192 + 1949SOL HW1 6090 3.575 2.974 4.154 -0.1771 0.0622 0.7325 + 1949SOL HW2 6091 3.458 3.001 4.062 0.4598 -0.1641 -0.1578 + 1950SOL OW 6092 3.028 3.344 1.022 -0.0030 0.1973 0.1563 + 1950SOL HW1 6093 3.105 3.332 1.078 0.3746 -0.9209 -0.6014 + 1950SOL HW2 6094 2.992 3.256 1.010 -0.8191 0.5865 -0.3190 + 1951SOL OW 6095 3.067 2.435 4.467 0.2404 0.1130 -0.1855 + 1951SOL HW1 6096 2.983 2.478 4.483 0.1796 -0.6769 1.6211 + 1951SOL HW2 6097 3.047 2.341 4.468 0.5796 -0.0390 -2.9832 + 1952SOL OW 6098 3.590 3.462 1.424 0.2949 0.0226 -0.8413 + 1952SOL HW1 6099 3.506 3.450 1.470 1.5734 2.6027 2.2991 + 1952SOL HW2 6100 3.600 3.556 1.416 2.9753 -0.2629 -1.1042 + 1953SOL OW 6101 2.110 3.734 1.210 -0.2552 0.0954 0.3909 + 1953SOL HW1 6102 2.107 3.707 1.302 -0.2591 0.3695 0.4725 + 1953SOL HW2 6103 2.187 3.790 1.204 1.0898 -1.8070 -0.3041 + 1954SOL OW 6104 3.694 2.607 2.389 0.0465 -0.4239 0.3700 + 1954SOL HW1 6105 3.681 2.646 2.303 1.1826 0.7440 0.7148 + 1954SOL HW2 6106 3.784 2.573 2.386 -0.2765 -1.3245 0.7324 + 1955SOL OW 6107 3.704 3.476 1.693 0.4592 -0.4167 0.6766 + 1955SOL HW1 6108 3.737 3.430 1.616 2.2858 2.0304 -0.0591 + 1955SOL HW2 6109 3.637 3.418 1.729 0.2063 -1.9986 -2.2388 + 1956SOL OW 6110 3.119 1.327 4.410 -0.4062 0.3950 0.2010 + 1956SOL HW1 6111 3.052 1.342 4.343 0.3409 -1.0983 -0.9154 + 1956SOL HW2 6112 3.180 1.266 4.369 -0.6052 -1.5666 2.6897 + 1957SOL OW 6113 1.874 2.703 4.440 -0.2197 -0.2071 -0.0102 + 1957SOL HW1 6114 1.925 2.653 4.377 1.1549 0.4842 0.5261 + 1957SOL HW2 6115 1.860 2.642 4.513 1.0953 0.0547 0.4658 + 1958SOL OW 6116 2.997 3.441 1.784 -0.3524 0.2899 0.5714 + 1958SOL HW1 6117 2.955 3.524 1.763 -1.1406 -0.2835 -0.1978 + 1958SOL HW2 6118 2.985 3.388 1.705 0.0890 -0.5755 1.0751 + 1959SOL OW 6119 2.063 3.356 0.047 0.0956 0.4681 0.0026 + 1959SOL HW1 6120 2.057 3.441 0.091 0.8046 0.6609 -0.2769 + 1959SOL HW2 6121 1.975 3.320 0.055 0.0514 0.7801 1.0194 + 1960SOL OW 6122 2.751 3.253 1.305 0.7006 0.1644 -0.7139 + 1960SOL HW1 6123 2.829 3.227 1.354 2.3237 0.9540 -2.7640 + 1960SOL HW2 6124 2.733 3.179 1.247 1.2929 0.8369 -1.7929 + 1961SOL OW 6125 2.729 2.310 1.485 -0.0536 0.3689 0.2180 + 1961SOL HW1 6126 2.702 2.221 1.466 0.9037 -0.5164 2.8578 + 1961SOL HW2 6127 2.797 2.301 1.551 0.1232 3.0519 0.4531 + 1962SOL OW 6128 0.511 2.490 0.279 -0.5301 -0.4326 -0.1142 + 1962SOL HW1 6129 0.548 2.578 0.270 -1.6772 -0.1315 -2.2379 + 1962SOL HW2 6130 0.537 2.445 0.198 0.9097 -2.3997 1.3914 + 1963SOL OW 6131 2.515 3.440 1.540 0.1180 -0.3927 -0.1558 + 1963SOL HW1 6132 2.481 3.458 1.628 -1.0883 -2.7003 -0.1198 + 1963SOL HW2 6133 2.489 3.516 1.488 -0.1594 0.4548 1.2057 + 1964SOL OW 6134 2.750 2.988 0.515 0.4088 -0.1167 -0.3192 + 1964SOL HW1 6135 2.796 3.062 0.475 0.0836 0.2597 -0.0057 + 1964SOL HW2 6136 2.682 2.965 0.452 -1.3092 1.6869 0.8279 + 1965SOL OW 6137 2.880 3.159 1.656 -0.0129 -0.0746 -0.2027 + 1965SOL HW1 6138 2.950 3.178 1.594 -0.0402 -0.8757 -0.4802 + 1965SOL HW2 6139 2.923 3.162 1.742 0.1899 0.2478 -0.3155 + 1966SOL OW 6140 2.362 3.506 1.127 -0.1273 -0.2130 0.4520 + 1966SOL HW1 6141 2.304 3.490 1.201 -0.0386 1.1422 0.8354 + 1966SOL HW2 6142 2.386 3.419 1.095 -1.5621 -0.7880 0.9181 + 1967SOL OW 6143 3.577 3.208 1.745 -0.0408 -0.0148 0.1962 + 1967SOL HW1 6144 3.492 3.210 1.701 0.4943 1.2745 -0.7972 + 1967SOL HW2 6145 3.555 3.196 1.838 -1.3559 1.3343 0.0769 + 1968SOL OW 6146 3.524 0.682 1.201 0.0229 0.3683 -0.6291 + 1968SOL HW1 6147 3.465 0.611 1.179 0.3213 0.0646 -0.4649 + 1968SOL HW2 6148 3.558 0.713 1.117 -0.1152 0.3196 -0.7017 + 1969SOL OW 6149 2.666 3.592 1.844 -0.6590 -0.6602 0.5298 + 1969SOL HW1 6150 2.682 3.557 1.932 -3.4172 -1.2911 0.8306 + 1969SOL HW2 6151 2.579 3.559 1.821 -0.9190 1.3523 -1.5106 + 1970SOL OW 6152 2.483 2.962 0.741 -0.4142 0.3589 -0.0090 + 1970SOL HW1 6153 2.408 2.993 0.691 -1.4168 0.8571 1.7680 + 1970SOL HW2 6154 2.559 2.996 0.693 -1.2839 -0.3437 -1.9452 + 1971SOL OW 6155 3.925 2.794 0.950 -0.0851 -0.3857 0.4247 + 1971SOL HW1 6156 3.848 2.741 0.932 -0.8209 0.7465 0.1814 + 1971SOL HW2 6157 3.993 2.758 0.892 -1.0454 0.0287 -0.9830 + 1972SOL OW 6158 3.142 2.062 3.787 -0.4534 -0.0274 -0.5687 + 1972SOL HW1 6159 3.186 2.037 3.869 0.5359 -0.1338 -1.1346 + 1972SOL HW2 6160 3.169 1.995 3.724 -0.8827 0.2969 -1.1009 + 1973SOL OW 6161 3.954 3.080 1.005 0.1345 0.6098 0.4503 + 1973SOL HW1 6162 3.894 3.060 0.933 1.1662 -0.1560 -0.2201 + 1973SOL HW2 6163 4.009 3.002 1.012 0.8887 1.2051 1.2147 + 1974SOL OW 6164 3.931 1.398 1.045 -0.0809 0.2045 0.6807 + 1974SOL HW1 6165 3.908 1.342 1.118 -0.0464 0.0023 0.5382 + 1974SOL HW2 6166 3.980 1.340 0.985 -1.6317 -0.0866 -0.3313 + 1975SOL OW 6167 3.688 1.787 0.792 -0.0875 -1.2247 0.1634 + 1975SOL HW1 6168 3.734 1.841 0.728 -0.7229 1.0186 1.5302 + 1975SOL HW2 6169 3.729 1.809 0.876 -1.2905 -1.8111 0.9218 + 1976SOL OW 6170 2.156 4.506 4.102 -0.0256 -0.6197 0.2360 + 1976SOL HW1 6171 2.189 4.594 4.121 1.3974 -0.8179 -1.2849 + 1976SOL HW2 6172 2.231 4.458 4.068 -0.9790 -2.2064 0.3076 + 1977SOL OW 6173 3.152 4.269 1.201 -0.2749 -0.7615 -0.3594 + 1977SOL HW1 6174 3.144 4.282 1.296 -0.4698 0.3981 -0.5316 + 1977SOL HW2 6175 3.181 4.354 1.168 1.8312 -1.7254 -1.0915 + 1978SOL OW 6176 1.820 3.786 2.052 0.4604 -0.1400 0.3737 + 1978SOL HW1 6177 1.831 3.710 1.995 0.2572 0.7536 -0.8690 + 1978SOL HW2 6178 1.732 3.776 2.088 0.0867 -0.0235 -0.4966 + 1979SOL OW 6179 3.602 2.424 3.653 0.2364 0.0720 0.3066 + 1979SOL HW1 6180 3.565 2.336 3.658 1.3291 -0.4695 -1.0453 + 1979SOL HW2 6181 3.550 2.475 3.715 -1.9067 -0.9707 -0.6010 + 1980SOL OW 6182 4.266 3.638 0.695 -0.0292 -0.5342 0.2733 + 1980SOL HW1 6183 4.332 3.701 0.724 1.2621 -3.2161 3.5221 + 1980SOL HW2 6184 4.195 3.646 0.759 -0.2118 -1.7722 0.2472 + 1981SOL OW 6185 2.282 3.272 0.803 -0.1050 0.2099 0.2150 + 1981SOL HW1 6186 2.249 3.182 0.801 0.3809 0.0176 0.8324 + 1981SOL HW2 6187 2.208 3.324 0.835 -0.5086 0.0923 -0.4991 + 1982SOL OW 6188 2.010 3.040 0.389 -0.0622 -0.0368 0.2204 + 1982SOL HW1 6189 2.038 3.111 0.331 1.2283 -0.3556 0.4188 + 1982SOL HW2 6190 1.928 3.008 0.352 1.1008 -0.7256 -1.8680 + 1983SOL OW 6191 2.169 3.396 1.304 0.4385 0.1225 0.1204 + 1983SOL HW1 6192 2.170 3.478 1.353 1.3181 0.0156 0.2916 + 1983SOL HW2 6193 2.077 3.381 1.283 0.5174 2.4715 -2.1464 + 1984SOL OW 6194 4.022 2.404 0.606 0.3716 0.2263 -0.5106 + 1984SOL HW1 6195 4.036 2.488 0.650 -1.3351 0.9781 -1.3435 + 1984SOL HW2 6196 3.927 2.394 0.603 0.5241 -0.9436 -1.8814 + 1985SOL OW 6197 1.055 0.233 1.122 0.1372 0.3538 -0.0534 + 1985SOL HW1 6198 1.074 0.227 1.028 -0.2432 2.7009 -0.3199 + 1985SOL HW2 6199 1.141 0.230 1.164 0.1689 -3.4606 -0.2408 + 1986SOL OW 6200 3.705 2.647 1.000 0.0090 -0.0289 0.2560 + 1986SOL HW1 6201 3.693 2.600 1.082 0.0359 1.5113 1.1450 + 1986SOL HW2 6202 3.616 2.664 0.969 -0.0640 2.0466 1.5100 + 1987SOL OW 6203 2.196 2.840 0.490 -0.8665 -0.3170 0.2949 + 1987SOL HW1 6204 2.166 2.828 0.580 -1.2223 0.1613 0.2385 + 1987SOL HW2 6205 2.155 2.921 0.461 0.6697 0.4717 0.2896 + 1988SOL OW 6206 3.214 3.434 1.410 -0.0149 0.0103 -0.4558 + 1988SOL HW1 6207 3.249 3.382 1.338 2.5200 -0.5644 1.1463 + 1988SOL HW2 6208 3.199 3.521 1.371 2.6460 0.1031 -1.3907 + 1989SOL OW 6209 3.149 2.727 1.250 0.6417 0.0970 0.7038 + 1989SOL HW1 6210 3.126 2.695 1.162 -0.6050 -0.2553 1.1435 + 1989SOL HW2 6211 3.243 2.741 1.246 0.7085 -0.5621 -0.4923 + 1990SOL OW 6212 3.383 1.523 0.593 0.1633 0.2844 0.1905 + 1990SOL HW1 6213 3.321 1.596 0.581 -0.5134 0.0544 2.0997 + 1990SOL HW2 6214 3.385 1.510 0.688 0.5004 -2.0059 -0.1181 + 1991SOL OW 6215 1.864 4.258 0.907 -0.2892 0.3090 0.0782 + 1991SOL HW1 6216 1.941 4.274 0.851 -0.7618 -0.5812 -0.8551 + 1991SOL HW2 6217 1.825 4.178 0.871 -2.3884 1.4479 -0.2543 + 1992SOL OW 6218 3.358 3.476 0.180 0.5954 0.2593 0.0586 + 1992SOL HW1 6219 3.366 3.400 0.122 1.3490 -0.5869 1.2347 + 1992SOL HW2 6220 3.351 3.438 0.268 -0.7104 1.5138 0.5094 + 1993SOL OW 6221 3.662 2.228 3.982 -0.6571 0.4595 0.6566 + 1993SOL HW1 6222 3.643 2.194 3.894 1.1235 1.1161 -0.0242 + 1993SOL HW2 6223 3.586 2.280 4.005 -1.5816 -0.5486 -0.0756 + 1994SOL OW 6224 3.187 1.919 3.536 -0.2620 -0.7725 0.6706 + 1994SOL HW1 6225 3.270 1.954 3.504 -0.7446 -1.0726 -0.9365 + 1994SOL HW2 6226 3.183 1.830 3.501 -1.3117 -0.7147 0.6408 + 1995SOL OW 6227 0.272 1.117 1.241 -0.6437 -0.2436 -0.3405 + 1995SOL HW1 6228 0.241 1.026 1.243 -0.4632 -0.3134 -0.6651 + 1995SOL HW2 6229 0.269 1.146 1.332 -0.0012 -0.8120 -0.1376 + 1996SOL OW 6230 2.144 2.838 0.129 0.1229 -0.6586 -0.4939 + 1996SOL HW1 6231 2.179 2.749 0.140 0.8699 -0.5140 -1.6655 + 1996SOL HW2 6232 2.197 2.892 0.187 1.7221 -0.4713 -2.1180 + 1997SOL OW 6233 2.379 3.146 0.513 -0.2377 0.0736 -0.0330 + 1997SOL HW1 6234 2.466 3.181 0.498 -0.9506 0.8051 -2.8634 + 1997SOL HW2 6235 2.331 3.218 0.554 -0.2778 0.6604 -1.0956 + 1998SOL OW 6236 2.844 3.433 2.672 -0.5838 0.1035 -0.4693 + 1998SOL HW1 6237 2.785 3.373 2.626 1.3716 -0.3045 -2.4883 + 1998SOL HW2 6238 2.928 3.423 2.628 0.3629 2.6302 0.6866 + 1999SOL OW 6239 3.994 4.364 2.039 0.0640 0.5714 0.0043 + 1999SOL HW1 6240 4.018 4.315 2.118 2.4378 2.2595 0.3836 + 1999SOL HW2 6241 3.922 4.420 2.066 -1.1478 -1.0367 0.1612 + 2000SOL OW 6242 3.406 2.647 3.127 0.2987 0.4171 -0.2707 + 2000SOL HW1 6243 3.338 2.605 3.075 0.6150 -0.4845 0.0359 + 2000SOL HW2 6244 3.473 2.672 3.063 0.4168 -0.1552 -0.3685 + 2001SOL OW 6245 2.023 2.883 2.556 0.2550 -0.2359 0.2651 + 2001SOL HW1 6246 2.115 2.879 2.532 -0.0972 0.2123 -1.2140 + 2001SOL HW2 6247 1.991 2.964 2.517 -0.4451 0.3308 1.9634 + 2002SOL OW 6248 3.438 2.695 3.859 0.0797 0.1837 0.1271 + 2002SOL HW1 6249 3.363 2.737 3.900 -1.2835 -0.5840 -1.5521 + 2002SOL HW2 6250 3.405 2.660 3.776 2.0105 -1.1487 -0.1238 + 2003SOL OW 6251 3.110 2.669 4.133 -0.0268 0.8234 0.2927 + 2003SOL HW1 6252 3.103 2.737 4.200 -0.2691 -0.0611 1.1741 + 2003SOL HW2 6253 3.151 2.713 4.058 -0.5785 2.0483 0.6927 + 2004SOL OW 6254 1.525 2.637 3.153 0.0753 0.5662 -0.0752 + 2004SOL HW1 6255 1.519 2.719 3.105 0.7625 -0.0138 -1.1875 + 2004SOL HW2 6256 1.516 2.662 3.245 -2.4862 1.5525 -0.5611 + 2005SOL OW 6257 3.079 3.396 2.326 -0.4373 0.4195 -0.7935 + 2005SOL HW1 6258 3.089 3.477 2.276 -0.2683 -0.8985 -2.9581 + 2005SOL HW2 6259 3.004 3.352 2.287 1.5125 -2.0572 -1.9330 + 2006SOL OW 6260 1.481 2.113 3.979 -0.3215 0.1999 -0.5381 + 2006SOL HW1 6261 1.411 2.177 3.962 1.6289 2.3866 -0.6747 + 2006SOL HW2 6262 1.557 2.167 3.999 1.6504 -2.1246 -1.6172 + 2007SOL OW 6263 2.868 2.854 2.799 0.0514 -0.1603 0.1998 + 2007SOL HW1 6264 2.928 2.784 2.774 -0.3913 -0.5181 0.1289 + 2007SOL HW2 6265 2.852 2.840 2.892 -0.2023 -0.2835 0.1394 + 2008SOL OW 6266 1.038 3.993 1.671 -0.1678 0.0521 0.5339 + 2008SOL HW1 6267 0.944 3.988 1.657 0.2237 0.0737 -2.4105 + 2008SOL HW2 6268 1.061 4.084 1.653 0.4654 -0.0243 0.9161 + 2009SOL OW 6269 3.786 3.027 3.600 -0.4591 0.3165 0.4859 + 2009SOL HW1 6270 3.745 2.964 3.659 -1.4423 0.0699 -0.4391 + 2009SOL HW2 6271 3.788 2.982 3.515 -4.7538 2.9079 -1.1391 + 2010SOL OW 6272 1.419 4.178 3.003 -0.1907 -0.3910 -0.1156 + 2010SOL HW1 6273 1.384 4.132 2.928 -2.5495 0.0826 0.6573 + 2010SOL HW2 6274 1.441 4.109 3.066 1.4354 -0.7609 -1.0625 + 2011SOL OW 6275 2.092 3.174 4.128 0.6480 -0.6773 0.2768 + 2011SOL HW1 6276 2.043 3.168 4.210 1.2146 -0.9196 0.6021 + 2011SOL HW2 6277 2.149 3.097 4.128 0.2813 -0.9539 -0.5919 + 2012SOL OW 6278 2.216 3.000 1.083 -0.0172 -0.2294 0.0758 + 2012SOL HW1 6279 2.267 3.074 1.114 -1.1855 0.8996 -0.6321 + 2012SOL HW2 6280 2.151 2.985 1.152 -0.6168 0.2644 -0.3732 + 2013SOL OW 6281 3.154 2.167 2.760 -0.7663 0.0516 -0.6407 + 2013SOL HW1 6282 3.092 2.129 2.823 -0.9991 -2.4355 -2.2958 + 2013SOL HW2 6283 3.098 2.215 2.698 -0.7976 0.0840 -0.5872 + 2014SOL OW 6284 3.778 3.432 3.271 0.0641 -0.1175 -0.5843 + 2014SOL HW1 6285 3.771 3.383 3.353 -0.4943 2.2349 0.8376 + 2014SOL HW2 6286 3.699 3.410 3.222 -0.0945 -0.7600 -0.0431 + 2015SOL OW 6287 4.030 2.379 3.755 0.1070 -0.1090 -0.2534 + 2015SOL HW1 6288 3.974 2.345 3.685 -1.0391 0.0298 0.5816 + 2015SOL HW2 6289 4.070 2.302 3.794 -1.8432 -0.4744 1.0968 + 2016SOL OW 6290 3.240 1.453 2.637 -0.2570 -0.2600 0.1790 + 2016SOL HW1 6291 3.187 1.435 2.560 -1.0182 -0.6772 0.7939 + 2016SOL HW2 6292 3.204 1.534 2.672 -0.0433 -0.1781 0.2069 + 2017SOL OW 6293 3.239 3.146 2.938 -0.0197 -0.4170 0.6284 + 2017SOL HW1 6294 3.253 3.056 2.969 -1.0021 -0.6999 0.2778 + 2017SOL HW2 6295 3.144 3.152 2.925 -0.0375 0.8593 1.2182 + 2018SOL OW 6296 1.654 3.180 2.988 0.2862 -0.2028 -0.6839 + 2018SOL HW1 6297 1.606 3.257 2.957 -1.5526 -0.2099 1.9464 + 2018SOL HW2 6298 1.728 3.216 3.037 -0.1194 -0.1029 -0.1383 + 2019SOL OW 6299 3.181 3.147 2.254 0.0580 0.4328 0.9907 + 2019SOL HW1 6300 3.269 3.147 2.292 0.8689 -0.0580 -0.8143 + 2019SOL HW2 6301 3.158 3.240 2.249 -0.0300 0.5104 2.5634 + 2020SOL OW 6302 2.171 4.288 0.082 0.0056 0.6708 0.0531 + 2020SOL HW1 6303 2.081 4.270 0.055 -0.2659 0.7300 0.8809 + 2020SOL HW2 6304 2.190 4.374 0.045 0.2890 -0.0515 -1.4812 + 2021SOL OW 6305 0.108 2.567 1.712 0.6957 0.4157 0.1893 + 2021SOL HW1 6306 0.133 2.510 1.640 3.0455 0.4967 0.9223 + 2021SOL HW2 6307 0.118 2.656 1.678 0.6918 0.4390 0.2477 + 2022SOL OW 6308 3.776 3.730 3.435 0.5835 -0.2452 -0.0091 + 2022SOL HW1 6309 3.705 3.767 3.382 1.2220 -0.5380 -1.0813 + 2022SOL HW2 6310 3.856 3.757 3.389 1.1169 -1.2478 0.3320 + 2023SOL OW 6311 2.825 2.084 2.662 0.2240 0.3994 0.1676 + 2023SOL HW1 6312 2.899 2.026 2.640 0.4560 1.1875 -1.1469 + 2023SOL HW2 6313 2.767 2.029 2.714 1.4657 -0.4037 0.7422 + 2024SOL OW 6314 3.815 3.465 3.863 0.0380 -0.5703 -0.2567 + 2024SOL HW1 6315 3.872 3.400 3.904 -1.5460 -0.4979 2.2015 + 2024SOL HW2 6316 3.867 3.502 3.792 2.2485 -2.0098 0.5607 + 2025SOL OW 6317 2.985 4.164 2.622 0.1224 0.2256 -0.0462 + 2025SOL HW1 6318 3.020 4.253 2.616 -1.4324 1.2375 3.9437 + 2025SOL HW2 6319 2.893 4.173 2.594 -0.3468 0.1449 1.4272 + 2026SOL OW 6320 3.489 2.924 3.003 -0.0374 0.0010 -0.1064 + 2026SOL HW1 6321 3.411 2.902 2.952 -0.1790 -1.7495 0.8344 + 2026SOL HW2 6322 3.548 2.850 2.989 0.4465 0.1276 1.2370 + 2027SOL OW 6323 2.607 2.575 3.883 -0.4443 0.2219 -0.1129 + 2027SOL HW1 6324 2.557 2.645 3.926 -0.2063 1.2071 -1.3982 + 2027SOL HW2 6325 2.603 2.501 3.944 -1.2777 1.1366 0.9599 + 2028SOL OW 6326 2.922 2.081 3.563 -0.2074 0.0066 -0.4019 + 2028SOL HW1 6327 2.886 2.151 3.617 0.8241 0.4869 -0.3274 + 2028SOL HW2 6328 3.017 2.092 3.570 -0.0594 0.0970 -2.3414 + 2029SOL OW 6329 1.738 4.269 2.894 -0.0891 0.5328 0.1461 + 2029SOL HW1 6330 1.730 4.314 2.977 -1.2470 0.0911 0.2798 + 2029SOL HW2 6331 1.756 4.338 2.830 -2.6552 1.2993 0.2189 + 2030SOL OW 6332 1.763 3.619 3.958 -0.5856 0.6646 0.4259 + 2030SOL HW1 6333 1.743 3.616 3.864 -0.7125 0.2405 0.4658 + 2030SOL HW2 6334 1.677 3.626 4.000 -0.7103 -1.7778 0.6253 + 2031SOL OW 6335 4.253 1.839 4.403 0.0352 -0.9633 0.1687 + 2031SOL HW1 6336 4.233 1.745 4.403 -1.6531 -0.6306 1.4323 + 2031SOL HW2 6337 4.171 1.881 4.377 0.0261 0.2916 2.1318 + 2032SOL OW 6338 3.618 3.220 2.504 0.8327 -0.5038 0.3631 + 2032SOL HW1 6339 3.634 3.295 2.561 1.4551 -1.0843 0.9627 + 2032SOL HW2 6340 3.702 3.204 2.461 0.0662 0.6970 -1.6775 + 2033SOL OW 6341 3.940 2.925 2.968 -0.5374 -0.2772 -0.0623 + 2033SOL HW1 6342 3.939 2.965 2.881 -2.3866 -1.0864 -0.4295 + 2033SOL HW2 6343 3.869 2.967 3.015 0.4356 0.1239 1.0565 + 2034SOL OW 6344 4.074 4.018 3.510 0.5973 -0.5988 -0.3320 + 2034SOL HW1 6345 4.168 4.022 3.525 0.5314 -0.7463 0.1195 + 2034SOL HW2 6346 4.063 3.951 3.443 0.7862 -0.7951 -0.1646 + 2035SOL OW 6347 4.154 2.495 2.923 0.2878 -0.0343 0.0717 + 2035SOL HW1 6348 4.087 2.453 2.977 -0.6996 0.3638 -0.8081 + 2035SOL HW2 6349 4.232 2.441 2.934 -0.5110 -1.1772 0.2127 + 2036SOL OW 6350 2.701 3.273 3.343 0.2579 -0.0895 -0.2923 + 2036SOL HW1 6351 2.703 3.364 3.371 -1.0693 0.2057 -1.1224 + 2036SOL HW2 6352 2.790 3.241 3.358 0.4505 1.0322 0.9994 + 2037SOL OW 6353 3.604 2.487 3.370 -0.2146 0.1759 -0.0724 + 2037SOL HW1 6354 3.571 2.577 3.363 -0.7918 0.0439 0.8551 + 2037SOL HW2 6355 3.601 2.468 3.464 1.4150 -0.2541 -0.0967 + 2038SOL OW 6356 2.978 2.920 0.256 -1.0170 0.6124 0.3722 + 2038SOL HW1 6357 2.890 2.948 0.228 -1.9005 -1.2459 1.2142 + 2038SOL HW2 6358 3.033 2.996 0.238 -2.4797 1.2577 -1.6666 + 2039SOL OW 6359 3.354 3.261 1.582 0.4215 0.1716 0.7384 + 2039SOL HW1 6360 3.314 3.334 1.535 0.8698 0.2031 0.4115 + 2039SOL HW2 6361 3.285 3.194 1.584 0.3702 0.2093 0.1406 + 2040SOL OW 6362 1.920 2.181 3.352 -0.2661 0.0080 -0.1663 + 2040SOL HW1 6363 2.014 2.196 3.340 -0.4125 0.8185 -0.3152 + 2040SOL HW2 6364 1.900 2.217 3.438 -0.5312 0.2621 -0.3318 + 2041SOL OW 6365 3.368 2.845 1.477 0.1727 0.0869 0.3171 + 2041SOL HW1 6366 3.413 2.903 1.415 0.0425 1.4472 1.4688 + 2041SOL HW2 6367 3.437 2.815 1.536 0.2108 -0.8278 -0.1805 + 2042SOL OW 6368 2.682 4.570 1.509 0.0699 0.4728 -0.5834 + 2042SOL HW1 6369 2.730 4.568 1.592 0.6614 0.0352 -0.9377 + 2042SOL HW2 6370 2.667 4.663 1.492 0.3642 0.5866 -0.2273 + 2043SOL OW 6371 2.168 3.680 2.657 0.0846 0.1833 0.3212 + 2043SOL HW1 6372 2.135 3.729 2.733 2.1529 3.1703 -0.6462 + 2043SOL HW2 6373 2.256 3.653 2.682 -0.1642 -1.0839 -0.0877 + 2044SOL OW 6374 3.357 4.071 2.639 0.0810 0.0602 0.1993 + 2044SOL HW1 6375 3.306 4.015 2.697 0.2678 -0.5015 -0.1762 + 2044SOL HW2 6376 3.427 4.015 2.607 0.0670 0.4126 -0.4530 + 2045SOL OW 6377 2.843 0.723 3.592 0.0820 0.5716 -0.3863 + 2045SOL HW1 6378 2.932 0.738 3.562 -0.6915 2.2953 -1.9299 + 2045SOL HW2 6379 2.789 0.733 3.513 -1.5243 -0.0182 0.5982 + 2046SOL OW 6380 2.844 2.320 2.809 0.2194 -0.0261 0.1856 + 2046SOL HW1 6381 2.873 2.363 2.728 1.7722 -0.6495 0.3767 + 2046SOL HW2 6382 2.806 2.237 2.780 0.6227 -0.1750 0.0791 + 2047SOL OW 6383 2.801 0.109 3.242 -0.1285 -0.0634 -0.2020 + 2047SOL HW1 6384 2.836 0.195 3.265 -0.2376 0.0110 -0.3105 + 2047SOL HW2 6385 2.751 0.082 3.319 1.5305 -0.9098 0.5934 + 2048SOL OW 6386 3.619 2.600 4.034 -0.4173 -0.4842 -0.0466 + 2048SOL HW1 6387 3.552 2.626 3.971 -0.1854 0.8464 0.2424 + 2048SOL HW2 6388 3.693 2.657 4.014 -0.2976 -0.1378 1.3435 + 2049SOL OW 6389 1.646 3.779 1.774 -0.1473 0.1435 0.0547 + 2049SOL HW1 6390 1.719 3.785 1.712 -0.0582 0.3757 0.1804 + 2049SOL HW2 6391 1.575 3.828 1.732 -0.9296 -1.8584 -1.0430 + 2050SOL OW 6392 3.273 3.550 2.156 0.2678 0.5435 0.1088 + 2050SOL HW1 6393 3.234 3.481 2.101 0.4141 0.5541 -0.0067 + 2050SOL HW2 6394 3.207 3.619 2.157 -0.8462 -0.4997 2.0297 + 2051SOL OW 6395 3.232 4.103 4.415 -0.5514 -0.1470 -0.0015 + 2051SOL HW1 6396 3.160 4.151 4.455 0.1160 0.2165 0.7734 + 2051SOL HW2 6397 3.218 4.012 4.442 -1.6159 -0.3419 -1.1825 + 2052SOL OW 6398 2.584 3.586 2.520 0.0378 0.0303 0.3851 + 2052SOL HW1 6399 2.553 3.596 2.610 -0.9215 0.0729 0.0572 + 2052SOL HW2 6400 2.517 3.629 2.467 1.1113 0.8906 -0.2755 + 2053SOL OW 6401 2.795 3.212 2.464 1.0448 0.3269 0.4404 + 2053SOL HW1 6402 2.869 3.173 2.417 1.5408 1.6803 0.0564 + 2053SOL HW2 6403 2.758 3.140 2.515 2.6741 -0.3641 0.6955 + 2054SOL OW 6404 1.813 3.792 2.748 -0.9665 0.3612 0.4416 + 2054SOL HW1 6405 1.812 3.815 2.655 1.3941 -0.3541 0.1960 + 2054SOL HW2 6406 1.779 3.703 2.751 1.1698 -0.5073 -0.0597 + 2055SOL OW 6407 1.782 1.643 3.145 0.0201 -0.2013 0.0077 + 2055SOL HW1 6408 1.873 1.669 3.159 0.3790 -1.6313 0.4589 + 2055SOL HW2 6409 1.732 1.693 3.209 0.5165 0.4053 -0.0766 + 2056SOL OW 6410 0.027 2.565 2.591 -0.1772 -0.8317 0.7204 + 2056SOL HW1 6411 0.088 2.537 2.660 0.0610 1.1178 1.3231 + 2056SOL HW2 6412 0.080 2.564 2.511 0.7493 1.1405 1.2873 + 2057SOL OW 6413 3.171 1.713 2.719 0.0765 0.7598 -0.1080 + 2057SOL HW1 6414 3.247 1.767 2.698 -0.7646 1.2516 -1.9617 + 2057SOL HW2 6415 3.096 1.772 2.713 -0.3184 0.8105 3.8285 + 2058SOL OW 6416 3.048 2.427 4.023 -0.4109 -0.2583 0.5044 + 2058SOL HW1 6417 3.121 2.407 3.965 -2.0982 1.3101 -2.2532 + 2058SOL HW2 6418 3.068 2.513 4.059 -0.7813 0.0535 -0.0404 + 2059SOL OW 6419 1.922 3.336 1.237 0.1300 -0.2117 0.9054 + 2059SOL HW1 6420 1.926 3.268 1.170 -0.7684 -0.8530 1.4939 + 2059SOL HW2 6421 1.828 3.348 1.254 0.3871 -2.1348 4.1232 + 2060SOL OW 6422 3.771 2.497 3.115 0.9274 -0.0688 0.2985 + 2060SOL HW1 6423 3.707 2.468 3.180 -0.1688 -0.1068 -0.7694 + 2060SOL HW2 6424 3.818 2.417 3.090 -0.2718 -0.4845 -0.6838 + 2061SOL OW 6425 3.048 3.777 2.674 -0.0505 0.9595 -0.0408 + 2061SOL HW1 6426 3.061 3.808 2.584 1.2946 -1.1727 -0.6405 + 2061SOL HW2 6427 2.956 3.751 2.677 -0.3814 2.0725 -0.4695 + 2062SOL OW 6428 2.299 2.791 2.574 -0.2398 -0.0212 0.2156 + 2062SOL HW1 6429 2.293 2.746 2.658 -0.0858 -1.7560 -0.6846 + 2062SOL HW2 6430 2.393 2.802 2.559 -0.2957 1.4693 0.8711 + 2063SOL OW 6431 2.420 0.673 3.789 0.4081 -0.5330 -0.8399 + 2063SOL HW1 6432 2.509 0.695 3.763 -0.3430 2.5271 -1.1083 + 2063SOL HW2 6433 2.383 0.629 3.713 0.5314 1.6836 -2.2409 + 2064SOL OW 6434 1.793 4.398 3.176 -0.1656 -0.3669 -0.2066 + 2064SOL HW1 6435 1.805 4.321 3.231 -1.6994 -0.1348 0.4945 + 2064SOL HW2 6436 1.867 4.455 3.198 1.2359 -1.8220 -1.0879 + 2065SOL OW 6437 3.185 3.026 1.638 0.1634 0.4423 0.2454 + 2065SOL HW1 6438 3.120 2.967 1.676 -1.2364 1.2455 -0.8523 + 2065SOL HW2 6439 3.257 2.969 1.612 0.4236 -0.3240 2.5165 + 2066SOL OW 6440 3.352 1.180 2.710 -0.0845 0.1785 -0.4950 + 2066SOL HW1 6441 3.267 1.136 2.711 0.2794 -0.5345 0.1142 + 2066SOL HW2 6442 3.331 1.273 2.704 -0.8483 -0.0972 -2.4122 + 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-1.0164 + 2517SOL OW 7793 1.161 0.277 0.865 0.0695 -0.1372 -0.2576 + 2517SOL HW1 7794 1.250 0.261 0.834 -0.0957 -2.9056 0.5368 + 2517SOL HW2 7795 1.106 0.261 0.789 0.0092 -2.3014 0.1961 + 2518SOL OW 7796 4.441 1.699 2.633 0.2304 -0.0354 0.0040 + 2518SOL HW1 7797 4.487 1.618 2.655 0.2479 -0.2623 -0.8585 + 2518SOL HW2 7798 4.350 1.673 2.621 0.0923 0.2072 0.4955 + 2519SOL OW 7799 3.479 1.938 0.769 0.2033 -0.0229 -0.3692 + 2519SOL HW1 7800 3.564 1.894 0.773 0.7962 1.1589 0.1701 + 2519SOL HW2 7801 3.487 1.999 0.696 0.3332 1.1202 0.5779 + 2520SOL OW 7802 0.461 1.038 4.385 -0.4558 0.5142 -0.5044 + 2520SOL HW1 7803 0.532 1.102 4.389 -0.7298 0.8304 -0.6255 + 2520SOL HW2 7804 0.383 1.090 4.362 -1.0002 0.3849 1.0104 + 2521SOL OW 7805 0.519 0.285 1.290 0.2671 0.6100 -0.4093 + 2521SOL HW1 7806 0.452 0.346 1.260 -0.3296 0.2352 0.1506 + 2521SOL HW2 7807 0.549 0.322 1.373 -0.2333 0.0455 0.0286 + 2522SOL OW 7808 0.383 0.085 1.139 0.0653 -0.1962 0.0815 + 2522SOL HW1 7809 0.351 0.016 1.196 -1.7244 0.7086 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HW2 7894 4.094 1.295 4.430 -0.5138 0.9531 -0.0004 + 2551SOL OW 7895 3.568 1.501 0.116 0.2468 0.4863 -0.0921 + 2551SOL HW1 7896 3.563 1.429 0.053 1.9922 0.5540 -0.3275 + 2551SOL HW2 7897 3.593 1.577 0.064 -0.6599 1.0731 0.3100 + 2552SOL OW 7898 3.879 1.945 0.616 0.5889 -0.1698 0.2429 + 2552SOL HW1 7899 3.924 2.006 0.558 1.3778 -0.3621 0.6527 + 2552SOL HW2 7900 3.906 1.858 0.586 -0.4974 -0.3303 -0.3087 + 2553SOL OW 7901 0.034 1.129 0.682 -0.2381 -0.0216 0.0811 + 2553SOL HW1 7902 0.073 1.049 0.648 0.3047 -1.0381 2.8990 + 2553SOL HW2 7903 0.109 1.183 0.709 -0.6496 0.5514 0.0972 + 2554SOL OW 7904 3.810 1.844 1.021 0.3242 -0.5534 -0.4007 + 2554SOL HW1 7905 3.899 1.879 1.023 -0.3444 1.2057 -0.5432 + 2554SOL HW2 7906 3.796 1.806 1.107 1.2209 -0.8548 -0.3903 + 2555SOL OW 7907 3.799 3.132 0.172 0.3567 -0.0306 0.1803 + 2555SOL HW1 7908 3.816 3.040 0.152 1.9734 0.3013 -0.0365 + 2555SOL HW2 7909 3.709 3.133 0.206 0.9656 -1.9576 1.9594 + 2556SOL OW 7910 4.454 1.285 0.970 1.0553 -0.3957 -0.0611 + 2556SOL HW1 7911 4.417 1.258 1.055 1.0115 -1.4613 -0.4070 + 2556SOL HW2 7912 4.534 1.233 0.961 -0.2859 -2.2483 -1.8332 + 2557SOL OW 7913 3.625 1.488 1.764 -0.3693 0.1893 -0.0233 + 2557SOL HW1 7914 3.565 1.478 1.838 -0.3884 -1.6908 -0.2721 + 2557SOL HW2 7915 3.637 1.399 1.730 0.5148 0.8831 -1.5964 + 2558SOL OW 7916 4.134 1.485 1.384 0.1198 0.3148 -0.2735 + 2558SOL HW1 7917 4.228 1.498 1.387 -0.0197 1.0633 1.4619 + 2558SOL HW2 7918 4.100 1.564 1.342 0.3929 -0.8628 -2.8354 + 2559SOL OW 7919 4.472 0.545 1.499 0.4488 -0.4331 0.0206 + 2559SOL HW1 7920 4.404 0.534 1.432 -0.1046 -1.9417 0.7875 + 2559SOL HW2 7921 4.450 0.627 1.542 0.2306 0.0469 -0.9946 + 2560SOL OW 7922 3.423 2.519 0.462 0.5138 0.1597 -0.2966 + 2560SOL HW1 7923 3.428 2.549 0.371 1.4175 0.1243 -0.2612 + 2560SOL HW2 7924 3.329 2.512 0.480 0.3419 -0.6954 -1.5114 + 2561SOL OW 7925 1.733 1.548 2.283 0.4345 0.0301 0.1204 + 2561SOL HW1 7926 1.640 1.568 2.293 0.5063 -0.2267 1.4829 + 2561SOL HW2 7927 1.738 1.498 2.202 -0.5697 0.3178 -0.1321 + 2562SOL OW 7928 3.267 0.954 1.455 -0.6695 0.0927 -0.0623 + 2562SOL HW1 7929 3.339 0.895 1.475 -1.4606 -0.2849 1.7614 + 2562SOL HW2 7930 3.203 0.899 1.409 -0.6892 -0.0519 0.1423 + 2563SOL OW 7931 3.775 1.435 0.307 0.2877 0.0064 0.3776 + 2563SOL HW1 7932 3.680 1.431 0.318 0.0840 -1.1946 -1.6328 + 2563SOL HW2 7933 3.798 1.522 0.339 -1.7551 1.0895 -0.9363 + 2564SOL OW 7934 4.312 3.880 4.346 -0.2287 0.4347 0.4019 + 2564SOL HW1 7935 4.372 3.880 4.271 -1.1928 0.9734 -0.3713 + 2564SOL HW2 7936 4.359 3.926 4.415 1.6420 -2.1291 0.9293 + 2565SOL OW 7937 0.116 0.668 1.881 0.0000 -0.0895 0.4149 + 2565SOL HW1 7938 0.030 0.711 1.883 -0.1939 -0.4526 -0.2601 + 2565SOL HW2 7939 0.172 0.729 1.833 -0.1424 -0.3380 -0.0697 + 2566SOL OW 7940 0.723 4.556 1.890 -0.8249 0.0097 -0.0792 + 2566SOL HW1 7941 0.636 4.525 1.915 -1.0167 0.7070 0.1270 + 2566SOL HW2 7942 0.722 4.649 1.912 0.1743 -0.1043 0.4560 + 2567SOL OW 7943 4.383 1.179 0.223 0.2794 -0.2939 0.6447 + 2567SOL HW1 7944 4.409 1.087 0.231 1.1487 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HW1 8517 4.468 2.629 0.823 -1.9769 -1.0091 -1.1960 + 2758SOL HW2 8518 4.482 2.604 0.674 3.7389 0.3586 -1.0009 + 2759SOL OW 8519 1.330 3.655 0.837 0.1044 -0.4352 -0.2096 + 2759SOL HW1 8520 1.398 3.712 0.873 1.7789 -2.3418 -0.2421 + 2759SOL HW2 8521 1.265 3.647 0.907 0.9823 -0.2797 0.6365 + 2760SOL OW 8522 4.400 0.933 0.819 -0.1537 0.2760 -0.0276 + 2760SOL HW1 8523 4.444 1.014 0.792 1.4857 -0.0733 1.4730 + 2760SOL HW2 8524 4.386 0.885 0.737 0.2516 1.4135 -0.7737 + 2761SOL OW 8525 4.246 1.852 0.304 -0.4416 0.3633 -0.1080 + 2761SOL HW1 8526 4.252 1.947 0.319 0.1039 -0.0054 2.3373 + 2761SOL HW2 8527 4.317 1.833 0.242 -0.7461 1.5890 -0.8531 + 2762SOL OW 8528 2.608 1.465 3.797 -0.0953 0.0267 0.2705 + 2762SOL HW1 8529 2.591 1.535 3.860 -0.3361 -0.2092 0.4697 + 2762SOL HW2 8530 2.528 1.460 3.745 -0.1929 -0.3015 0.4513 + 2763SOL OW 8531 4.445 3.165 0.428 0.5049 -0.3197 0.1210 + 2763SOL HW1 8532 4.430 3.095 0.491 -0.6059 -0.3860 -0.1963 + 2763SOL HW2 8533 4.369 3.223 0.438 1.3076 0.7266 0.2298 + 2764SOL OW 8534 2.794 1.944 0.911 -0.1325 -0.1919 -0.2506 + 2764SOL HW1 8535 2.722 1.946 0.974 0.8242 0.7059 0.8345 + 2764SOL HW2 8536 2.869 1.910 0.961 0.4308 -0.2326 -1.1064 + 2765SOL OW 8537 4.507 2.297 0.041 -0.1221 0.5797 -0.5757 + 2765SOL HW1 8538 4.424 2.274 0.001 -0.2904 -2.1093 1.1936 + 2765SOL HW2 8539 4.484 2.346 0.120 0.0679 1.6950 -1.1957 + 2766SOL OW 8540 4.418 1.711 0.619 -0.4009 -0.2938 0.2848 + 2766SOL HW1 8541 4.354 1.651 0.580 -1.0810 1.6483 -1.6690 + 2766SOL HW2 8542 4.482 1.727 0.549 0.1623 0.7140 1.0246 + 2767SOL OW 8543 3.895 1.545 4.324 0.0336 -0.3478 -0.3474 + 2767SOL HW1 8544 3.914 1.452 4.333 0.6368 -0.1766 0.1519 + 2767SOL HW2 8545 3.877 1.575 4.413 -1.7811 -0.3311 -0.7025 + 2768SOL OW 8546 0.244 2.022 1.140 -0.1482 -0.1412 -0.4803 + 2768SOL HW1 8547 0.223 1.977 1.058 0.2100 -2.1460 0.4875 + 2768SOL HW2 8548 0.279 2.106 1.113 -0.4372 -0.6098 -2.3840 + 2769SOL OW 8549 3.490 3.754 1.473 0.5098 0.2040 0.0093 + 2769SOL HW1 8550 3.517 3.842 1.448 -0.4307 0.9165 1.4643 + 2769SOL HW2 8551 3.395 3.755 1.465 0.5201 -0.8156 -0.3579 + 2770SOL OW 8552 4.049 3.616 1.606 -0.0957 -0.4124 0.2513 + 2770SOL HW1 8553 3.986 3.688 1.608 1.0537 0.6054 -0.0193 + 2770SOL HW2 8554 4.110 3.636 1.677 1.2518 -0.1893 -0.9593 + 2771SOL OW 8555 2.906 1.919 1.259 0.1123 -0.3755 -0.2861 + 2771SOL HW1 8556 2.870 1.860 1.326 0.3022 0.3469 0.4663 + 2771SOL HW2 8557 2.959 1.862 1.203 1.6337 -0.6457 1.3996 + 2772SOL OW 8558 0.651 2.779 1.579 0.0578 0.3030 0.6529 + 2772SOL HW1 8559 0.739 2.746 1.560 0.6120 1.5476 0.9688 + 2772SOL HW2 8560 0.662 2.830 1.660 -0.6386 1.7832 -0.1666 + 2773SOL OW 8561 1.121 2.103 1.109 0.0108 0.6579 -0.1659 + 2773SOL HW1 8562 1.026 2.098 1.104 0.0132 -0.3187 0.6085 + 2773SOL HW2 8563 1.138 2.179 1.164 -0.3226 0.8589 -0.3406 + 2774SOL OW 8564 4.537 0.944 2.371 0.2283 0.1591 0.0686 + 2774SOL HW1 8565 4.629 0.939 2.345 -0.1460 1.5046 -1.6197 + 2774SOL HW2 8566 4.491 0.892 2.305 -0.4084 1.0142 -0.1712 + 2775SOL OW 8567 0.690 0.450 0.959 0.0183 -0.4147 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-2.1212 0.5848 0.1734 + 2781SOL OW 8585 4.570 1.335 1.371 -0.1565 0.5945 0.4945 + 2781SOL HW1 8586 4.648 1.383 1.342 -0.2787 1.1651 1.1056 + 2781SOL HW2 8587 4.498 1.397 1.360 -0.1956 0.8516 2.0744 + 2782SOL OW 8588 1.012 3.219 4.217 -0.1727 -0.1798 0.0326 + 2782SOL HW1 8589 0.946 3.286 4.233 -0.3477 -0.0280 -1.2061 + 2782SOL HW2 8590 1.087 3.267 4.183 -0.7361 -0.7082 -2.0323 + 2783SOL OW 8591 4.431 1.577 1.309 0.1247 0.6478 0.5664 + 2783SOL HW1 8592 4.453 1.669 1.320 1.1464 0.5654 -0.6409 + 2783SOL HW2 8593 4.419 1.566 1.214 -0.0341 -0.4356 0.6990 + 2784SOL OW 8594 3.767 2.941 4.148 0.6700 -0.0946 -0.7808 + 2784SOL HW1 8595 3.781 2.887 4.070 2.2672 0.2860 -0.7705 + 2784SOL HW2 8596 3.788 3.030 4.120 0.9538 0.0893 -0.0044 + 2785SOL OW 8597 3.292 3.285 0.375 0.6429 -0.1741 1.0535 + 2785SOL HW1 8598 3.218 3.293 0.315 0.8361 -0.5659 0.7637 + 2785SOL HW2 8599 3.292 3.193 0.401 3.2419 -1.0544 -1.7999 + 2786SOL OW 8600 3.021 2.149 0.520 -0.0645 0.2087 0.4677 + 2786SOL HW1 8601 3.042 2.170 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3.010 1.636 -0.1433 -0.3924 0.3088 + 2792SOL HW1 8619 4.095 3.098 1.629 -0.3002 -0.1601 2.0648 + 2792SOL HW2 8620 3.973 3.015 1.592 0.3081 0.0546 -0.5098 + 2793SOL OW 8621 3.449 2.646 0.863 -0.5138 -0.0350 0.2544 + 2793SOL HW1 8622 3.372 2.672 0.914 0.6419 0.4358 1.8109 + 2793SOL HW2 8623 3.438 2.688 0.778 -1.2374 1.2556 0.9821 + 2794SOL OW 8624 3.726 2.459 2.127 -0.2741 0.0028 -0.4518 + 2794SOL HW1 8625 3.785 2.455 2.202 2.2010 0.7979 -2.2975 + 2794SOL HW2 8626 3.686 2.546 2.132 -1.7495 -0.7307 1.0906 + 2795SOL OW 8627 0.446 3.559 1.316 -0.4280 0.3370 -0.1570 + 2795SOL HW1 8628 0.414 3.648 1.329 0.2238 0.6411 -0.5950 + 2795SOL HW2 8629 0.481 3.534 1.402 -0.6115 0.5010 -0.0329 + 2796SOL OW 8630 0.337 3.702 0.256 -0.6064 -0.3849 0.2641 + 2796SOL HW1 8631 0.351 3.630 0.318 -0.9586 0.7922 1.7662 + 2796SOL HW2 8632 0.319 3.778 0.312 -3.0890 0.2794 -1.3403 + 2797SOL OW 8633 3.629 1.485 4.032 0.2805 -0.6179 0.3256 + 2797SOL HW1 8634 3.557 1.426 4.057 -0.7255 1.2571 1.9053 + 2797SOL HW2 8635 3.590 1.542 3.965 0.7771 -0.6664 -0.0035 + 2798SOL OW 8636 2.323 0.371 2.013 -0.1320 -0.0116 -0.2609 + 2798SOL HW1 8637 2.377 0.448 1.996 3.6303 -2.5981 -0.6264 + 2798SOL HW2 8638 2.302 0.377 2.107 0.1477 1.4218 -0.2818 + 2799SOL OW 8639 0.293 3.488 0.072 0.5705 -0.1289 -0.1518 + 2799SOL HW1 8640 0.313 3.572 0.114 0.8205 -0.5307 0.5512 + 2799SOL HW2 8641 0.307 3.504 -0.021 2.9309 -0.0208 0.1755 + 2800SOL OW 8642 3.768 2.436 0.465 0.5563 -0.1890 -0.3701 + 2800SOL HW1 8643 3.717 2.479 0.534 -1.0603 -1.3064 -0.8386 + 2800SOL HW2 8644 3.739 2.477 0.384 -0.4319 -1.5831 -0.7451 + 2801SOL OW 8645 3.882 3.601 0.230 -0.0219 0.7386 -0.2438 + 2801SOL HW1 8646 3.799 3.631 0.194 -0.2076 0.8033 0.2454 + 2801SOL HW2 8647 3.885 3.637 0.319 0.6506 0.9728 -0.3524 + 2802SOL OW 8648 4.329 2.320 1.098 -0.1264 -0.1385 -0.3278 + 2802SOL HW1 8649 4.305 2.285 1.184 0.9080 2.2371 1.0023 + 2802SOL HW2 8650 4.245 2.331 1.053 -0.7915 -0.2768 0.8462 + 2803SOL OW 8651 0.172 3.459 0.980 0.2061 0.3343 0.2314 + 2803SOL 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HW1 8787 3.798 3.037 2.036 1.6822 1.2873 0.6421 + 2848SOL HW2 8788 3.715 3.110 2.140 1.8761 1.6671 0.5310 + 2849SOL OW 8789 0.423 3.885 2.889 0.1786 0.1853 -0.3078 + 2849SOL HW1 8790 0.341 3.930 2.911 0.7177 1.5199 -0.9525 + 2849SOL HW2 8791 0.410 3.854 2.800 0.6642 1.1018 -0.7028 + 2850SOL OW 8792 3.740 1.134 4.141 0.6260 0.2316 0.5184 + 2850SOL HW1 8793 3.654 1.168 4.115 0.3658 -0.3772 0.5763 + 2850SOL HW2 8794 3.721 1.052 4.187 1.2492 0.0048 0.3802 + 2851SOL OW 8795 1.252 1.973 3.489 -0.1050 0.2466 0.2598 + 2851SOL HW1 8796 1.274 2.008 3.403 0.8942 1.6731 1.0582 + 2851SOL HW2 8797 1.185 2.032 3.523 -0.1350 -0.0068 0.6508 + 2852SOL OW 8798 4.519 4.492 2.584 -0.3574 -0.5006 0.1125 + 2852SOL HW1 8799 4.435 4.533 2.601 -0.3071 -0.5845 0.5715 + 2852SOL HW2 8800 4.501 4.426 2.518 -0.1614 1.3063 -1.7970 + 2853SOL OW 8801 4.437 2.298 2.664 -0.2128 -0.0930 0.8283 + 2853SOL HW1 8802 4.458 2.284 2.757 -0.6480 -1.2858 0.7492 + 2853SOL HW2 8803 4.482 2.227 2.618 2.0111 1.8694 -0.1545 + 2854SOL 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8956 3.728 1.104 2.636 1.3047 -0.1520 0.5916 + 2905SOL OW 8957 0.495 2.065 2.765 -0.0657 0.3994 0.4488 + 2905SOL HW1 8958 0.417 2.028 2.724 1.3250 -3.4652 1.0663 + 2905SOL HW2 8959 0.495 2.030 2.854 3.3917 -1.3806 -0.1583 + 2906SOL OW 8960 4.313 2.589 2.636 -0.6171 -0.3139 -0.1408 + 2906SOL HW1 8961 4.404 2.559 2.642 -0.5135 0.4524 2.9925 + 2906SOL HW2 8962 4.262 2.517 2.675 -1.2275 -0.1714 -0.6769 + 2907SOL OW 8963 0.003 4.427 2.937 0.7494 0.3432 0.0041 + 2907SOL HW1 8964 -0.040 4.342 2.924 1.1211 0.2979 -0.9938 + 2907SOL HW2 8965 0.070 4.430 2.869 1.0002 1.2671 0.2919 + 2908SOL OW 8966 3.895 1.862 3.557 -0.0138 -0.4394 0.1731 + 2908SOL HW1 8967 3.987 1.843 3.536 -0.5821 -2.8592 -0.2738 + 2908SOL HW2 8968 3.894 1.869 3.653 0.9180 1.2353 0.0686 + 2909SOL OW 8969 3.375 4.208 2.866 -0.7407 0.0013 0.3744 + 2909SOL HW1 8970 3.362 4.159 2.785 -0.9271 1.7189 -0.6551 + 2909SOL HW2 8971 3.410 4.143 2.928 3.7056 -0.4119 -2.3431 + 2910SOL OW 8972 2.023 4.098 3.032 0.1983 0.2706 0.0160 + 2910SOL 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2916SOL OW 8990 3.732 2.664 2.700 -0.2506 -0.3487 -0.7438 + 2916SOL HW1 8991 3.766 2.752 2.691 2.1258 -1.2709 -0.9903 + 2916SOL HW2 8992 3.724 2.632 2.610 1.6370 -1.3860 -0.5637 + 2917SOL OW 8993 3.514 2.010 0.511 -0.7503 0.1380 -0.1110 + 2917SOL HW1 8994 3.588 2.071 0.500 -0.4066 -0.0464 1.1045 + 2917SOL HW2 8995 3.553 1.923 0.499 -0.8925 0.0774 -0.1278 + 2918SOL OW 8996 4.237 2.265 4.484 0.1790 -0.9270 -0.2327 + 2918SOL HW1 8997 4.175 2.323 4.439 -0.3622 1.1429 3.0370 + 2918SOL HW2 8998 4.191 2.182 4.493 -0.9187 -0.3599 -0.6220 + 2919SOL OW 8999 3.897 2.327 0.167 0.0184 0.6668 0.0745 + 2919SOL HW1 9000 3.810 2.321 0.207 -0.1487 0.6800 -0.2867 + 2919SOL HW2 9001 3.897 2.412 0.122 0.2416 0.6958 0.1274 + 2920SOL OW 9002 2.413 3.095 4.111 -0.2516 0.5365 0.5261 + 2920SOL HW1 9003 2.418 3.005 4.142 1.7330 -0.1064 -1.5244 + 2920SOL HW2 9004 2.504 3.123 4.104 -0.7666 1.9541 -0.9641 + 2921SOL OW 9005 3.802 3.918 0.304 -0.2600 -0.2956 -0.3823 + 2921SOL HW1 9006 3.859 3.984 0.345 -0.3740 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b/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/000/conf_init.gro @@ -0,0 +1,9476 @@ +TC5B in water + 9473 + 1ASN N 1 1.120 2.777 1.604 -0.6201 0.2837 0.1286 + 1ASN H1 2 1.019 2.783 1.601 -0.5687 1.3644 0.5561 + 1ASN H2 3 1.153 2.821 1.689 1.0401 0.0871 -0.3980 + 1ASN H3 4 1.161 2.838 1.535 1.5769 1.9049 2.8145 + 1ASN CA 5 1.168 2.638 1.579 0.2191 -0.0103 0.2400 + 1ASN HA 6 1.125 2.593 1.668 -1.8332 -1.8518 -1.6038 + 1ASN CB 7 1.106 2.584 1.452 0.2401 0.2985 0.6630 + 1ASN HB1 8 1.159 2.612 1.361 -0.9504 1.6209 0.3733 + 1ASN HB2 9 0.999 2.603 1.451 -0.2925 -2.3867 -2.0511 + 1ASN CG 10 1.113 2.433 1.472 0.0870 0.4633 0.9903 + 1ASN OD1 11 1.042 2.370 1.550 0.1301 -0.3259 0.2855 + 1ASN ND2 12 1.205 2.366 1.401 0.4309 0.6028 -0.7961 + 1ASN HD21 13 1.272 2.414 1.342 1.2710 -1.2210 -1.3453 + 1ASN HD22 14 1.222 2.269 1.424 5.5803 1.7282 0.7256 + 1ASN C 15 1.318 2.626 1.577 0.3732 -0.4514 -0.9065 + 1ASN O 16 1.362 2.526 1.628 0.5213 -0.7825 0.1721 + 2LEU N 17 1.388 2.728 1.523 -0.3547 -0.1980 -0.5603 + 2LEU H 18 1.345 2.810 1.483 0.6576 0.1328 -1.0069 + 2LEU CA 19 1.533 2.725 1.497 -0.4584 -0.3686 1.2633 + 2LEU HA 20 1.556 2.636 1.438 0.7515 2.6616 -3.0643 + 2LEU CB 21 1.566 2.829 1.389 -0.0831 0.3878 0.2438 + 2LEU HB1 22 1.487 2.817 1.315 2.2682 2.4597 -2.7386 + 2LEU HB2 23 1.659 2.802 1.340 -0.2791 -1.3193 0.7917 + 2LEU CG 24 1.568 2.974 1.437 0.3395 0.1510 -0.9432 + 2LEU HG 25 1.486 2.998 1.505 1.2657 1.2880 -0.1959 + 2LEU CD1 26 1.692 3.007 1.524 0.1025 0.2489 0.0084 + 2LEU HD11 27 1.668 2.984 1.628 0.1905 -0.2929 -0.0880 + 2LEU HD12 28 1.783 2.961 1.486 -0.3061 0.8661 -1.7743 + 2LEU HD13 29 1.707 3.114 1.516 -0.5369 0.3690 0.3310 + 2LEU CD2 30 1.569 3.074 1.323 -0.7748 -0.7214 0.3664 + 2LEU HD21 31 1.549 3.181 1.333 -1.9083 -0.7859 -1.0137 + 2LEU HD22 32 1.669 3.075 1.277 0.2388 2.3545 2.4601 + 2LEU HD23 33 1.493 3.032 1.257 -1.3688 -1.5016 1.5433 + 2LEU C 34 1.624 2.724 1.623 0.3777 -1.1878 -0.4136 + 2LEU O 35 1.742 2.689 1.611 0.6090 -0.2264 0.6847 + 3TYR N 36 1.575 2.761 1.739 -0.5983 -0.1989 -0.0916 + 3TYR H 37 1.482 2.801 1.745 -0.9165 -0.5517 -2.1884 + 3TYR CA 38 1.652 2.746 1.862 -0.6920 -0.1044 0.2664 + 3TYR HA 39 1.760 2.760 1.848 -0.9632 3.6825 1.3711 + 3TYR CB 40 1.615 2.858 1.960 -0.0739 -0.0484 0.4927 + 3TYR HB1 41 1.507 2.871 1.964 -0.5875 -2.7078 -2.6063 + 3TYR HB2 42 1.648 2.955 1.924 1.0948 -0.6156 -0.0188 + 3TYR CG 43 1.661 2.837 2.109 0.3788 0.6466 -0.6075 + 3TYR CD1 44 1.572 2.778 2.199 -0.0254 -0.6990 0.0749 + 3TYR HD1 45 1.488 2.723 2.160 -0.0130 0.9177 -2.3354 + 3TYR CE1 46 1.603 2.769 2.335 0.1504 0.4692 0.3918 + 3TYR HE1 47 1.533 2.729 2.408 0.6915 -0.6905 0.2730 + 3TYR CZ 48 1.735 2.816 2.379 0.2912 0.4293 0.6536 + 3TYR OH 49 1.767 2.801 2.507 -0.0234 -0.3806 0.1300 + 3TYR HH 50 1.843 2.853 2.533 1.7187 -1.3700 -2.7034 + 3TYR CE2 51 1.825 2.871 2.288 0.1244 0.0060 0.3138 + 3TYR HE2 52 1.924 2.903 2.317 -0.2599 1.4465 0.0487 + 3TYR CD2 53 1.782 2.885 2.156 -0.2822 0.0324 -0.0376 + 3TYR HD2 54 1.850 2.928 2.083 0.4881 -0.8467 0.1386 + 3TYR C 55 1.626 2.606 1.915 -0.0869 -0.3847 0.3314 + 3TYR O 56 1.718 2.542 1.967 0.1773 -1.0095 -0.0412 + 4ILE N 57 1.508 2.551 1.894 -0.1192 -0.5846 0.4933 + 4ILE H 58 1.444 2.599 1.832 0.3982 0.2361 0.5875 + 4ILE CA 59 1.495 2.410 1.917 -0.0087 0.0216 -0.2539 + 4ILE HA 60 1.535 2.406 2.019 2.6183 0.1701 -1.2297 + 4ILE CB 61 1.348 2.362 1.920 0.6304 0.1871 -0.6147 + 4ILE HB 62 1.298 2.414 1.839 -0.0461 -0.3534 -0.5472 + 4ILE CG2 63 1.331 2.206 1.893 -0.1702 -0.7206 0.0810 + 4ILE HG21 64 1.227 2.181 1.914 -0.5506 1.5689 1.0655 + 4ILE HG22 65 1.363 2.184 1.791 0.9725 0.1914 0.2305 + 4ILE HG23 66 1.394 2.150 1.961 1.2334 -1.2055 -1.6002 + 4ILE CG1 67 1.262 2.409 2.038 -0.3530 0.3890 -0.6077 + 4ILE HG11 68 1.161 2.370 2.024 -1.4941 3.3117 -0.8927 + 4ILE HG12 69 1.257 2.518 2.044 -0.3100 0.3419 0.3131 + 4ILE CD 70 1.319 2.363 2.172 0.3303 -0.2073 -0.6480 + 4ILE HD1 71 1.262 2.398 2.258 -0.8631 -1.2498 -1.0033 + 4ILE HD2 72 1.337 2.255 2.169 0.1797 -0.2169 -1.3469 + 4ILE HD3 73 1.415 2.415 2.180 -1.2155 2.3935 1.5835 + 4ILE C 74 1.590 2.326 1.829 -0.5824 0.4488 -0.1795 + 4ILE O 75 1.663 2.237 1.877 -0.1599 0.6574 0.2925 + 5GLN N 76 1.600 2.363 1.702 -0.3124 -0.1908 -0.2418 + 5GLN H 77 1.539 2.425 1.650 0.8470 0.8208 -0.4124 + 5GLN CA 78 1.685 2.288 1.610 -0.6444 0.0563 -0.9613 + 5GLN HA 79 1.663 2.181 1.614 0.4796 -0.1668 -0.4660 + 5GLN CB 80 1.645 2.336 1.471 0.3501 -0.7326 0.4093 + 5GLN HB1 81 1.673 2.441 1.461 1.1812 -1.0109 -0.2115 + 5GLN HB2 82 1.538 2.328 1.454 0.3959 -1.2630 0.3827 + 5GLN CG 83 1.711 2.260 1.356 0.1198 0.3377 -0.1474 + 5GLN HG1 84 1.818 2.276 1.365 0.0561 0.3050 0.7126 + 5GLN HG2 85 1.685 2.291 1.255 0.9372 0.3581 -0.3508 + 5GLN CD 86 1.699 2.104 1.367 0.3217 -0.2519 0.4393 + 5GLN OE1 87 1.591 2.053 1.390 0.2138 -0.2487 0.6958 + 5GLN NE2 88 1.809 2.026 1.363 0.0863 -0.1630 -0.4786 + 5GLN HE21 89 1.901 2.067 1.370 0.1764 -0.2407 -1.1561 + 5GLN HE22 90 1.798 1.926 1.362 0.0815 -0.1840 1.4526 + 5GLN C 91 1.835 2.305 1.637 0.2930 0.0894 -0.9199 + 5GLN O 92 1.916 2.208 1.605 -0.2397 -0.2381 -0.4353 + 6TRP N 93 1.880 2.420 1.686 -0.4164 0.3746 -0.0131 + 6TRP H 94 1.819 2.500 1.672 -2.1980 -0.7648 1.0687 + 6TRP CA 95 2.009 2.439 1.744 -0.1222 0.0715 0.3007 + 6TRP HA 96 2.082 2.411 1.668 -2.5750 0.9523 -2.4293 + 6TRP CB 97 2.033 2.587 1.767 -0.5089 0.0182 -0.0627 + 6TRP HB1 98 1.948 2.627 1.822 -0.3755 -0.9798 0.8996 + 6TRP HB2 99 2.029 2.631 1.668 -0.4630 -0.8204 -0.4439 + 6TRP CG 100 2.162 2.624 1.835 -0.5185 0.1998 -0.8424 + 6TRP CD1 101 2.268 2.661 1.770 -0.3338 -0.9326 0.2487 + 6TRP HD1 102 2.270 2.666 1.662 -1.0560 -0.5838 0.2477 + 6TRP NE1 103 2.366 2.691 1.855 0.5288 -0.5728 0.7138 + 6TRP HE1 104 2.458 2.727 1.834 0.6815 -0.8900 0.8268 + 6TRP CE2 105 2.326 2.674 1.988 -0.1355 -1.0867 0.0959 + 6TRP CZ2 106 2.390 2.681 2.110 -0.0223 -0.0772 0.0068 + 6TRP HZ2 107 2.493 2.711 2.118 0.0169 0.5503 -2.4993 + 6TRP CH2 108 2.319 2.650 2.227 0.4484 -0.7287 -0.4951 + 6TRP HH2 109 2.360 2.667 2.326 0.1779 -0.4456 -0.4327 + 6TRP CZ3 110 2.182 2.624 2.221 -0.1543 0.1269 -0.3014 + 6TRP HZ3 111 2.121 2.619 2.310 1.9741 2.1015 1.3504 + 6TRP CE3 112 2.119 2.607 2.098 -0.5257 0.1883 0.1247 + 6TRP HE3 113 2.017 2.571 2.101 -0.3672 -0.5102 -2.0950 + 6TRP CD2 114 2.190 2.629 1.979 0.5470 -0.2996 0.3315 + 6TRP C 115 2.037 2.352 1.872 0.4239 0.0987 0.3560 + 6TRP O 116 2.139 2.286 1.894 -0.1175 0.0325 0.2237 + 7LEU N 117 1.930 2.342 1.955 0.1692 -0.0661 0.7264 + 7LEU H 118 1.850 2.400 1.935 -0.5864 -1.2632 0.2346 + 7LEU CA 119 1.930 2.279 2.083 0.4129 -0.5378 0.3986 + 7LEU HA 120 2.021 2.311 2.135 -0.6794 0.2514 1.8485 + 7LEU CB 121 1.811 2.322 2.172 -0.0899 -0.7174 0.0627 + 7LEU HB1 122 1.720 2.301 2.117 2.4795 -2.4881 -3.7439 + 7LEU HB2 123 1.815 2.430 2.183 -0.6381 -0.8720 2.1092 + 7LEU CG 124 1.814 2.256 2.310 0.8375 -0.4696 -0.3050 + 7LEU HG 125 1.799 2.150 2.290 -1.8601 0.0495 -1.3169 + 7LEU CD1 126 1.949 2.296 2.381 -0.3362 0.0231 0.1938 + 7LEU HD11 127 1.936 2.270 2.486 -0.2536 1.9859 0.6999 + 7LEU HD12 128 2.035 2.239 2.345 -0.7957 0.2220 -1.2639 + 7LEU HD13 129 1.966 2.403 2.376 -1.2501 0.0964 -2.6074 + 7LEU CD2 130 1.705 2.313 2.399 -0.7971 -0.1801 1.1401 + 7LEU HD21 131 1.680 2.238 2.474 1.7397 -2.3053 -0.0745 + 7LEU HD22 132 1.736 2.407 2.446 -0.5319 -0.5761 1.7714 + 7LEU HD23 133 1.611 2.333 2.348 -0.0264 1.4982 0.3352 + 7LEU C 134 1.929 2.126 2.065 0.0865 -0.0733 -0.4135 + 7LEU O 135 1.999 2.059 2.141 0.2676 0.4981 -0.0511 + 8LYS N 136 1.853 2.070 1.968 -0.3590 0.0820 -0.3972 + 8LYS H 137 1.798 2.123 1.902 -0.6837 -0.8351 -0.8675 + 8LYS CA 138 1.851 1.922 1.957 0.7452 -0.4942 -0.6778 + 8LYS HA 139 1.878 1.882 2.055 1.5856 -1.1442 -1.1693 + 8LYS CB 140 1.708 1.867 1.922 -0.0585 0.2158 1.0440 + 8LYS HB1 141 1.643 1.915 1.995 -1.3352 -1.0382 0.7678 + 8LYS HB2 142 1.701 1.758 1.928 0.7025 0.0779 -0.5538 + 8LYS CG 143 1.661 1.906 1.780 0.6693 0.2761 0.0887 + 8LYS HG1 144 1.720 1.841 1.716 -1.7366 -0.0427 -1.8438 + 8LYS HG2 145 1.684 2.009 1.753 0.8282 0.3494 0.5022 + 8LYS CD 146 1.505 1.871 1.767 0.5497 -0.0215 -0.5448 + 8LYS HD1 147 1.459 1.936 1.842 3.3239 -1.0650 2.1811 + 8LYS HD2 148 1.471 1.771 1.794 -0.1828 -0.4615 -2.9850 + 8LYS CE 149 1.447 1.922 1.635 -0.6762 0.1803 -0.0892 + 8LYS HE1 150 1.486 2.024 1.633 -1.4558 0.4717 -0.4840 + 8LYS HE2 151 1.338 1.925 1.645 -0.8055 -3.4677 0.0929 + 8LYS NZ 152 1.482 1.830 1.526 -0.3981 -0.3640 0.1966 + 8LYS HZ1 153 1.431 1.743 1.522 -3.1644 1.2249 -0.4184 + 8LYS HZ2 154 1.474 1.871 1.434 -2.1265 -1.2564 -0.0662 + 8LYS HZ3 155 1.580 1.807 1.533 -0.8783 -3.2573 -1.7800 + 8LYS C 156 1.953 1.861 1.866 -0.2009 0.4899 -0.0239 + 8LYS O 157 1.990 1.749 1.878 0.1722 0.3986 -0.2709 + 9ASP N 158 2.011 1.950 1.787 0.4096 0.2529 -0.2241 + 9ASP H 159 1.988 2.048 1.801 1.4209 0.5447 -0.5870 + 9ASP CA 160 2.148 1.927 1.734 -0.1794 -1.0096 0.2157 + 9ASP HA 161 2.142 1.831 1.683 1.2673 -1.5277 0.9765 + 9ASP CB 162 2.196 2.037 1.636 0.7112 0.2942 -0.1027 + 9ASP HB1 163 2.194 2.134 1.687 -0.3998 0.9822 -1.3976 + 9ASP HB2 164 2.117 2.042 1.561 0.4408 0.5053 0.1907 + 9ASP CG 165 2.329 2.005 1.563 0.1553 0.4248 -0.4755 + 9ASP OD1 166 2.340 1.904 1.494 -0.2231 -0.3584 -0.4000 + 9ASP OD2 167 2.430 2.084 1.578 0.4167 0.5027 0.2556 + 9ASP C 168 2.248 1.905 1.853 0.1030 -0.0218 -0.3261 + 9ASP O 169 2.336 1.819 1.851 -0.2910 -0.2499 0.3530 + 10GLY N 170 2.224 1.971 1.965 0.6762 -0.0136 0.1242 + 10GLY H 171 2.141 2.029 1.959 0.4168 -0.5533 -1.7616 + 10GLY CA 172 2.290 1.956 2.095 0.3911 -1.2923 0.2538 + 10GLY HA1 173 2.381 1.897 2.082 0.3838 -1.3285 0.3647 + 10GLY HA2 174 2.221 1.895 2.155 1.7462 -1.6329 1.4964 + 10GLY C 175 2.323 2.090 2.160 0.2386 0.4802 -0.0372 + 10GLY O 176 2.349 2.086 2.276 -0.1291 -0.4966 0.7450 + 11GLY N 177 2.314 2.208 2.095 0.0311 0.4190 0.2879 + 11GLY H 178 2.294 2.207 1.996 0.1502 -1.9031 0.2700 + 11GLY CA 179 2.311 2.339 2.163 -0.0460 -0.2737 -0.5169 + 11GLY HA1 180 2.215 2.345 2.215 0.5228 -1.9372 0.7928 + 11GLY HA2 181 2.309 2.410 2.081 1.3160 -1.3023 -1.4502 + 11GLY C 182 2.433 2.366 2.256 -0.6781 0.3759 -0.1285 + 11GLY O 183 2.539 2.397 2.208 0.1800 -0.1511 0.4126 + 12PRO N 184 2.423 2.348 2.389 -0.3681 -0.7382 -0.2867 + 12PRO CD 185 2.299 2.354 2.471 -0.6170 -0.1911 0.7016 + 12PRO HD1 186 2.251 2.256 2.471 -0.5290 -0.2608 2.6161 + 12PRO HD2 187 2.231 2.432 2.438 0.0872 0.7904 1.5149 + 12PRO CG 188 2.345 2.383 2.614 -0.8579 0.1785 -0.3151 + 12PRO HG1 189 2.279 2.357 2.697 0.2793 2.0070 1.1854 + 12PRO HG2 190 2.362 2.490 2.617 2.8110 -0.3436 -0.5275 + 12PRO CB 191 2.481 2.327 2.614 1.0649 0.0451 0.1426 + 12PRO HB1 192 2.466 2.219 2.614 -0.5813 0.2590 0.8924 + 12PRO HB2 193 2.543 2.366 2.694 0.2829 1.5049 0.0516 + 12PRO CA 194 2.542 2.356 2.476 0.6617 0.1966 -0.8277 + 12PRO HA 195 2.578 2.459 2.478 0.6385 0.2381 -2.0204 + 12PRO C 196 2.656 2.261 2.435 -0.3712 0.6488 0.3163 + 12PRO O 197 2.775 2.299 2.437 -0.1758 0.1537 0.4817 + 13SER N 198 2.623 2.139 2.393 -0.0950 0.3053 -0.2375 + 13SER H 199 2.528 2.105 2.395 -0.2412 0.7539 0.6326 + 13SER CA 200 2.717 2.043 2.333 0.5647 0.1231 0.5784 + 13SER HA 201 2.790 2.013 2.408 3.0195 2.4487 -0.7878 + 13SER CB 202 2.632 1.924 2.286 0.1727 -0.5215 0.5248 + 13SER HB1 203 2.695 1.837 2.263 -0.6545 -0.7930 -0.7995 + 13SER HB2 204 2.578 1.944 2.193 1.2646 0.6900 0.1366 + 13SER OG 205 2.546 1.883 2.386 0.2321 -0.0838 -0.1318 + 13SER HG 206 2.496 1.813 2.343 -0.4942 0.1502 0.3384 + 13SER C 207 2.802 2.094 2.214 0.0526 -0.3097 0.2914 + 13SER O 208 2.895 2.029 2.167 0.5705 -0.4885 0.1387 + 14SER N 209 2.765 2.212 2.157 0.4474 -0.4783 -0.1094 + 14SER H 210 2.684 2.259 2.194 1.6060 1.2794 0.2590 + 14SER CA 211 2.838 2.273 2.041 0.1211 -0.4045 0.1211 + 14SER HA 212 2.890 2.190 1.992 1.5963 1.8518 -2.2758 + 14SER CB 213 2.740 2.323 1.938 0.5279 -0.6496 -0.3145 + 14SER HB1 214 2.798 2.340 1.847 -0.2323 0.1702 -0.6530 + 14SER HB2 215 2.695 2.416 1.973 0.1965 -0.7393 -0.5044 + 14SER OG 216 2.644 2.230 1.908 -0.1126 0.4488 -0.3392 + 14SER HG 217 2.570 2.280 1.872 -0.1490 0.9337 0.3986 + 14SER C 218 2.938 2.384 2.070 0.3717 0.1350 0.1852 + 14SER O 219 3.009 2.434 1.978 0.3626 -0.0965 -0.9031 + 15GLY N 220 2.944 2.418 2.199 -0.5088 0.5079 -0.3292 + 15GLY H 221 2.888 2.365 2.264 -0.5245 -1.1335 -1.6437 + 15GLY CA 222 3.033 2.527 2.247 -0.1307 0.2995 0.2690 + 15GLY HA1 223 3.130 2.506 2.201 0.0323 0.1784 0.6662 + 15GLY HA2 224 3.046 2.528 2.355 0.1990 -1.9876 0.2758 + 15GLY C 225 2.989 2.665 2.207 -0.4795 0.0271 0.7101 + 15GLY O 226 3.000 2.754 2.288 -0.2859 0.1922 -0.2053 + 16ARG N 227 2.939 2.690 2.082 0.6883 0.6532 -0.4567 + 16ARG H 228 2.942 2.610 2.020 0.1711 -0.8558 1.3943 + 16ARG CA 229 2.908 2.822 2.026 0.5777 0.1057 -0.3756 + 16ARG HA 230 2.989 2.891 2.049 0.7706 0.6667 -2.5629 + 16ARG CB 231 2.898 2.814 1.874 0.3308 0.0905 0.2536 + 16ARG HB1 232 2.988 2.760 1.844 -0.1137 -0.9563 0.7758 + 16ARG HB2 233 2.906 2.910 1.822 -0.7767 -0.8299 -1.6762 + 16ARG CG 234 2.786 2.732 1.823 -0.0177 -0.0397 -0.4488 + 16ARG HG1 235 2.710 2.730 1.901 0.2563 -1.4527 -0.2044 + 16ARG HG2 236 2.818 2.629 1.808 -1.8109 -0.6459 -0.2794 + 16ARG CD 237 2.730 2.793 1.692 -0.0147 0.2696 0.3729 + 16ARG HD1 238 2.717 2.901 1.699 -3.9739 -0.3018 3.4062 + 16ARG HD2 239 2.633 2.745 1.679 0.9040 -0.9825 -2.1489 + 16ARG NE 240 2.823 2.780 1.578 0.5961 1.3316 0.1434 + 16ARG HE 241 2.912 2.736 1.596 0.7067 1.5617 0.1612 + 16ARG CZ 242 2.794 2.817 1.449 -0.6763 0.2280 0.3767 + 16ARG NH1 243 2.684 2.877 1.424 0.6247 0.3381 0.0919 + 16ARG HH11 244 2.622 2.896 1.501 1.1795 -0.7262 0.8038 + 16ARG HH12 245 2.661 2.912 1.332 -0.9873 -0.6697 0.1038 + 16ARG NH2 246 2.881 2.783 1.362 0.0999 0.1402 -0.4236 + 16ARG HH21 247 2.976 2.755 1.378 0.2358 1.0568 0.4103 + 16ARG HH22 248 2.847 2.778 1.267 0.7379 -1.8361 -0.5633 + 16ARG C 249 2.785 2.891 2.091 0.1398 -0.7753 0.7313 + 16ARG O 250 2.726 2.832 2.183 -0.5172 -0.3534 -0.3137 + 17PRO N 251 2.758 3.018 2.071 -0.4966 -0.2092 -0.1332 + 17PRO CD 252 2.836 3.109 1.994 0.8054 -0.4983 -0.1247 + 17PRO HD1 253 2.822 3.093 1.887 -1.9539 1.1506 -0.0592 + 17PRO HD2 254 2.938 3.096 2.031 1.5617 0.3542 -1.8434 + 17PRO CG 255 2.786 3.247 2.046 -0.2356 0.5754 0.4922 + 17PRO HG1 256 2.800 3.316 1.963 0.1725 -2.0873 -1.7175 + 17PRO HG2 257 2.860 3.264 2.125 -0.8117 -3.2581 1.9670 + 17PRO CB 258 2.650 3.234 2.104 0.2739 -0.1146 0.9033 + 17PRO HB1 259 2.583 3.266 2.025 0.2513 2.7224 2.0245 + 17PRO HB2 260 2.632 3.283 2.200 -2.5115 -2.1495 1.4841 + 17PRO CA 261 2.635 3.082 2.119 -0.5777 0.5658 -0.0550 + 17PRO HA 262 2.626 3.060 2.225 -2.8263 2.3748 0.1839 + 17PRO C 263 2.512 3.030 2.043 -0.1368 -0.1682 -0.1018 + 17PRO O 264 2.531 2.995 1.926 -0.4220 -0.1324 -0.4565 + 18PRO N 265 2.397 3.040 2.108 0.3226 0.2200 -0.0197 + 18PRO CD 266 2.385 3.044 2.248 0.9798 0.1239 -0.5349 + 18PRO HD1 267 2.401 3.148 2.278 -0.1140 0.4166 -0.9212 + 18PRO HD2 268 2.453 2.972 2.294 -0.8158 -1.1032 0.2383 + 18PRO CG 269 2.241 3.009 2.271 -0.8243 -0.3982 -0.9866 + 18PRO HG1 270 2.198 3.069 2.352 -0.8840 0.1214 -1.4038 + 18PRO HG2 271 2.234 2.909 2.316 0.2321 -0.0659 -0.0485 + 18PRO CB 272 2.162 3.031 2.143 -0.4415 0.3790 -0.2021 + 18PRO HB1 273 2.118 3.130 2.151 0.2187 0.6183 0.5681 + 18PRO HB2 274 2.089 2.953 2.124 0.7448 -0.5334 -1.1037 + 18PRO CA 275 2.268 3.014 2.044 -0.0434 0.0999 0.5157 + 18PRO HA 276 2.269 2.910 2.013 -1.0183 -0.1943 1.4384 + 18PRO C 277 2.240 3.113 1.929 0.4188 0.6719 0.4524 + 18PRO O 278 2.283 3.225 1.946 -0.1282 0.2295 -0.0227 + 19PRO N 279 2.163 3.087 1.829 0.5972 -0.0960 -0.1255 + 19PRO CD 280 2.084 2.968 1.807 -1.0290 1.0501 -0.6465 + 19PRO HD1 281 2.027 2.935 1.894 0.3491 0.9367 0.2408 + 19PRO HD2 282 2.146 2.892 1.760 0.9509 0.3798 2.8646 + 19PRO CG 283 1.990 3.005 1.695 -0.0903 -0.7628 0.3783 + 19PRO HG1 284 1.915 3.068 1.743 -1.2936 -2.8246 1.2401 + 19PRO HG2 285 1.954 2.923 1.634 -1.8966 -0.6106 1.2233 + 19PRO CB 286 2.076 3.098 1.609 -0.6148 -0.3746 0.1006 + 19PRO HB1 287 2.013 3.160 1.546 0.1761 0.3594 0.0280 + 19PRO HB2 288 2.147 3.038 1.552 -2.4344 -2.7868 0.2739 + 19PRO CA 289 2.156 3.175 1.712 0.4380 0.2885 -0.0078 + 19PRO HA 290 2.257 3.193 1.675 -0.1539 3.1301 -0.3998 + 19PRO C 291 2.078 3.304 1.744 0.0481 -0.2793 -0.0736 + 19PRO O 292 1.991 3.309 1.829 0.5706 0.2869 -0.4377 + 20SER N 293 2.117 3.409 1.667 0.4231 0.2464 0.2888 + 20SER H 294 2.187 3.398 1.595 -0.4690 -1.2296 -0.3918 + 20SER CA 295 2.040 3.535 1.664 -0.2840 0.7274 0.3613 + 20SER HA 296 1.933 3.513 1.673 -0.3503 0.6664 -0.5064 + 20SER CB 297 2.086 3.636 1.774 -0.0284 0.4446 -0.2641 + 20SER HB1 298 2.034 3.732 1.771 -2.8047 -1.0402 -1.2067 + 20SER HB2 299 2.192 3.659 1.760 -0.5753 3.9058 0.7054 + 20SER OG 300 2.047 3.575 1.894 0.4991 0.4855 0.3349 + 20SER HG 301 2.024 3.485 1.869 -2.6297 1.8528 -1.9467 + 20SER C 302 2.047 3.609 1.530 0.0597 -0.3618 0.4829 + 20SER OC1 303 1.949 3.673 1.492 0.4147 0.0917 -0.1419 + 20SER OC2 304 2.151 3.600 1.460 0.0057 0.1028 -0.6370 + 21SOL OW 305 0.989 1.410 4.516 -0.0457 0.3612 -0.0498 + 21SOL HW1 306 0.928 1.384 4.585 -0.1133 -1.5430 -0.7967 + 21SOL HW2 307 1.024 1.327 4.483 0.4979 1.2795 -1.8242 + 22SOL OW 308 4.349 0.121 1.807 0.2788 -0.1783 0.2903 + 22SOL HW1 309 4.306 0.147 1.888 0.6007 0.6225 0.2037 + 22SOL HW2 310 4.382 0.202 1.769 0.7135 -0.6248 -0.3138 + 23SOL OW 311 4.562 2.054 0.733 -0.0243 0.4465 -0.1103 + 23SOL HW1 312 4.547 2.014 0.647 0.5289 -0.5674 0.2593 + 23SOL HW2 313 4.535 2.145 0.722 0.0919 0.3355 -1.3714 + 24SOL OW 314 4.398 0.246 1.190 0.1710 0.4437 0.0657 + 24SOL HW1 315 4.325 0.185 1.200 0.4011 0.0518 -0.5482 + 24SOL HW2 316 4.472 0.202 1.231 0.7061 -0.4038 -1.7224 + 25SOL OW 317 1.899 2.218 1.114 0.2188 0.3369 -0.5350 + 25SOL HW1 318 1.922 2.273 1.039 1.7027 0.0372 -0.3197 + 25SOL HW2 319 1.961 2.244 1.182 -0.7913 0.2569 0.4369 + 26SOL OW 320 0.618 1.462 1.770 0.4631 -0.2490 -0.6869 + 26SOL HW1 321 0.575 1.482 1.853 0.6163 -1.4905 -0.2944 + 26SOL HW2 322 0.702 1.425 1.796 0.3202 -1.0642 -1.3949 + 27SOL OW 323 3.947 0.098 4.444 -0.5138 0.4732 0.4780 + 27SOL HW1 324 3.991 0.136 4.367 -0.9442 0.8305 0.4026 + 27SOL HW2 325 3.895 0.027 4.408 1.5371 -1.2549 0.8319 + 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-1.1449 + 736SOL HW2 2452 2.828 3.892 4.605 -1.3839 2.1295 0.9457 + 737SOL OW 2453 0.659 1.059 1.469 -0.2447 0.1650 -0.5664 + 737SOL HW1 2454 0.594 1.005 1.424 -0.6370 0.1132 0.0650 + 737SOL HW2 2455 0.703 1.105 1.398 -1.9451 1.2991 -0.9341 + 738SOL OW 2456 0.874 4.561 0.613 -1.1429 -0.4947 0.0407 + 738SOL HW1 2457 0.878 4.465 0.605 -0.5567 -0.5136 0.4812 + 738SOL HW2 2458 0.897 4.578 0.704 -0.6243 0.1014 -0.1964 + 739SOL OW 2459 0.099 1.627 0.784 0.0873 -0.1527 -0.1046 + 739SOL HW1 2460 0.183 1.587 0.761 -0.5906 -1.0068 -1.1469 + 739SOL HW2 2461 0.037 1.592 0.720 -1.4282 -0.8927 1.6979 + 740SOL OW 2462 0.419 0.838 1.443 -0.3156 -0.1819 -0.3686 + 740SOL HW1 2463 0.471 0.821 1.521 0.2258 1.5789 -0.3307 + 740SOL HW2 2464 0.346 0.891 1.474 -1.6062 -1.7764 -0.6015 + 741SOL OW 2465 0.851 2.820 0.342 -0.2250 0.0846 0.1332 + 741SOL HW1 2466 0.930 2.821 0.395 -0.5931 -0.0625 0.6911 + 741SOL HW2 2467 0.824 2.911 0.336 0.7348 0.2997 -1.2003 + 742SOL OW 2468 1.592 3.542 0.435 -0.8542 -0.2586 -0.3185 + 742SOL HW1 2469 1.615 3.569 0.524 0.4514 -1.4010 -0.2929 + 742SOL HW2 2470 1.537 3.464 0.447 -0.3867 -0.6194 -0.5185 + 743SOL OW 2471 1.577 2.461 0.222 0.1638 0.1817 0.1195 + 743SOL HW1 2472 1.617 2.525 0.280 -1.0261 -0.2004 1.3988 + 743SOL HW2 2473 1.651 2.422 0.174 0.9694 1.8424 -0.0224 + 744SOL OW 2474 0.719 2.886 1.240 0.4367 0.2189 -0.4475 + 744SOL HW1 2475 0.720 2.980 1.223 1.8133 0.5298 1.1555 + 744SOL HW2 2476 0.626 2.863 1.244 -0.0469 2.3897 3.4348 + 745SOL OW 2477 2.054 1.811 0.708 0.6287 -0.3058 0.2589 + 745SOL HW1 2478 2.060 1.756 0.630 0.5371 1.1709 -0.8152 + 745SOL HW2 2479 2.121 1.776 0.767 1.6048 -0.6143 -1.0008 + 746SOL OW 2480 3.745 2.166 0.421 -0.0169 0.0789 0.1944 + 746SOL HW1 2481 3.737 2.258 0.444 -0.3652 0.1311 -0.1069 + 746SOL HW2 2482 3.838 2.147 0.424 -0.1386 -0.1942 2.6332 + 747SOL OW 2483 4.370 3.061 3.943 0.2342 -0.0381 0.0576 + 747SOL HW1 2484 4.328 2.998 4.002 1.2740 -2.0021 -1.2777 + 747SOL HW2 2485 4.447 3.090 3.991 -0.3668 0.4185 0.7688 + 748SOL OW 2486 4.441 2.515 1.831 0.1052 0.1675 0.0314 + 748SOL HW1 2487 4.473 2.514 1.921 0.7767 -0.3963 -0.2057 + 748SOL HW2 2488 4.516 2.544 1.779 0.3087 -1.3198 -0.5491 + 749SOL OW 2489 4.295 0.569 4.561 0.0676 0.3845 -0.1186 + 749SOL HW1 2490 4.305 0.475 4.541 -0.7535 0.5550 -1.4326 + 749SOL HW2 2491 4.327 0.578 4.650 1.9984 -0.8138 -0.6450 + 750SOL OW 2492 1.180 3.224 1.463 0.4461 -0.0868 0.1260 + 750SOL HW1 2493 1.129 3.199 1.387 -1.9896 1.4548 1.1989 + 750SOL HW2 2494 1.182 3.319 1.461 -0.7873 0.0434 2.6687 + 751SOL OW 2495 4.077 3.300 2.526 0.3850 -0.4598 0.1376 + 751SOL HW1 2496 4.146 3.366 2.533 -1.6813 1.7524 0.1449 + 751SOL HW2 2497 4.008 3.330 2.584 -1.2207 -1.8652 -0.9738 + 752SOL OW 2498 1.663 3.198 3.472 0.3576 0.4224 -0.0566 + 752SOL HW1 2499 1.571 3.186 3.496 -0.0875 0.6418 -1.5822 + 752SOL HW2 2500 1.706 3.227 3.553 -0.8709 0.1322 0.7095 + 753SOL OW 2501 0.391 2.817 2.060 0.2977 -0.3432 0.5573 + 753SOL HW1 2502 0.348 2.732 2.066 -0.4762 -0.0120 -0.2218 + 753SOL HW2 2503 0.483 2.797 2.043 -0.0788 -1.0013 -0.6810 + 754SOL OW 2504 0.489 2.611 2.766 -0.6353 -0.1360 -0.0450 + 754SOL HW1 2505 0.421 2.604 2.833 0.0828 -2.0594 0.5197 + 754SOL HW2 2506 0.562 2.655 2.810 -0.4504 -0.6940 0.2062 + 755SOL OW 2507 0.075 4.052 3.470 -0.1164 -0.2354 0.4617 + 755SOL HW1 2508 0.088 4.070 3.377 -0.5940 -0.9039 0.2607 + 755SOL HW2 2509 0.110 4.129 3.514 0.1539 0.0685 -0.2682 + 756SOL OW 2510 4.281 1.228 1.549 0.0155 -0.7103 -0.5246 + 756SOL HW1 2511 4.255 1.201 1.461 0.4182 -2.5882 -0.0924 + 756SOL HW2 2512 4.369 1.191 1.560 -0.8576 -2.3025 1.4291 + 757SOL OW 2513 0.925 2.232 4.093 -0.4596 -0.0501 0.2307 + 757SOL HW1 2514 1.018 2.252 4.103 -0.6415 1.3418 -0.7367 + 757SOL HW2 2515 0.914 2.148 4.137 1.0982 0.1447 1.0322 + 758SOL OW 2516 4.554 3.734 2.719 -0.2610 0.1521 -0.5228 + 758SOL HW1 2517 4.582 3.674 2.650 1.9709 0.2838 0.2366 + 758SOL HW2 2518 4.573 3.688 2.800 -2.0923 0.3479 0.0401 + 759SOL OW 2519 1.631 2.913 3.047 -0.1998 0.2109 -0.1902 + 759SOL HW1 2520 1.559 2.895 2.988 0.5022 -2.1893 -0.3488 + 759SOL HW2 2521 1.658 3.003 3.026 -1.9225 0.4585 -1.3878 + 760SOL OW 2522 0.547 2.417 2.595 0.7319 0.5117 -0.2699 + 760SOL HW1 2523 0.572 2.379 2.679 -0.9897 -0.1968 -0.0664 + 760SOL HW2 2524 0.496 2.494 2.618 -0.6297 -0.2687 -0.6569 + 761SOL OW 2525 0.386 3.054 1.950 0.4839 -0.0107 -0.0017 + 761SOL HW1 2526 0.406 3.026 1.860 -0.2365 1.0846 -0.5206 + 761SOL HW2 2527 0.373 2.973 1.998 3.3092 -0.7019 -0.2933 + 762SOL OW 2528 0.943 3.416 3.037 -0.1043 -0.3120 0.0558 + 762SOL HW1 2529 1.000 3.349 3.000 1.2019 1.3068 -0.9149 + 762SOL HW2 2530 0.975 3.430 3.125 0.0616 -0.4601 0.0181 + 763SOL OW 2531 3.996 4.003 1.903 0.1262 -0.1387 -0.7271 + 763SOL HW1 2532 4.077 4.044 1.933 0.2614 0.6243 -2.0697 + 763SOL HW2 2533 3.954 3.970 1.983 1.7726 -0.5859 -0.0367 + 764SOL OW 2534 0.813 3.083 3.078 0.3614 -0.2147 0.1036 + 764SOL HW1 2535 0.875 3.108 3.010 -0.0137 -1.3607 -0.6812 + 764SOL HW2 2536 0.764 3.163 3.096 0.5713 0.1470 -0.8727 + 765SOL OW 2537 0.273 3.806 4.474 -0.1254 -0.1293 0.4174 + 765SOL HW1 2538 0.217 3.839 4.403 1.0802 1.6328 0.2803 + 765SOL HW2 2539 0.211 3.772 4.539 -1.2557 -1.2671 -1.2158 + 766SOL OW 2540 3.952 2.893 2.646 -0.2885 0.1120 0.1393 + 766SOL HW1 2541 3.935 2.944 2.567 1.0873 -0.2173 -0.3876 + 766SOL HW2 2542 4.045 2.906 2.664 -0.4396 -0.3403 1.3366 + 767SOL OW 2543 1.381 2.309 3.777 -0.2379 0.2369 0.2270 + 767SOL HW1 2544 1.422 2.233 3.737 -0.1054 -0.3208 1.4094 + 767SOL HW2 2545 1.451 2.374 3.783 0.4450 -0.6580 2.0946 + 768SOL OW 2546 4.185 2.427 1.542 -0.1425 0.0727 0.1239 + 768SOL HW1 2547 4.103 2.401 1.501 -0.5811 -1.0230 1.6495 + 768SOL HW2 2548 4.172 2.519 1.566 -0.7051 0.0690 -0.1665 + 769SOL OW 2549 3.038 4.251 0.026 -0.1832 -0.3535 -0.4507 + 769SOL HW1 2550 3.019 4.250 0.120 -1.0959 -0.6423 -0.6356 + 769SOL HW2 2551 2.957 4.220 -0.015 0.6232 -1.3865 -1.2713 + 770SOL OW 2552 0.538 3.569 3.065 0.4484 0.3254 0.1061 + 770SOL HW1 2553 0.466 3.506 3.069 0.0776 0.6968 -0.6422 + 770SOL HW2 2554 0.563 3.571 2.973 0.9848 0.6845 0.2586 + 771SOL OW 2555 3.599 1.871 3.020 -0.2417 0.2400 0.2603 + 771SOL HW1 2556 3.675 1.910 2.978 0.2044 -0.1713 0.6822 + 771SOL HW2 2557 3.599 1.780 2.992 0.0665 -0.0434 1.1487 + 772SOL OW 2558 0.197 2.452 2.800 -0.0611 -0.0920 0.1097 + 772SOL HW1 2559 0.156 2.495 2.875 1.3335 2.2047 -0.4001 + 772SOL HW2 2560 0.239 2.374 2.837 -0.9403 0.0349 1.3992 + 773SOL OW 2561 1.550 2.375 4.070 0.0352 -0.2657 0.3431 + 773SOL HW1 2562 1.563 2.459 4.025 -0.4422 -0.6759 -0.5603 + 773SOL HW2 2563 1.458 2.375 4.095 0.3165 -0.0039 1.4147 + 774SOL OW 2564 0.582 2.675 3.857 0.0961 0.5608 0.0208 + 774SOL HW1 2565 0.524 2.611 3.817 0.3460 0.2847 0.1052 + 774SOL HW2 2566 0.524 2.746 3.884 -0.0282 0.9472 -1.2156 + 775SOL OW 2567 0.818 4.010 2.337 0.5648 0.8874 -0.2163 + 775SOL HW1 2568 0.897 4.053 2.368 0.5772 0.7560 -0.0691 + 775SOL HW2 2569 0.750 4.036 2.399 0.9537 -0.8134 0.9677 + 776SOL OW 2570 2.088 0.035 3.681 -0.0496 -0.1678 0.1884 + 776SOL HW1 2571 2.050 0.038 3.769 -0.8125 0.5833 -0.1594 + 776SOL HW2 2572 2.043 -0.038 3.638 -0.5380 0.2187 0.0366 + 777SOL OW 2573 4.002 2.142 0.452 -0.4216 0.1974 -0.4415 + 777SOL HW1 2574 4.057 2.144 0.530 -2.1943 1.2551 0.8033 + 777SOL HW2 2575 4.064 2.128 0.379 1.2653 -0.5664 1.0950 + 778SOL OW 2576 1.508 3.410 2.905 0.4111 -0.6158 0.2012 + 778SOL HW1 2577 1.453 3.412 2.983 -0.0203 -2.0009 -0.0591 + 778SOL HW2 2578 1.452 3.445 2.836 0.0754 -1.3734 0.0819 + 779SOL OW 2579 0.728 2.957 2.730 0.4137 -0.1769 0.0424 + 779SOL HW1 2580 0.660 2.972 2.663 0.6766 0.6154 -0.0521 + 779SOL HW2 2581 0.779 2.884 2.696 -0.4438 -0.8298 0.1499 + 780SOL OW 2582 4.147 1.293 2.227 -0.3675 0.1315 -0.1707 + 780SOL HW1 2583 4.204 1.365 2.253 -0.1127 -0.2788 0.4200 + 780SOL HW2 2584 4.119 1.253 2.309 -0.4825 -0.4662 -0.4952 + 781SOL OW 2585 1.942 2.342 3.791 -0.5644 0.4711 0.3711 + 781SOL HW1 2586 1.902 2.417 3.835 -2.0832 0.5138 -1.0516 + 781SOL HW2 2587 1.891 2.331 3.711 2.1018 0.3876 -1.3881 + 782SOL OW 2588 0.981 3.018 2.818 -0.0912 -0.1220 -0.7388 + 782SOL HW1 2589 0.892 3.050 2.807 0.7567 2.0709 -1.5006 + 782SOL HW2 2590 1.036 3.091 2.790 1.9458 -1.2997 0.1075 + 783SOL OW 2591 0.720 2.704 2.911 0.7988 -0.4246 0.0882 + 783SOL HW1 2592 0.804 2.669 2.881 0.7752 -0.1430 -0.3025 + 783SOL HW2 2593 0.740 2.792 2.943 0.7655 -0.5982 0.5883 + 784SOL OW 2594 1.666 1.946 2.543 -0.0554 -0.1365 -0.4142 + 784SOL HW1 2595 1.650 1.854 2.562 1.4975 -0.7548 -1.8652 + 784SOL HW2 2596 1.582 1.979 2.513 -1.2247 -0.4367 2.3971 + 785SOL OW 2597 2.423 4.433 4.003 0.0944 -0.4064 -0.3766 + 785SOL HW1 2598 2.471 4.492 4.061 -0.3678 -0.9479 0.5831 + 785SOL HW2 2599 2.480 4.357 3.994 1.0716 0.5369 -2.3166 + 786SOL OW 2600 0.746 4.221 4.294 0.1341 -0.0299 0.1415 + 786SOL HW1 2601 0.782 4.308 4.275 -1.7871 1.1928 1.8851 + 786SOL HW2 2602 0.779 4.199 4.381 -0.5278 -0.4170 0.2994 + 787SOL OW 2603 0.878 2.608 1.677 0.1607 -0.3766 -0.2763 + 787SOL HW1 2604 0.860 2.616 1.771 -0.0818 0.0187 -0.3551 + 787SOL HW2 2605 0.806 2.554 1.643 0.5347 -0.9610 -0.1454 + 788SOL OW 2606 4.569 3.131 2.613 0.5341 0.5022 -0.3511 + 788SOL HW1 2607 4.529 3.058 2.564 -0.7169 0.5540 0.5872 + 788SOL HW2 2608 4.615 3.089 2.685 -0.6774 0.6626 0.5314 + 789SOL OW 2609 0.941 2.649 2.702 -0.1733 0.1249 -0.1792 + 789SOL HW1 2610 0.934 2.653 2.606 -0.1356 -0.7183 -0.2272 + 789SOL HW2 2611 0.967 2.558 2.719 0.5338 0.4748 0.5902 + 790SOL OW 2612 1.319 3.025 3.072 -0.0066 0.0300 -0.2306 + 790SOL HW1 2613 1.326 2.951 3.013 2.1743 -0.2017 0.2984 + 790SOL HW2 2614 1.356 3.098 3.023 -0.5560 0.4113 -0.0899 + 791SOL OW 2615 1.964 2.859 3.768 -0.3537 0.3306 -0.0566 + 791SOL HW1 2616 1.959 2.951 3.795 0.1659 0.1446 0.6876 + 791SOL HW2 2617 2.005 2.862 3.682 2.9949 0.5872 1.4427 + 792SOL OW 2618 1.277 2.799 1.131 -0.2898 -0.0652 -0.2044 + 792SOL HW1 2619 1.318 2.822 1.047 1.3439 -0.1085 0.5631 + 792SOL HW2 2620 1.293 2.705 1.140 -0.6247 -0.0951 0.0673 + 793SOL OW 2621 1.170 2.665 3.894 -0.2981 0.0980 -0.3599 + 793SOL HW1 2622 1.182 2.759 3.902 0.6347 -0.1485 1.5086 + 793SOL HW2 2623 1.076 2.653 3.885 -0.5915 1.1322 1.1147 + 794SOL OW 2624 1.412 3.363 3.143 -0.2735 0.0147 -0.1813 + 794SOL HW1 2625 1.360 3.348 3.222 -0.1404 -3.1844 -0.6425 + 794SOL HW2 2626 1.503 3.357 3.172 -0.1482 2.5163 0.0535 + 795SOL OW 2627 4.229 3.714 1.787 -0.7013 -0.1324 -0.3997 + 795SOL HW1 2628 4.295 3.721 1.718 -0.1752 -3.1279 -0.2800 + 795SOL HW2 2629 4.271 3.751 1.865 0.2425 -0.5353 -0.7128 + 796SOL OW 2630 1.752 3.542 2.623 -0.1283 -0.2712 0.3395 + 796SOL HW1 2631 1.678 3.497 2.582 0.2628 -1.4433 0.8942 + 796SOL HW2 2632 1.830 3.502 2.584 0.2323 -0.2399 1.0112 + 797SOL OW 2633 4.052 2.397 3.335 -0.6186 -0.0139 -0.4057 + 797SOL HW1 2634 4.089 2.485 3.341 1.4380 -0.9773 2.6946 + 797SOL HW2 2635 3.997 2.390 3.413 1.0637 -2.2266 0.6158 + 798SOL OW 2636 4.512 1.316 2.543 0.6335 0.0103 -0.3867 + 798SOL HW1 2637 4.443 1.276 2.491 0.1475 -0.0183 0.2787 + 798SOL HW2 2638 4.517 1.262 2.622 0.6430 0.6749 0.0743 + 799SOL OW 2639 1.931 3.089 2.791 0.2821 -0.0428 0.2673 + 799SOL HW1 2640 1.934 3.005 2.837 0.3598 -0.1081 0.1421 + 799SOL HW2 2641 1.976 3.150 2.850 -2.7995 0.6956 2.0117 + 800SOL OW 2642 4.174 2.619 3.514 0.0939 0.0671 -0.0011 + 800SOL HW1 2643 4.242 2.635 3.579 0.7542 -0.5868 -0.5240 + 800SOL HW2 2644 4.139 2.706 3.495 -0.7261 0.1723 1.8797 + 801SOL OW 2645 1.128 3.422 1.743 0.1350 0.2404 0.2874 + 801SOL HW1 2646 1.146 3.511 1.713 1.7048 -0.3946 -0.7745 + 801SOL HW2 2647 1.169 3.417 1.829 -0.6134 0.7788 0.6716 + 802SOL OW 2648 4.198 2.058 2.996 -0.0905 0.1316 -0.2228 + 802SOL HW1 2649 4.140 2.132 3.015 -1.6383 -1.7614 2.7249 + 802SOL HW2 2650 4.274 2.072 3.054 0.8674 0.7559 -1.5827 + 803SOL OW 2651 2.260 4.224 1.715 -0.0927 0.8993 -0.1737 + 803SOL HW1 2652 2.238 4.155 1.777 2.0250 0.4739 0.1406 + 803SOL HW2 2653 2.180 4.275 1.706 -0.9481 -0.1201 1.5071 + 804SOL OW 2654 0.904 4.443 3.065 -0.1181 -0.4127 -0.0513 + 804SOL HW1 2655 0.989 4.486 3.060 -0.8169 1.0402 0.1313 + 804SOL HW2 2656 0.923 4.349 3.063 1.5681 -0.1127 1.3630 + 805SOL OW 2657 4.152 0.796 3.219 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1.4825 1.0611 + 1179SOL HW2 3781 0.546 3.717 3.285 0.8325 -2.2201 -0.8661 + 1180SOL OW 3782 1.376 0.008 3.917 -0.0787 0.0187 0.0865 + 1180SOL HW1 3783 1.432 0.073 3.875 -1.7557 1.3653 -0.0892 + 1180SOL HW2 3784 1.408 0.004 4.007 0.3301 0.7302 -0.0226 + 1181SOL OW 3785 0.346 3.881 2.206 -0.3574 -0.5454 -0.3095 + 1181SOL HW1 3786 0.308 3.811 2.152 1.3536 -2.2527 0.6364 + 1181SOL HW2 3787 0.429 3.844 2.237 -0.2120 1.3060 1.5578 + 1182SOL OW 3788 1.713 4.064 0.744 0.0981 0.8804 -0.0043 + 1182SOL HW1 3789 1.682 3.987 0.696 0.5190 0.5575 0.2382 + 1182SOL HW2 3790 1.801 4.080 0.710 0.4126 0.6276 0.6874 + 1183SOL OW 3791 4.170 0.092 2.862 0.1732 -0.4459 0.3798 + 1183SOL HW1 3792 4.109 0.090 2.936 -0.8797 -0.4026 -0.4695 + 1183SOL HW2 3793 4.256 0.083 2.902 -0.3194 0.3983 1.6823 + 1184SOL OW 3794 0.439 0.510 2.599 0.2470 -0.0922 0.5776 + 1184SOL HW1 3795 0.533 0.491 2.602 -0.0107 -1.3216 1.1569 + 1184SOL HW2 3796 0.399 0.427 2.574 -0.7111 0.3284 0.7158 + 1185SOL OW 3797 1.603 3.745 2.244 0.3526 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1213SOL HW1 3882 1.439 3.560 3.623 1.4543 0.8395 -0.6892 + 1213SOL HW2 3883 1.455 3.611 3.481 -1.1092 0.2311 -1.2139 + 1214SOL OW 3884 0.442 3.124 3.322 -0.1146 -0.3072 0.0702 + 1214SOL HW1 3885 0.385 3.053 3.293 -0.1007 -0.5391 0.6201 + 1214SOL HW2 3886 0.530 3.098 3.292 -0.2370 -0.1187 -0.4638 + 1215SOL OW 3887 1.030 4.118 2.826 0.5204 -0.1184 -0.3004 + 1215SOL HW1 3888 1.120 4.110 2.794 0.9842 1.5408 0.5376 + 1215SOL HW2 3889 1.036 4.094 2.919 -0.1571 -1.3397 -0.5682 + 1216SOL OW 3890 0.583 3.622 2.798 0.8880 0.6627 0.6364 + 1216SOL HW1 3891 0.580 3.629 2.703 -0.7624 0.4621 0.6527 + 1216SOL HW2 3892 0.523 3.689 2.830 0.0148 -0.4633 1.4529 + 1217SOL OW 3893 2.611 0.171 1.001 0.1473 -0.1529 0.4949 + 1217SOL HW1 3894 2.531 0.119 1.011 0.1263 0.0382 1.4643 + 1217SOL HW2 3895 2.622 0.212 1.087 0.4496 1.0239 -0.1076 + 1218SOL OW 3896 0.397 3.905 3.203 -0.1377 -0.0106 -0.2373 + 1218SOL HW1 3897 0.437 3.892 3.117 -1.1762 0.6057 -0.8258 + 1218SOL HW2 3898 0.445 3.978 3.241 -2.8575 2.9986 -2.3475 + 1219SOL OW 3899 1.684 3.539 1.950 0.3933 -0.2735 -0.1051 + 1219SOL HW1 3900 1.721 3.481 1.883 0.0416 0.4209 -0.9143 + 1219SOL HW2 3901 1.672 3.622 1.905 0.2034 0.2215 0.8482 + 1220SOL OW 3902 4.325 3.763 1.381 0.4942 -0.1662 0.8217 + 1220SOL HW1 3903 4.362 3.771 1.469 0.7595 -0.7525 0.7671 + 1220SOL HW2 3904 4.283 3.847 1.365 0.4677 -0.0470 1.4985 + 1221SOL OW 3905 0.764 4.228 2.085 -0.0303 -0.0006 0.6202 + 1221SOL HW1 3906 0.799 4.278 2.158 1.5791 0.1209 -0.2212 + 1221SOL HW2 3907 0.680 4.195 2.117 -0.7209 2.4944 1.4919 + 1222SOL OW 3908 4.196 3.421 1.918 -0.0691 -0.6049 -0.2010 + 1222SOL HW1 3909 4.182 3.358 1.988 -1.3078 0.0777 0.1864 + 1222SOL HW2 3910 4.262 3.482 1.953 -1.8588 0.6873 1.0458 + 1223SOL OW 3911 0.431 0.431 0.077 0.0649 0.8330 0.4102 + 1223SOL HW1 3912 0.497 0.402 0.140 0.6962 1.2820 -0.0359 + 1223SOL HW2 3913 0.444 0.525 0.071 -0.9780 1.0018 0.7153 + 1224SOL OW 3914 0.439 0.181 1.752 0.0885 -0.2875 -0.7965 + 1224SOL HW1 3915 0.484 0.262 1.775 -1.2081 0.0855 0.5171 + 1224SOL HW2 3916 0.407 0.195 1.663 -0.6083 0.8659 -0.3675 + 1225SOL OW 3917 1.264 4.236 3.922 -0.3844 0.5188 -0.7637 + 1225SOL HW1 3918 1.226 4.174 3.859 0.6723 -0.7885 -0.1262 + 1225SOL HW2 3919 1.233 4.205 4.007 -0.5352 1.3708 -0.5054 + 1226SOL OW 3920 1.212 3.440 2.203 -0.3061 0.3453 0.5797 + 1226SOL HW1 3921 1.186 3.501 2.134 -0.0044 2.6463 2.3993 + 1226SOL HW2 3922 1.306 3.427 2.190 -0.1507 1.1719 0.8209 + 1227SOL OW 3923 0.047 3.227 2.926 0.5938 0.5972 0.2283 + 1227SOL HW1 3924 0.021 3.173 3.001 0.3452 0.0031 -0.2870 + 1227SOL HW2 3925 0.085 3.165 2.864 0.2313 0.9996 -0.3965 + 1228SOL OW 3926 2.388 4.425 3.197 -0.2986 -0.1030 0.0860 + 1228SOL HW1 3927 2.381 4.334 3.170 0.8812 -0.3064 0.4737 + 1228SOL HW2 3928 2.382 4.475 3.115 0.8330 -0.6124 -0.3110 + 1229SOL OW 3929 2.827 2.806 3.070 -0.3711 0.3078 -0.6969 + 1229SOL HW1 3930 2.819 2.902 3.076 0.9913 0.4133 -0.4749 + 1229SOL HW2 3931 2.840 2.778 3.161 1.7298 0.1534 -1.0347 + 1230SOL OW 3932 3.786 1.627 2.478 0.1106 -0.7382 0.6476 + 1230SOL HW1 3933 3.758 1.687 2.409 -0.7290 -1.0123 0.7421 + 1230SOL HW2 3934 3.778 1.540 2.440 1.1254 -0.8055 0.5813 + 1231SOL OW 3935 1.799 3.879 4.216 0.1611 0.0525 -0.4355 + 1231SOL HW1 3936 1.790 3.783 4.216 1.9774 -0.1372 -0.3272 + 1231SOL HW2 3937 1.874 3.895 4.274 0.1349 1.5139 -0.8130 + 1232SOL OW 3938 0.049 3.810 3.211 -0.0783 0.3865 -0.0081 + 1232SOL HW1 3939 0.114 3.880 3.204 -0.6579 1.1710 2.1495 + 1232SOL HW2 3940 -0.035 3.855 3.201 -0.4312 -0.0730 0.8610 + 1233SOL OW 3941 4.532 4.160 2.845 0.0984 0.4436 0.3330 + 1233SOL HW1 3942 4.523 4.137 2.752 0.6396 0.2675 0.3261 + 1233SOL HW2 3943 4.457 4.118 2.887 1.1682 -1.4940 0.3508 + 1234SOL OW 3944 0.274 0.315 2.334 -0.4076 0.2135 -0.2118 + 1234SOL HW1 3945 0.261 0.409 2.324 0.8834 0.8224 2.9701 + 1234SOL HW2 3946 0.203 0.287 2.391 0.1585 -0.4120 0.1924 + 1235SOL OW 3947 0.635 4.037 2.567 -0.3402 0.5196 0.0631 + 1235SOL HW1 3948 0.584 4.067 2.642 -0.3928 -0.8803 0.6009 + 1235SOL HW2 3949 0.714 4.000 2.606 -0.3355 -0.1480 -0.5821 + 1236SOL OW 3950 0.866 3.717 2.334 -0.3685 0.1905 -0.2659 + 1236SOL HW1 3951 0.953 3.696 2.367 -0.4180 1.3507 0.6479 + 1236SOL HW2 3952 0.847 3.804 2.371 -2.0393 -0.1927 -0.1941 + 1237SOL OW 3953 0.247 0.292 4.512 0.3769 0.1430 -0.0804 + 1237SOL HW1 3954 0.241 0.197 4.522 0.2725 0.1488 -0.0926 + 1237SOL HW2 3955 0.305 0.321 4.583 -0.3486 0.1846 0.4981 + 1238SOL OW 3956 0.027 3.719 0.477 -0.6191 0.6508 -0.2218 + 1238SOL HW1 3957 0.044 3.725 0.571 -0.6505 -0.8269 -0.1033 + 1238SOL HW2 3958 -0.019 3.636 0.467 0.8099 0.0082 -1.7282 + 1239SOL OW 3959 1.814 0.378 3.909 0.1679 -0.2078 -0.4680 + 1239SOL HW1 3960 1.909 0.387 3.905 0.1703 -0.2993 -0.6284 + 1239SOL HW2 3961 1.784 0.399 3.821 0.0320 -0.0916 -0.3929 + 1240SOL OW 3962 2.185 4.314 3.874 -0.3700 0.1175 -0.0731 + 1240SOL HW1 3963 2.202 4.267 3.792 1.8325 1.6505 -0.5650 + 1240SOL HW2 3964 2.244 4.273 3.937 -2.1810 -1.1652 0.8048 + 1241SOL OW 3965 1.296 0.608 4.147 0.1647 -0.3781 0.5506 + 1241SOL HW1 3966 1.348 0.613 4.067 -1.1882 0.2435 -0.3034 + 1241SOL HW2 3967 1.245 0.689 4.148 0.1685 -0.3728 2.0532 + 1242SOL OW 3968 1.435 0.028 3.424 -0.7961 -0.3110 0.3547 + 1242SOL HW1 3969 1.436 -0.063 3.394 0.5242 0.2346 -1.2982 + 1242SOL HW2 3970 1.361 0.068 3.377 -1.1433 -0.4214 0.7987 + 1243SOL OW 3971 1.210 4.538 0.370 0.1078 -0.0438 0.6044 + 1243SOL HW1 3972 1.203 4.505 0.460 -1.5379 -1.4262 -0.0152 + 1243SOL HW2 3973 1.257 4.621 0.379 1.3737 -0.9366 2.5627 + 1244SOL OW 3974 2.554 0.176 4.371 -0.2187 -0.9147 -0.2703 + 1244SOL HW1 3975 2.531 0.226 4.449 -0.8835 -1.2147 -0.2739 + 1244SOL HW2 3976 2.650 0.179 4.368 -0.2233 -0.2644 0.1346 + 1245SOL OW 3977 4.338 0.064 0.785 -0.1583 -0.7448 -0.1223 + 1245SOL HW1 3978 4.306 0.112 0.708 -1.4593 0.8331 1.3650 + 1245SOL HW2 3979 4.416 0.113 0.812 -1.6225 0.7244 1.5385 + 1246SOL OW 3980 2.252 3.817 0.619 0.7584 0.1540 1.2510 + 1246SOL HW1 3981 2.252 3.733 0.665 0.0645 0.1095 1.1758 + 1246SOL HW2 3982 2.229 3.881 0.686 -2.9197 -0.2233 0.4474 + 1247SOL OW 3983 0.156 4.167 3.999 0.1531 0.2458 0.1004 + 1247SOL HW1 3984 0.065 4.193 4.012 0.3249 0.4473 0.8775 + 1247SOL HW2 3985 0.205 4.215 4.065 0.6796 -0.8000 0.4749 + 1248SOL OW 3986 0.607 0.803 4.331 -0.3115 0.3340 -0.2391 + 1248SOL HW1 3987 0.536 0.741 4.313 0.4058 -0.7086 0.3941 + 1248SOL HW2 3988 0.563 0.883 4.359 -1.2834 0.4367 -2.0375 + 1249SOL OW 3989 3.492 3.176 4.352 -0.2409 0.0448 -0.3575 + 1249SOL HW1 3990 3.587 3.188 4.356 -0.3201 0.4035 0.5497 + 1249SOL HW2 3991 3.481 3.083 4.333 0.3166 0.6272 -3.9344 + 1250SOL OW 3992 1.621 3.005 0.005 0.0393 0.4528 -0.2494 + 1250SOL HW1 3993 1.630 2.933 -0.057 -0.0536 0.4376 -0.2445 + 1250SOL HW2 3994 1.553 2.976 0.067 1.3838 -0.2920 0.9172 + 1251SOL OW 3995 1.689 0.730 3.870 0.8203 0.4094 0.0474 + 1251SOL HW1 3996 1.721 0.697 3.786 -1.4834 -1.3489 -0.1743 + 1251SOL HW2 3997 1.654 0.817 3.850 -0.7299 -0.4397 -1.0712 + 1252SOL OW 3998 4.498 3.176 3.439 -0.4765 -0.5190 0.2768 + 1252SOL HW1 3999 4.560 3.187 3.367 -0.6831 -0.4899 0.1040 + 1252SOL HW2 4000 4.441 3.252 3.434 -1.5293 -1.3461 -0.5559 + 1253SOL OW 4001 0.283 4.255 3.051 0.3020 -0.3901 -0.5050 + 1253SOL HW1 4002 0.369 4.245 3.011 0.1423 0.3466 -1.0373 + 1253SOL HW2 4003 0.264 4.348 3.045 -1.1394 -0.7453 -1.6537 + 1254SOL OW 4004 0.400 4.038 0.846 0.6715 0.3905 0.1525 + 1254SOL HW1 4005 0.480 3.989 0.865 0.2731 0.2369 1.4777 + 1254SOL HW2 4006 0.383 4.089 0.926 -2.8356 -2.7467 1.5340 + 1255SOL OW 4007 0.294 1.012 0.877 0.0716 -0.5946 -0.3430 + 1255SOL HW1 4008 0.314 1.023 0.784 -0.8473 0.4959 -0.4251 + 1255SOL HW2 4009 0.378 1.023 0.922 0.6008 -1.6157 -1.0739 + 1256SOL OW 4010 1.268 0.235 0.496 -0.5327 0.6300 0.2157 + 1256SOL HW1 4011 1.187 0.234 0.547 -0.3217 2.7751 0.6318 + 1256SOL HW2 4012 1.247 0.288 0.419 -0.9489 -2.8270 -2.1764 + 1257SOL OW 4013 1.172 3.811 0.225 -0.1359 -0.1953 0.5910 + 1257SOL HW1 4014 1.242 3.758 0.263 -0.0877 0.9964 2.2039 + 1257SOL HW2 4015 1.203 3.831 0.136 1.7098 0.5357 1.3644 + 1258SOL OW 4016 0.642 0.225 4.556 0.1325 0.3445 -0.1199 + 1258SOL HW1 4017 0.696 0.224 4.634 -1.8409 -1.2972 1.2844 + 1258SOL HW2 4018 0.662 0.143 4.511 0.5824 0.8582 -0.8719 + 1259SOL OW 4019 0.418 3.484 0.424 0.4799 -0.3540 0.4459 + 1259SOL HW1 4020 0.428 3.392 0.449 0.0804 -0.4780 0.1550 + 1259SOL HW2 4021 0.496 3.503 0.372 -0.0692 -0.8986 -0.5826 + 1260SOL OW 4022 1.163 3.318 4.506 -0.2130 -0.5864 -0.2361 + 1260SOL HW1 4023 1.070 3.324 4.482 -0.7577 -3.0868 1.0572 + 1260SOL HW2 4024 1.197 3.249 4.450 0.6833 -0.2292 -0.1313 + 1261SOL OW 4025 1.540 0.972 3.784 0.4744 -0.1696 -0.1566 + 1261SOL HW1 4026 1.465 0.995 3.838 0.4163 0.0053 -0.3089 + 1261SOL HW2 4027 1.600 1.046 3.791 -0.0073 0.3303 -1.1706 + 1262SOL OW 4028 2.126 3.638 4.292 -0.4467 0.2691 -0.1158 + 1262SOL HW1 4029 2.212 3.626 4.333 0.3717 1.1920 -1.5314 + 1262SOL HW2 4030 2.067 3.652 4.366 0.3914 -1.5777 0.9483 + 1263SOL OW 4031 4.409 2.865 3.235 -0.9210 0.0999 -0.2720 + 1263SOL HW1 4032 4.500 2.884 3.213 -0.1686 -0.5368 2.1471 + 1263SOL HW2 4033 4.389 2.785 3.186 -0.0948 0.1209 -0.6478 + 1264SOL OW 4034 0.684 4.457 3.767 -0.2760 -0.5941 -0.3854 + 1264SOL HW1 4035 0.624 4.386 3.744 -2.1453 0.0031 2.3696 + 1264SOL HW2 4036 0.678 4.519 3.694 -2.7526 -0.7213 -0.3251 + 1265SOL OW 4037 0.281 3.831 3.444 -0.0232 -1.0209 0.1578 + 1265SOL HW1 4038 0.325 3.841 3.360 0.0357 2.7198 0.5215 + 1265SOL HW2 4039 0.206 3.891 3.438 0.2938 -0.2729 2.9177 + 1266SOL OW 4040 1.332 4.058 4.553 -0.0111 -0.1003 -0.1891 + 1266SOL HW1 4041 1.359 4.090 4.639 0.7183 -0.0056 -0.4503 + 1266SOL HW2 4042 1.403 4.001 4.525 -0.5656 -0.6712 -0.4330 + 1267SOL OW 4043 1.912 4.476 2.240 0.3961 0.1823 -0.3675 + 1267SOL HW1 4044 1.955 4.529 2.173 1.2782 -1.9357 -1.5569 + 1267SOL HW2 4045 1.897 4.391 2.197 0.3702 -1.0006 1.8931 + 1268SOL OW 4046 4.175 2.765 2.911 0.3731 0.3987 -0.2990 + 1268SOL HW1 4047 4.083 2.790 2.920 0.6130 1.3896 -0.5187 + 1268SOL HW2 4048 4.172 2.671 2.895 -0.4681 -0.0097 2.0231 + 1269SOL OW 4049 2.132 4.545 4.518 0.1182 0.1956 -0.8855 + 1269SOL HW1 4050 2.042 4.577 4.510 -0.0897 0.5328 2.1797 + 1269SOL HW2 4051 2.182 4.622 4.545 0.4898 -0.8851 1.7079 + 1270SOL OW 4052 0.822 0.064 3.957 -0.0206 0.6666 0.3463 + 1270SOL HW1 4053 0.773 0.002 3.902 0.4900 1.1900 -0.7021 + 1270SOL HW2 4054 0.849 0.133 3.897 -1.9036 2.7232 1.7869 + 1271SOL OW 4055 4.316 2.604 0.021 -0.1427 0.2439 -0.5971 + 1271SOL HW1 4056 4.317 2.529 0.080 -0.0738 -0.6504 -1.7182 + 1271SOL HW2 4057 4.365 2.575 -0.055 -0.2156 1.3945 -1.0968 + 1272SOL OW 4058 0.324 0.655 3.929 0.2568 0.1380 0.9256 + 1272SOL HW1 4059 0.331 0.733 3.872 0.8564 0.9779 2.1321 + 1272SOL HW2 4060 0.330 0.581 3.868 -1.3955 1.0158 -0.3699 + 1273SOL OW 4061 2.959 3.583 0.197 -0.2798 -0.2283 0.1990 + 1273SOL HW1 4062 3.049 3.615 0.189 -0.6806 0.6567 -1.0126 + 1273SOL HW2 4063 2.930 3.615 0.282 0.1821 0.4805 0.0974 + 1274SOL OW 4064 1.090 3.983 3.387 -0.1481 0.0642 0.0266 + 1274SOL HW1 4065 1.042 3.921 3.332 -0.4894 -0.2265 0.6544 + 1274SOL HW2 4066 1.022 4.028 3.436 0.3300 -1.9669 2.6460 + 1275SOL OW 4067 2.431 4.233 4.243 -0.1955 0.4011 -0.3379 + 1275SOL HW1 4068 2.415 4.320 4.279 -1.4908 -0.3332 0.8887 + 1275SOL HW2 4069 2.352 4.213 4.192 0.7143 0.5372 -1.8374 + 1276SOL OW 4070 4.175 3.313 4.273 -0.2224 -0.6031 0.1491 + 1276SOL HW1 4071 4.181 3.266 4.356 0.7654 2.5626 1.9359 + 1276SOL HW2 4072 4.266 3.334 4.250 -0.5817 -0.3546 -1.1161 + 1277SOL OW 4073 1.189 4.423 3.711 -0.0558 -0.1553 -0.4903 + 1277SOL HW1 4074 1.253 4.488 3.737 1.9971 -1.7387 -1.4952 + 1277SOL HW2 4075 1.191 4.358 3.782 -0.3938 -0.3202 -0.6295 + 1278SOL OW 4076 0.359 4.464 2.273 0.1549 0.6045 0.1966 + 1278SOL HW1 4077 0.360 4.450 2.178 0.7053 4.6045 -0.4588 + 1278SOL HW2 4078 0.429 4.408 2.306 2.2796 1.7311 -2.2000 + 1279SOL OW 4079 0.522 0.085 2.390 0.4239 -0.7763 -0.2540 + 1279SOL HW1 4080 0.520 0.092 2.485 -1.9115 0.2517 -0.3263 + 1279SOL HW2 4081 0.443 0.036 2.368 0.1260 0.3361 -1.7435 + 1280SOL OW 4082 1.529 3.648 4.088 0.4096 -0.7548 0.1071 + 1280SOL HW1 4083 1.521 3.579 4.154 -0.6595 -1.2690 -0.5439 + 1280SOL HW2 4084 1.438 3.670 4.065 0.7470 0.3147 -0.2696 + 1281SOL OW 4085 1.635 4.095 4.181 0.0630 -0.2557 0.1739 + 1281SOL HW1 4086 1.620 4.089 4.087 -1.7852 -0.8667 0.4832 + 1281SOL HW2 4087 1.674 4.011 4.204 -1.7253 -1.0735 0.3179 + 1282SOL OW 4088 2.989 3.918 4.240 -0.1393 -0.1829 0.3459 + 1282SOL HW1 4089 2.925 3.942 4.173 1.9436 -0.0586 -1.6698 + 1282SOL HW2 4090 2.954 3.956 4.321 -3.1973 -1.1792 -0.4447 + 1283SOL OW 4091 1.466 3.508 3.824 0.3133 -0.4043 0.3399 + 1283SOL HW1 4092 1.466 3.423 3.867 -1.9245 0.2340 1.7141 + 1283SOL HW2 4093 1.452 3.571 3.896 1.9651 1.1419 -0.6328 + 1284SOL OW 4094 1.496 3.300 3.988 0.4085 -0.1302 0.0451 + 1284SOL HW1 4095 1.455 3.297 4.074 0.3451 -0.0786 0.0166 + 1284SOL HW2 4096 1.590 3.310 4.006 0.5315 -1.3313 0.1281 + 1285SOL OW 4097 1.172 2.344 0.883 -0.4537 0.3180 -0.0385 + 1285SOL HW1 4098 1.123 2.365 0.962 -1.6389 -0.4371 -0.5764 + 1285SOL HW2 4099 1.259 2.318 0.915 -0.7756 0.4690 0.9701 + 1286SOL OW 4100 2.006 0.441 2.184 0.0380 -0.2056 -0.3905 + 1286SOL HW1 4101 2.070 0.376 2.212 0.7040 1.0600 1.1241 + 1286SOL HW2 4102 1.922 0.406 2.212 0.1645 -1.3084 -1.3199 + 1287SOL OW 4103 1.602 0.487 0.437 0.9615 0.5160 -0.3299 + 1287SOL HW1 4104 1.547 0.462 0.363 -0.4766 -0.5457 1.0738 + 1287SOL HW2 4105 1.659 0.412 0.451 0.1465 0.0846 0.6523 + 1288SOL OW 4106 2.089 1.329 1.889 -0.0969 0.2077 0.6321 + 1288SOL HW1 4107 2.027 1.390 1.850 0.1160 -1.1943 -2.0624 + 1288SOL HW2 4108 2.163 1.384 1.917 -0.5665 1.3746 -0.3585 + 1289SOL OW 4109 1.586 2.023 0.402 0.4511 0.3822 -0.0677 + 1289SOL HW1 4110 1.577 1.953 0.466 -0.0844 -0.1374 -0.6926 + 1289SOL HW2 4111 1.667 2.002 0.355 0.8251 0.7444 0.4168 + 1290SOL OW 4112 2.544 1.832 0.581 -0.0385 0.2742 0.0172 + 1290SOL HW1 4113 2.542 1.895 0.652 -0.7620 -2.3480 2.4458 + 1290SOL HW2 4114 2.617 1.773 0.603 0.8217 0.3841 -2.3330 + 1291SOL OW 4115 3.864 1.314 4.007 -0.5477 0.1417 -0.3350 + 1291SOL HW1 4116 3.790 1.375 4.004 -1.2637 -0.6691 0.7231 + 1291SOL HW2 4117 3.832 1.239 4.056 0.6778 -0.6402 -0.7057 + 1292SOL OW 4118 2.953 0.510 0.323 -0.0880 -0.0790 -0.9287 + 1292SOL HW1 4119 2.913 0.517 0.409 0.3018 1.1327 -0.8448 + 1292SOL HW2 4120 2.970 0.600 0.296 2.9381 -0.5831 -0.8169 + 1293SOL OW 4121 4.153 1.575 0.652 -0.0988 -0.1015 -0.5218 + 1293SOL HW1 4122 4.137 1.495 0.602 -0.8652 -0.8466 0.8738 + 1293SOL HW2 4123 4.218 1.550 0.717 1.4813 1.0643 -1.6130 + 1294SOL OW 4124 1.934 1.564 0.486 -0.2452 0.5131 0.3715 + 1294SOL HW1 4125 1.848 1.522 0.483 0.3626 -0.9031 1.8480 + 1294SOL HW2 4126 1.972 1.547 0.399 -0.3399 -1.3312 0.6657 + 1295SOL OW 4127 2.659 1.018 2.483 0.2018 -0.2558 -0.5267 + 1295SOL HW1 4128 2.722 1.075 2.438 -0.4583 0.5985 -0.3809 + 1295SOL HW2 4129 2.641 1.063 2.566 0.4641 -1.1984 0.0487 + 1296SOL OW 4130 2.608 1.889 1.115 0.1103 -0.4419 0.9351 + 1296SOL HW1 4131 2.615 1.795 1.135 1.3951 -0.1601 1.9588 + 1296SOL HW2 4132 2.535 1.919 1.169 1.1277 -0.4357 2.3376 + 1297SOL OW 4133 2.724 1.238 0.812 -0.6261 0.0388 0.0415 + 1297SOL HW1 4134 2.732 1.199 0.900 -0.5747 0.7811 0.3684 + 1297SOL HW2 4135 2.774 1.319 0.818 -0.3293 -0.0784 -0.7864 + 1298SOL OW 4136 2.892 0.878 1.202 0.0112 -0.1486 -0.4435 + 1298SOL HW1 4137 2.849 0.940 1.259 0.3831 0.7377 -1.1174 + 1298SOL HW2 4138 2.953 0.831 1.259 0.5797 0.9200 -0.1710 + 1299SOL OW 4139 3.956 0.365 0.405 -0.5102 0.2673 -0.0936 + 1299SOL HW1 4140 4.036 0.379 0.457 -3.2269 1.9536 3.9292 + 1299SOL HW2 4141 3.957 0.435 0.340 0.8298 0.8402 0.5221 + 1300SOL OW 4142 3.426 2.849 0.239 -0.9454 -0.1988 -0.2558 + 1300SOL HW1 4143 3.394 2.868 0.151 -0.3648 0.6479 -0.2915 + 1300SOL HW2 4144 3.356 2.878 0.297 -2.2502 -2.7306 -0.5009 + 1301SOL OW 4145 3.875 1.900 2.016 0.1426 -0.0000 -0.3007 + 1301SOL HW1 4146 3.969 1.919 2.008 -0.1717 1.7892 0.0319 + 1301SOL HW2 4147 3.866 1.811 1.982 1.9503 -0.1654 -0.4155 + 1302SOL OW 4148 0.593 0.037 1.351 0.3480 0.0088 -0.3523 + 1302SOL HW1 4149 0.672 0.043 1.405 1.0738 -0.5366 -1.3326 + 1302SOL HW2 4150 0.580 0.125 1.317 1.7896 -0.3626 -1.9203 + 1303SOL OW 4151 2.043 1.123 4.531 0.3241 -0.3660 -0.7173 + 1303SOL HW1 4152 2.024 1.203 4.579 -0.2470 0.2185 -1.8923 + 1303SOL HW2 4153 2.127 1.092 4.566 1.4837 1.7455 -1.5466 + 1304SOL OW 4154 2.854 1.494 2.698 0.4043 0.1808 -0.3333 + 1304SOL HW1 4155 2.893 1.415 2.660 1.4813 0.4891 0.1052 + 1304SOL HW2 4156 2.763 1.493 2.668 1.0643 0.0778 -2.3692 + 1305SOL OW 4157 1.842 1.018 0.709 -0.0075 -0.1048 0.0130 + 1305SOL HW1 4158 1.750 1.035 0.689 0.6419 1.3052 -2.0699 + 1305SOL HW2 4159 1.876 0.976 0.630 1.6101 1.3599 -0.1261 + 1306SOL OW 4160 0.393 4.482 1.523 -0.7498 -0.2508 0.0778 + 1306SOL HW1 4161 0.366 4.513 1.610 -0.6160 0.6959 -0.2137 + 1306SOL HW2 4162 0.458 4.546 1.494 -0.3823 -0.8732 -0.4917 + 1307SOL OW 4163 3.070 2.142 1.072 -0.4104 -0.2126 0.3928 + 1307SOL HW1 4164 3.046 2.051 1.060 -1.4895 0.0992 0.1759 + 1307SOL HW2 4165 3.165 2.140 1.087 -0.0205 -1.1780 -1.9263 + 1308SOL OW 4166 3.224 2.241 0.161 -0.2928 -0.1920 0.8062 + 1308SOL HW1 4167 3.282 2.277 0.228 -0.8377 0.5260 0.9012 + 1308SOL HW2 4168 3.280 2.184 0.108 0.7841 1.4846 0.1164 + 1309SOL OW 4169 2.056 2.437 0.232 0.6517 0.4506 0.7053 + 1309SOL HW1 4170 2.132 2.496 0.241 0.7411 0.4386 -0.0016 + 1309SOL HW2 4171 2.090 2.351 0.258 0.7486 0.5428 0.8870 + 1310SOL OW 4172 3.555 1.321 4.496 0.2205 -0.0174 -0.2751 + 1310SOL HW1 4173 3.484 1.363 4.448 -0.5927 -0.0185 0.9164 + 1310SOL HW2 4174 3.566 1.236 4.454 0.7862 0.7175 -1.6560 + 1311SOL OW 4175 0.363 0.574 1.281 0.2691 -0.0901 -0.5102 + 1311SOL HW1 4176 0.388 0.662 1.309 2.1791 -0.3499 -1.3184 + 1311SOL HW2 4177 0.275 0.561 1.316 0.3518 1.7788 0.4103 + 1312SOL OW 4178 2.817 1.698 1.475 0.0012 -0.7371 0.0985 + 1312SOL HW1 4179 2.825 1.645 1.554 -2.4874 0.4763 1.2118 + 1312SOL HW2 4180 2.723 1.705 1.460 0.4164 -0.3512 -2.5896 + 1313SOL OW 4181 2.857 1.741 0.381 -0.2313 -0.1169 0.0199 + 1313SOL HW1 4182 2.919 1.795 0.332 0.2814 -0.8755 -0.1715 + 1313SOL HW2 4183 2.771 1.775 0.357 -0.0856 -1.7012 -2.8896 + 1314SOL OW 4184 3.037 1.501 1.366 -0.2336 0.0558 0.5544 + 1314SOL HW1 4185 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OW 4472 2.160 1.885 1.014 0.2338 0.6982 -0.4932 + 1410SOL HW1 4473 2.186 1.802 1.053 -1.0506 0.9202 0.9176 + 1410SOL HW2 4474 2.064 1.880 1.008 0.3311 1.0172 -2.8794 + 1411SOL OW 4475 4.336 4.570 0.270 -0.4727 0.0954 0.2173 + 1411SOL HW1 4476 4.348 4.576 0.175 -0.3765 -0.3011 0.2015 + 1411SOL HW2 4477 4.421 4.539 0.302 -0.4749 0.3224 0.4426 + 1412SOL OW 4478 4.111 3.963 4.164 -0.1189 0.6911 -0.6850 + 1412SOL HW1 4479 4.144 3.958 4.254 0.1175 1.5545 -0.7235 + 1412SOL HW2 4480 4.118 3.873 4.131 -2.4603 -0.1451 0.9545 + 1413SOL OW 4481 2.458 2.834 0.449 -0.0775 0.5920 -0.1053 + 1413SOL HW1 4482 2.363 2.835 0.460 -0.1812 1.3346 -1.0035 + 1413SOL HW2 4483 2.492 2.811 0.535 -1.1126 -0.6794 -0.0261 + 1414SOL OW 4484 1.959 0.819 1.106 0.1963 -0.0061 -0.4633 + 1414SOL HW1 4485 2.024 0.886 1.128 -1.5549 1.9521 -1.1558 + 1414SOL HW2 4486 1.907 0.809 1.186 0.1227 -0.1575 -0.5298 + 1415SOL OW 4487 2.752 1.143 1.079 0.0844 -0.2272 -0.0557 + 1415SOL HW1 4488 2.831 1.194 1.097 -0.3283 0.2179 0.5058 + 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4.237 0.435 -0.4414 -0.1508 -0.3731 + 1438SOL HW1 4557 3.193 4.254 0.408 -0.9540 0.3421 1.5288 + 1438SOL HW2 4558 3.317 4.323 0.462 0.7431 -0.2619 -1.4792 + 1439SOL OW 4559 2.574 2.514 1.796 -0.2454 0.0357 0.0247 + 1439SOL HW1 4560 2.511 2.450 1.829 -1.6201 1.3435 -0.0006 + 1439SOL HW2 4561 2.567 2.508 1.701 -0.4928 0.3331 0.0237 + 1440SOL OW 4562 3.422 2.974 1.922 0.5221 -0.4838 0.2071 + 1440SOL HW1 4563 3.414 2.923 2.003 -2.5412 1.8548 1.4934 + 1440SOL HW2 4564 3.436 2.909 1.854 1.8782 -2.6154 2.4235 + 1441SOL OW 4565 3.330 1.643 1.732 -0.7378 1.1358 -0.2895 + 1441SOL HW1 4566 3.286 1.600 1.806 -1.3053 0.9610 -0.7275 + 1441SOL HW2 4567 3.284 1.726 1.722 1.2657 2.5266 1.4739 + 1442SOL OW 4568 2.661 2.322 0.179 -0.7416 -0.8490 0.0092 + 1442SOL HW1 4569 2.732 2.303 0.241 -0.4788 1.3159 0.3976 + 1442SOL HW2 4570 2.610 2.391 0.221 -1.3027 -0.2317 -1.6433 + 1443SOL OW 4571 3.753 2.251 2.479 0.0979 -0.1739 0.3274 + 1443SOL HW1 4572 3.771 2.216 2.391 0.7652 -0.3984 0.5528 + 1443SOL HW2 4573 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4590 2.811 2.138 4.418 0.5205 -0.0448 -0.2161 + 1449SOL HW2 4591 2.660 2.145 4.416 0.6313 2.7881 -0.6171 + 1450SOL OW 4592 4.062 0.457 1.622 0.2145 0.4236 0.1432 + 1450SOL HW1 4593 4.065 0.423 1.533 -2.3879 0.8723 -0.1287 + 1450SOL HW2 4594 4.047 0.551 1.611 0.7161 0.6186 1.0569 + 1451SOL OW 4595 3.652 2.056 1.902 0.6135 0.0086 0.4290 + 1451SOL HW1 4596 3.578 2.073 1.960 -0.8767 0.4620 -1.5684 + 1451SOL HW2 4597 3.700 1.985 1.945 -1.5906 -1.0615 1.2037 + 1452SOL OW 4598 2.205 2.227 4.452 -0.2104 -0.0043 -0.1810 + 1452SOL HW1 4599 2.239 2.304 4.496 1.8168 -1.3140 0.6311 + 1452SOL HW2 4600 2.112 2.225 4.476 -0.3847 2.3691 -0.5581 + 1453SOL OW 4601 3.009 0.508 0.879 0.0718 0.1011 -0.4194 + 1453SOL HW1 4602 2.928 0.458 0.866 -0.2773 0.4556 0.3545 + 1453SOL HW2 4603 2.991 0.594 0.840 0.5327 -0.2315 -1.3926 + 1454SOL OW 4604 2.616 1.919 4.207 0.6115 0.4209 -0.5769 + 1454SOL HW1 4605 2.654 1.980 4.270 0.5994 0.0895 -0.2538 + 1454SOL HW2 4606 2.532 1.958 4.183 -0.4117 -0.5762 1.2904 + 1455SOL OW 4607 3.513 4.354 0.885 0.3953 0.5172 -0.5402 + 1455SOL HW1 4608 3.609 4.351 0.887 0.3824 0.7551 1.7406 + 1455SOL HW2 4609 3.486 4.266 0.909 0.0824 1.2901 2.1564 + 1456SOL OW 4610 1.821 1.520 4.477 -0.2686 0.4785 0.3547 + 1456SOL HW1 4611 1.851 1.503 4.388 0.5496 0.0745 0.7026 + 1456SOL HW2 4612 1.746 1.579 4.466 -1.6861 -1.4570 -0.7392 + 1457SOL OW 4613 3.062 2.140 1.391 0.3049 -0.3680 -0.3664 + 1457SOL HW1 4614 3.006 2.076 1.349 -0.4174 1.3402 -2.0762 + 1457SOL HW2 4615 3.092 2.197 1.320 1.7271 0.5920 0.9544 + 1458SOL OW 4616 3.078 3.944 2.474 -0.6962 0.6129 -0.0382 + 1458SOL HW1 4617 3.101 4.025 2.519 1.7597 -0.1434 0.1264 + 1458SOL HW2 4618 2.994 3.963 2.432 -0.6482 2.9049 0.8421 + 1459SOL OW 4619 2.914 0.562 4.368 0.3298 0.0840 0.4524 + 1459SOL HW1 4620 2.923 0.639 4.313 0.1867 0.0466 0.3767 + 1459SOL HW2 4621 2.820 0.555 4.386 0.4689 0.5949 1.4199 + 1460SOL OW 4622 2.624 2.058 1.369 -0.0319 -0.0773 0.1660 + 1460SOL HW1 4623 2.676 1.995 1.318 0.3099 -0.1957 0.6538 + 1460SOL HW2 4624 2.565 2.003 1.420 -0.4761 0.0494 -0.2139 + 1461SOL OW 4625 3.090 1.776 0.235 -0.2267 0.1885 -0.6594 + 1461SOL HW1 4626 3.080 1.825 0.154 2.4934 2.0190 0.0660 + 1461SOL HW2 4627 3.167 1.722 0.222 -0.0167 0.1807 0.5600 + 1462SOL OW 4628 1.850 1.948 0.303 0.2759 -0.0463 -0.1792 + 1462SOL HW1 4629 1.936 1.931 0.263 0.8784 0.8515 0.7172 + 1462SOL HW2 4630 1.795 1.877 0.271 0.6544 0.8271 -2.9097 + 1463SOL OW 4631 2.594 3.140 1.595 0.0187 0.3244 -0.5646 + 1463SOL HW1 4632 2.671 3.152 1.651 -0.0984 0.0401 -0.3414 + 1463SOL HW2 4633 2.618 3.182 1.513 -0.8800 3.3077 0.6385 + 1464SOL OW 4634 0.831 1.586 1.600 -0.0449 0.1890 0.0875 + 1464SOL HW1 4635 0.751 1.536 1.619 0.0512 0.2673 0.6823 + 1464SOL HW2 4636 0.800 1.661 1.548 -0.6156 1.2478 1.9159 + 1465SOL OW 4637 3.707 1.505 1.304 0.2757 0.3674 -0.1379 + 1465SOL HW1 4638 3.682 1.431 1.359 -0.2611 0.3464 -0.4020 + 1465SOL HW2 4639 3.757 1.563 1.361 1.5971 -0.6988 -0.1909 + 1466SOL OW 4640 3.982 0.085 1.503 -0.8953 0.0598 0.6199 + 1466SOL HW1 4641 3.924 0.120 1.571 -0.8598 0.1436 0.6068 + 1466SOL HW2 4642 4.048 0.035 1.550 -0.8509 0.1465 0.6479 + 1467SOL OW 4643 2.535 1.625 1.163 -0.1648 0.1869 -0.0082 + 1467SOL HW1 4644 2.614 1.571 1.160 1.0066 1.9213 -1.2500 + 1467SOL HW2 4645 2.463 1.564 1.143 1.1800 -0.7973 -1.9549 + 1468SOL OW 4646 3.300 0.498 0.863 -0.3953 0.5557 0.2590 + 1468SOL HW1 4647 3.328 0.552 0.789 -1.3895 -1.0380 -1.3159 + 1468SOL HW2 4648 3.205 0.507 0.866 -0.3130 1.0891 1.7455 + 1469SOL OW 4649 2.891 0.723 0.018 -0.0049 -0.3443 -0.2717 + 1469SOL HW1 4650 2.908 0.664 -0.056 0.6157 -0.9138 0.3291 + 1469SOL HW2 4651 2.796 0.736 0.016 -0.3084 -2.3627 0.3580 + 1470SOL OW 4652 1.869 2.256 0.785 0.2528 -0.5415 0.1175 + 1470SOL HW1 4653 1.867 2.161 0.772 0.7910 -0.7000 1.1177 + 1470SOL HW2 4654 1.779 2.279 0.806 -0.2277 -0.5671 -1.8205 + 1471SOL OW 4655 3.414 3.630 1.816 -0.4828 0.5653 0.0642 + 1471SOL HW1 4656 3.337 3.643 1.761 -1.1318 1.8448 1.2502 + 1471SOL HW2 4657 3.472 3.703 1.793 -0.0680 0.1949 -0.0709 + 1472SOL OW 4658 0.531 1.910 1.337 0.4514 0.1406 -0.2965 + 1472SOL HW1 4659 0.455 1.955 1.375 0.0219 -2.0295 1.5391 + 1472SOL HW2 4660 0.566 1.971 1.273 -1.7945 1.9055 0.1148 + 1473SOL OW 4661 1.065 1.947 0.584 -0.4290 -0.0207 -0.0378 + 1473SOL HW1 4662 1.116 2.023 0.559 1.0708 -0.7197 0.8509 + 1473SOL HW2 4663 1.048 1.958 0.678 1.5090 -1.7212 0.5623 + 1474SOL OW 4664 1.833 0.923 1.394 0.3850 -0.6871 0.2846 + 1474SOL HW1 4665 1.783 0.842 1.380 2.4293 -2.1799 1.2778 + 1474SOL HW2 4666 1.773 0.981 1.440 -1.0191 -1.7425 -0.1787 + 1475SOL OW 4667 2.194 3.014 0.818 0.0132 -0.3375 -0.3698 + 1475SOL HW1 4668 2.183 3.017 0.913 0.2361 -3.5059 -0.1710 + 1475SOL HW2 4669 2.125 2.954 0.788 0.0093 0.5447 -2.2019 + 1476SOL OW 4670 2.714 0.985 0.755 0.8357 0.7603 -0.3626 + 1476SOL HW1 4671 2.717 1.081 0.749 -0.5265 0.7657 -1.3884 + 1476SOL HW2 4672 2.762 0.964 0.835 1.6096 2.2643 -0.4154 + 1477SOL OW 4673 3.264 2.086 0.406 -0.1158 -0.0830 -0.3141 + 1477SOL HW1 4674 3.265 2.051 0.317 -0.8287 0.2229 -0.4458 + 1477SOL HW2 4675 3.333 2.038 0.451 1.4479 0.9975 -1.4928 + 1478SOL OW 4676 0.768 1.009 0.667 -0.5228 -0.3985 0.4080 + 1478SOL HW1 4677 0.762 0.937 0.729 -2.7820 -1.6282 -1.1803 + 1478SOL HW2 4678 0.845 0.989 0.614 -1.2897 -1.7855 -0.1901 + 1479SOL OW 4679 1.856 1.887 1.106 -0.1888 -0.1617 -0.2257 + 1479SOL HW1 4680 1.884 1.979 1.115 -0.8900 -0.0418 0.8384 + 1479SOL HW2 4681 1.761 1.891 1.109 -0.3153 -0.7245 -2.3318 + 1480SOL OW 4682 2.365 1.670 1.638 -0.4299 0.5055 -0.0675 + 1480SOL HW1 4683 2.372 1.744 1.578 0.0960 -0.3147 -1.0342 + 1480SOL HW2 4684 2.347 1.710 1.723 1.4950 1.8618 -0.2432 + 1481SOL OW 4685 3.676 4.386 3.043 0.1676 0.2731 0.0956 + 1481SOL HW1 4686 3.638 4.446 3.107 -0.4664 -1.1068 1.0311 + 1481SOL HW2 4687 3.626 4.305 3.053 1.5052 -0.6662 -0.6358 + 1482SOL OW 4688 3.234 0.605 1.550 -0.2132 0.2358 -0.2134 + 1482SOL HW1 4689 3.294 0.540 1.513 -1.2974 -0.9292 0.0545 + 1482SOL HW2 4690 3.286 0.685 1.553 0.1582 0.2028 -3.5531 + 1483SOL OW 4691 4.245 1.231 0.581 -0.1658 -0.2523 0.0099 + 1483SOL HW1 4692 4.173 1.274 0.536 -0.6791 -0.7142 0.3838 + 1483SOL HW2 4693 4.204 1.159 0.629 -0.0535 1.6564 3.1726 + 1484SOL OW 4694 1.305 0.532 1.908 0.5948 0.1689 0.1606 + 1484SOL HW1 4695 1.398 0.535 1.931 0.0478 1.5422 2.3545 + 1484SOL HW2 4696 1.299 0.582 1.827 1.7362 0.2221 0.0944 + 1485SOL OW 4697 3.583 2.162 0.193 -0.3398 -0.2625 0.1432 + 1485SOL HW1 4698 3.526 2.085 0.186 1.3922 -1.5384 -0.0706 + 1485SOL HW2 4699 3.624 2.154 0.279 1.1954 -0.5123 -0.6158 + 1486SOL OW 4700 3.523 3.415 0.813 -0.1920 0.3333 0.5447 + 1486SOL HW1 4701 3.615 3.417 0.790 -0.3397 1.2969 0.0255 + 1486SOL HW2 4702 3.518 3.455 0.900 -0.2171 0.9888 0.2415 + 1487SOL OW 4703 3.616 0.648 0.484 0.1879 -0.3354 -1.0037 + 1487SOL HW1 4704 3.672 0.575 0.509 -0.2625 0.2703 1.9770 + 1487SOL HW2 4705 3.554 0.611 0.421 1.9126 -1.7545 -1.8974 + 1488SOL OW 4706 1.915 1.476 3.523 -0.1351 -0.4736 -0.0872 + 1488SOL HW1 4707 1.849 1.545 3.518 -0.7801 -1.0797 -0.0377 + 1488SOL HW2 4708 1.877 1.410 3.581 0.5151 -0.8322 -0.0580 + 1489SOL OW 4709 3.707 2.168 1.614 0.1925 0.4626 -0.0691 + 1489SOL HW1 4710 3.697 2.254 1.654 -0.0140 0.7805 -0.7861 + 1489SOL HW2 4711 3.665 2.108 1.674 0.0408 0.9103 0.2738 + 1490SOL OW 4712 2.869 3.327 4.266 -0.0996 -0.5739 0.2912 + 1490SOL HW1 4713 2.897 3.414 4.236 2.4505 -1.0169 1.2080 + 1490SOL HW2 4714 2.929 3.267 4.222 0.5827 -1.5740 2.5472 + 1491SOL OW 4715 2.866 1.648 4.471 0.4608 -0.1531 -0.1302 + 1491SOL HW1 4716 2.895 1.596 4.546 0.8509 -0.2459 -0.3453 + 1491SOL HW2 4717 2.860 1.586 4.399 -0.2461 -0.1272 -0.0935 + 1492SOL OW 4718 4.304 2.194 2.106 -0.5392 0.3061 -0.0345 + 1492SOL HW1 4719 4.377 2.187 2.168 -1.0745 -0.3053 0.5406 + 1492SOL HW2 4720 4.344 2.226 2.025 0.3562 0.0587 0.3034 + 1493SOL OW 4721 2.149 0.765 4.298 0.1808 -0.6515 -0.5192 + 1493SOL HW1 4722 2.120 0.844 4.345 -0.6188 -0.3189 -1.5379 + 1493SOL HW2 4723 2.243 0.761 4.314 0.4104 1.0849 -1.2838 + 1494SOL OW 4724 3.347 1.665 0.186 0.8575 -0.4934 0.1162 + 1494SOL HW1 4725 3.432 1.666 0.143 0.5653 -1.8406 -0.5402 + 1494SOL HW2 4726 3.288 1.627 0.121 -0.6312 2.1050 -0.1068 + 1495SOL OW 4727 2.776 1.481 1.106 -0.2244 0.6753 -0.1728 + 1495SOL HW1 4728 2.729 1.432 1.039 0.9263 -1.2501 0.3837 + 1495SOL HW2 4729 2.868 1.475 1.079 0.1920 0.2942 1.3019 + 1496SOL OW 4730 1.195 0.604 2.180 0.4203 -0.0741 0.2076 + 1496SOL HW1 4731 1.244 0.570 2.105 2.7178 1.8248 0.7673 + 1496SOL HW2 4732 1.243 0.571 2.256 -0.9307 -0.6105 0.8533 + 1497SOL OW 4733 1.990 4.319 1.750 -0.4175 -0.0466 0.9150 + 1497SOL HW1 4734 1.979 4.410 1.778 0.0731 -0.1349 1.4134 + 1497SOL HW2 4735 1.905 4.278 1.769 -1.8349 1.1197 -2.5605 + 1498SOL OW 4736 2.721 0.816 3.360 0.1948 -0.2454 -0.1132 + 1498SOL HW1 4737 2.679 0.902 3.370 0.9915 0.4390 -2.4071 + 1498SOL HW2 4738 2.680 0.779 3.283 -1.1115 -2.5505 1.6215 + 1499SOL OW 4739 4.464 0.420 2.715 -0.1096 -0.0580 -0.5070 + 1499SOL HW1 4740 4.488 0.417 2.807 1.8014 0.2345 -0.9837 + 1499SOL HW2 4741 4.370 0.400 2.714 0.4157 -2.8313 1.2439 + 1500SOL OW 4742 3.148 1.881 1.498 -0.5021 -0.0314 0.1365 + 1500SOL HW1 4743 3.155 1.820 1.425 0.5701 0.6777 -0.3660 + 1500SOL HW2 4744 3.140 1.967 1.456 -0.9798 0.2713 0.8452 + 1501SOL OW 4745 2.995 0.919 2.516 -0.2005 0.0591 -0.2740 + 1501SOL HW1 4746 3.024 0.994 2.464 -0.9887 0.7112 0.2028 + 1501SOL HW2 4747 3.071 0.896 2.569 0.3913 -0.1812 -1.2235 + 1502SOL OW 4748 2.221 4.161 3.665 -0.0574 0.1634 0.2129 + 1502SOL HW1 4749 2.210 4.084 3.720 -0.6796 0.0256 -0.1060 + 1502SOL HW2 4750 2.222 4.126 3.575 -0.8595 0.5812 0.0387 + 1503SOL OW 4751 2.927 0.739 0.787 0.2252 0.2137 -0.1330 + 1503SOL HW1 4752 2.896 0.808 0.846 1.3026 0.5945 -0.0024 + 1503SOL HW2 4753 2.999 0.779 0.738 0.7102 -0.7438 -0.2256 + 1504SOL OW 4754 1.967 0.894 2.566 0.0777 0.1223 -0.6425 + 1504SOL HW1 4755 2.050 0.847 2.568 0.7195 1.1902 -1.8214 + 1504SOL HW2 4756 1.950 0.916 2.658 1.5962 0.7508 -0.5001 + 1505SOL OW 4757 2.423 2.704 0.072 0.6547 -0.6402 0.3628 + 1505SOL HW1 4758 2.511 2.705 0.111 0.5777 -1.0536 0.5565 + 1505SOL HW2 4759 2.366 2.675 0.144 -0.0277 2.1858 1.0210 + 1506SOL OW 4760 2.519 0.767 2.510 0.1182 -0.7671 -0.0503 + 1506SOL HW1 4761 2.571 0.847 2.513 0.9749 -1.2101 -2.1588 + 1506SOL HW2 4762 2.437 0.793 2.468 0.2304 -0.8996 -0.3549 + 1507SOL OW 4763 2.731 1.611 2.051 -0.4607 -0.9177 -0.0646 + 1507SOL HW1 4764 2.656 1.553 2.042 -0.7335 -0.3186 -1.7800 + 1507SOL HW2 4765 2.696 1.699 2.037 0.2905 -0.4948 0.6551 + 1508SOL OW 4766 1.522 4.322 3.825 0.5791 -0.1525 0.6657 + 1508SOL HW1 4767 1.587 4.383 3.791 0.0674 0.0175 -0.0111 + 1508SOL HW2 4768 1.456 4.377 3.866 0.0839 -0.2523 -0.0022 + 1509SOL OW 4769 3.926 0.405 2.452 0.3103 0.3694 0.0839 + 1509SOL HW1 4770 3.866 0.388 2.525 0.4007 2.3663 0.6401 + 1509SOL HW2 4771 3.999 0.452 2.491 1.2834 -0.2231 -0.9706 + 1510SOL OW 4772 3.081 1.692 3.339 -0.2661 0.2375 -0.4599 + 1510SOL HW1 4773 3.146 1.653 3.281 1.2558 0.4459 1.0967 + 1510SOL HW2 4774 3.028 1.618 3.368 0.5336 -0.2062 -0.1326 + 1511SOL OW 4775 1.876 1.515 1.828 -0.5138 -0.1899 0.6060 + 1511SOL HW1 4776 1.781 1.526 1.821 -0.1651 1.7895 -2.1055 + 1511SOL HW2 4777 1.906 1.593 1.874 -0.1136 -0.3514 0.6204 + 1512SOL OW 4778 2.837 1.055 1.935 -0.1552 -0.3514 0.1328 + 1512SOL HW1 4779 2.807 1.017 2.017 0.7729 -1.4239 -0.0166 + 1512SOL HW2 4780 2.813 0.991 1.868 -2.0791 1.0983 -0.6131 + 1513SOL OW 4781 1.400 1.987 2.483 0.0438 0.0771 0.0107 + 1513SOL HW1 4782 1.344 1.935 2.540 -1.2214 0.5986 -0.7259 + 1513SOL HW2 4783 1.389 1.947 2.396 2.0984 -0.8368 0.1322 + 1514SOL OW 4784 2.913 1.193 1.494 0.0762 -0.1712 -0.5073 + 1514SOL HW1 4785 2.993 1.170 1.446 1.1667 -0.6818 1.4974 + 1514SOL HW2 4786 2.902 1.287 1.477 1.5576 0.0850 -0.1570 + 1515SOL OW 4787 2.403 0.349 4.077 0.3379 -0.1712 -0.0666 + 1515SOL HW1 4788 2.471 0.321 4.017 0.0016 2.0617 -1.5625 + 1515SOL HW2 4789 2.444 0.419 4.129 -1.1019 2.0499 -1.8181 + 1516SOL OW 4790 1.650 1.050 2.162 -0.1927 -0.0884 -0.1415 + 1516SOL HW1 4791 1.567 1.098 2.163 0.4401 1.0538 -0.6064 + 1516SOL HW2 4792 1.716 1.119 2.153 0.8112 -0.9783 0.3798 + 1517SOL OW 4793 4.133 2.197 1.308 -0.3481 -0.2446 -0.3027 + 1517SOL HW1 4794 4.085 2.273 1.341 -2.4257 -1.4126 -0.5405 + 1517SOL HW2 4795 4.122 2.200 1.213 0.2732 -0.3629 -0.3790 + 1518SOL OW 4796 3.540 1.103 1.937 -0.1548 -0.0881 -0.1406 + 1518SOL HW1 4797 3.612 1.164 1.953 -2.2443 2.2312 0.9059 + 1518SOL HW2 4798 3.534 1.053 2.018 -2.2088 2.4894 1.3865 + 1519SOL OW 4799 3.650 0.361 2.528 -0.0398 0.6368 0.1880 + 1519SOL HW1 4800 3.636 0.446 2.487 -1.8672 0.6276 0.7590 + 1519SOL HW2 4801 3.589 0.359 2.602 -0.1759 -1.2354 0.0576 + 1520SOL OW 4802 2.483 2.167 2.882 0.2608 -0.4956 -0.5741 + 1520SOL HW1 4803 2.402 2.141 2.838 -0.0721 1.0549 -0.8745 + 1520SOL HW2 4804 2.550 2.111 2.842 -0.4027 -0.6780 -1.4469 + 1521SOL OW 4805 1.420 1.088 2.415 0.3458 -0.9260 0.4347 + 1521SOL HW1 4806 1.329 1.063 2.406 -0.5207 1.6133 1.7344 + 1521SOL HW2 4807 1.441 1.136 2.335 -0.1181 0.4252 1.1239 + 1522SOL OW 4808 2.683 0.965 4.005 0.3084 -0.2274 0.3237 + 1522SOL HW1 4809 2.732 1.010 3.937 0.7099 -0.8308 0.2003 + 1522SOL HW2 4810 2.682 1.026 4.079 -1.1214 0.8965 -0.5917 + 1523SOL OW 4811 1.932 3.861 2.319 -0.0905 -0.2830 -0.0886 + 1523SOL HW1 4812 1.853 3.905 2.351 -0.6993 -0.7338 -0.9444 + 1523SOL HW2 4813 1.905 3.819 2.237 0.7131 -1.5018 0.2559 + 1524SOL OW 4814 0.142 1.037 3.860 0.2112 0.0096 -0.2056 + 1524SOL HW1 4815 0.061 1.083 3.838 -0.7367 -1.6208 -0.2239 + 1524SOL HW2 4816 0.202 1.106 3.890 -0.2573 1.5994 -2.7466 + 1525SOL OW 4817 2.933 1.578 2.242 -0.3255 0.4102 0.1380 + 1525SOL HW1 4818 2.859 1.599 2.186 -0.8259 -1.0614 0.2094 + 1525SOL HW2 4819 2.960 1.662 2.280 -0.7158 1.2352 -1.3887 + 1526SOL OW 4820 3.247 2.090 1.729 -0.6269 0.1476 -0.8458 + 1526SOL HW1 4821 3.327 2.045 1.704 -0.3524 0.1039 0.0831 + 1526SOL HW2 4822 3.185 2.019 1.749 -0.8591 0.1813 -1.4347 + 1527SOL OW 4823 1.606 0.165 0.274 -0.3954 -0.1714 0.3343 + 1527SOL HW1 4824 1.587 0.082 0.317 -2.2682 0.3930 0.6465 + 1527SOL HW2 4825 1.536 0.174 0.208 0.8790 0.2573 -0.9872 + 1528SOL OW 4826 3.282 2.439 2.668 0.0684 0.0442 0.5919 + 1528SOL HW1 4827 3.290 2.350 2.633 -0.5266 -0.5886 2.0354 + 1528SOL HW2 4828 3.372 2.467 2.682 0.2479 -0.6043 0.7810 + 1529SOL OW 4829 0.279 1.991 3.457 0.0513 -0.1172 0.3619 + 1529SOL HW1 4830 0.279 1.963 3.365 -0.6442 1.8485 -0.2633 + 1529SOL HW2 4831 0.370 2.018 3.474 -0.1033 0.7754 -0.1709 + 1530SOL OW 4832 2.398 0.133 1.331 0.1800 -0.2031 0.3201 + 1530SOL HW1 4833 2.404 0.228 1.319 0.8657 -0.2662 0.0842 + 1530SOL HW2 4834 2.336 0.104 1.264 0.7788 -0.0363 -0.3279 + 1531SOL OW 4835 3.553 1.907 1.465 0.5916 -0.7630 -0.5581 + 1531SOL HW1 4836 3.520 1.952 1.543 1.1926 -0.7171 -0.3294 + 1531SOL HW2 4837 3.508 1.823 1.465 0.9979 -0.9851 0.1460 + 1532SOL OW 4838 2.974 1.777 3.753 0.3641 0.9121 0.0161 + 1532SOL HW1 4839 2.885 1.796 3.781 0.6124 2.3167 -0.0985 + 1532SOL HW2 4840 3.015 1.863 3.744 0.8397 0.4285 -2.8498 + 1533SOL OW 4841 2.821 0.175 4.373 0.3538 0.4243 -0.3686 + 1533SOL HW1 4842 2.880 0.224 4.315 -0.9095 0.1420 -1.9333 + 1533SOL HW2 4843 2.867 0.092 4.390 2.7852 2.2685 2.7825 + 1534SOL OW 4844 2.581 0.446 3.159 0.1078 0.2106 0.2448 + 1534SOL HW1 4845 2.585 0.542 3.160 -0.1152 0.2216 1.1854 + 1534SOL HW2 4846 2.606 0.422 3.071 -2.5474 1.2392 -0.8507 + 1535SOL OW 4847 2.876 1.526 3.669 0.0133 0.2703 0.1188 + 1535SOL HW1 4848 2.845 1.496 3.754 -0.6841 0.1824 -0.1658 + 1535SOL HW2 4849 2.911 1.614 3.686 -2.3012 1.2377 0.0707 + 1536SOL OW 4850 2.137 0.508 2.666 0.1285 -0.2713 -0.3224 + 1536SOL HW1 4851 2.165 0.580 2.610 0.4433 0.8716 1.2624 + 1536SOL HW2 4852 2.203 0.440 2.653 -0.7191 -0.6949 -2.6005 + 1537SOL OW 4853 2.142 1.491 2.436 0.4804 0.8163 0.0485 + 1537SOL HW1 4854 2.116 1.401 2.415 -0.6030 0.8183 1.3556 + 1537SOL HW2 4855 2.101 1.545 2.368 0.4015 0.4207 -0.2180 + 1538SOL OW 4856 2.367 0.894 2.810 0.3426 0.1978 -0.0101 + 1538SOL HW1 4857 2.317 0.897 2.892 -2.7011 -1.4061 -1.7132 + 1538SOL HW2 4858 2.378 0.985 2.785 -3.9928 0.6248 -0.8016 + 1539SOL OW 4859 1.808 0.824 0.170 0.3199 -0.0495 0.1885 + 1539SOL HW1 4860 1.738 0.775 0.127 -0.2896 0.2847 0.7859 + 1539SOL HW2 4861 1.889 0.788 0.134 -0.0975 -1.9434 1.0706 + 1540SOL OW 4862 1.934 2.763 3.506 0.5979 -0.4793 0.2929 + 1540SOL HW1 4863 1.879 2.722 3.440 0.2514 1.3733 -0.5847 + 1540SOL HW2 4864 2.023 2.734 3.486 0.5525 0.4517 -1.2695 + 1541SOL OW 4865 4.029 0.295 2.755 0.1333 0.5889 -0.0006 + 1541SOL HW1 4866 4.077 0.376 2.741 1.8177 -0.4948 -0.5992 + 1541SOL HW2 4867 4.096 0.228 2.770 -1.2678 -0.4139 2.1003 + 1542SOL OW 4868 3.189 1.467 1.925 -0.3554 0.6358 -0.3591 + 1542SOL HW1 4869 3.113 1.507 1.965 -1.7839 0.0633 -2.4374 + 1542SOL HW2 4870 3.158 1.384 1.891 1.7021 -0.5860 0.6014 + 1543SOL OW 4871 2.051 3.769 2.872 0.3042 0.5147 -0.0483 + 1543SOL HW1 4872 2.037 3.816 2.955 -0.9031 -1.2948 0.8031 + 1543SOL HW2 4873 1.965 3.768 2.830 0.3328 -0.8307 -0.1012 + 1544SOL OW 4874 2.274 1.937 2.510 0.0040 -0.0791 0.4375 + 1544SOL HW1 4875 2.186 1.911 2.484 0.6314 -2.0556 0.1880 + 1544SOL HW2 4876 2.319 1.957 2.428 0.0888 -0.0842 0.4822 + 1545SOL OW 4877 2.017 1.891 3.004 -0.3925 0.2603 0.3806 + 1545SOL HW1 4878 1.962 1.955 3.048 -0.5972 -0.1094 0.6660 + 1545SOL HW2 4879 1.979 1.882 2.916 0.2955 1.3405 -0.0340 + 1546SOL OW 4880 3.097 0.366 0.051 0.3352 0.4852 0.1630 + 1546SOL HW1 4881 3.143 0.308 -0.010 0.1647 0.1714 0.3312 + 1546SOL HW2 4882 3.133 0.453 0.033 -0.1105 0.4841 -0.7671 + 1547SOL OW 4883 2.792 2.436 1.219 -0.2070 0.3580 -0.4969 + 1547SOL HW1 4884 2.795 2.365 1.155 1.4224 0.1562 -0.2040 + 1547SOL HW2 4885 2.736 2.403 1.289 0.0332 -0.3943 -0.6542 + 1548SOL OW 4886 3.457 0.763 1.528 0.2006 0.3831 -0.6094 + 1548SOL HW1 4887 3.511 0.725 1.597 -1.3164 -0.9687 -0.1419 + 1548SOL HW2 4888 3.499 0.736 1.446 -0.8010 -2.2879 -0.2900 + 1549SOL OW 4889 2.278 1.033 0.062 0.4974 -0.0594 -0.4428 + 1549SOL HW1 4890 2.368 1.030 0.030 0.4136 1.0126 -0.7915 + 1549SOL HW2 4891 2.258 0.942 0.086 1.7733 -0.2499 -0.0622 + 1550SOL OW 4892 2.686 0.386 3.657 -0.5566 -0.3686 0.1322 + 1550SOL HW1 4893 2.698 0.472 3.698 -1.0435 -0.5106 0.5809 + 1550SOL HW2 4894 2.632 0.403 3.580 0.7279 -0.0354 -0.7105 + 1551SOL OW 4895 3.774 0.454 0.599 0.7547 0.2142 0.0208 + 1551SOL HW1 4896 3.702 0.392 0.613 0.7490 0.3920 0.7741 + 1551SOL HW2 4897 3.839 0.403 0.551 -1.0177 0.8310 -3.1489 + 1552SOL OW 4898 3.610 4.368 1.335 -0.1695 0.1177 -0.1272 + 1552SOL HW1 4899 3.614 4.282 1.295 -0.0043 -0.1525 0.4596 + 1552SOL HW2 4900 3.692 4.375 1.384 0.1399 0.8944 -0.7506 + 1553SOL OW 4901 2.416 1.520 2.062 -0.0171 0.3367 0.0997 + 1553SOL HW1 4902 2.435 1.459 1.991 -0.1336 -0.7942 1.0217 + 1553SOL HW2 4903 2.348 1.578 2.027 -0.4031 -0.4974 -0.5428 + 1554SOL OW 4904 1.436 0.836 2.768 0.0373 0.1387 0.6534 + 1554SOL HW1 4905 1.532 0.840 2.768 -0.0023 1.4973 -0.1992 + 1554SOL HW2 4906 1.414 0.804 2.681 -0.3362 1.9710 0.0561 + 1555SOL OW 4907 3.964 3.446 3.062 -0.0976 -0.4181 0.1941 + 1555SOL HW1 4908 3.889 3.434 3.120 -2.0164 -1.3938 -2.3788 + 1555SOL HW2 4909 4.038 3.409 3.110 -1.8398 -2.3189 1.5220 + 1556SOL OW 4910 2.296 4.013 1.881 0.0627 -0.0019 -0.4985 + 1556SOL HW1 4911 2.224 3.973 1.931 0.7384 1.4793 1.6956 + 1556SOL HW2 4912 2.373 3.961 1.905 0.6199 1.4897 1.0138 + 1557SOL OW 4913 2.716 4.211 2.558 0.5733 0.2317 -0.5028 + 1557SOL HW1 4914 2.706 4.233 2.465 -0.2002 1.1124 -0.2211 + 1557SOL HW2 4915 2.627 4.209 2.592 0.8129 -0.7305 0.0836 + 1558SOL OW 4916 1.416 0.740 2.479 -0.1491 -0.2350 -0.2046 + 1558SOL HW1 4917 1.376 0.658 2.450 -0.9396 0.0257 0.1325 + 1558SOL HW2 4918 1.492 0.751 2.421 -0.4089 -0.8698 -0.6785 + 1559SOL OW 4919 1.660 0.129 3.947 -0.8059 -0.2748 -0.2026 + 1559SOL HW1 4920 1.737 0.185 3.941 -0.7746 0.0114 2.4180 + 1559SOL HW2 4921 1.690 0.051 3.994 -1.7774 -0.7923 -0.4247 + 1560SOL OW 4922 2.137 1.492 2.816 0.0468 0.1668 -0.4794 + 1560SOL HW1 4923 2.044 1.473 2.818 -0.0216 0.5393 -0.0501 + 1560SOL HW2 4924 2.154 1.541 2.896 0.1881 1.9878 -1.5902 + 1561SOL OW 4925 1.872 3.967 3.222 -0.0881 0.0073 0.1609 + 1561SOL HW1 4926 1.931 4.027 3.176 0.4148 0.4839 1.4098 + 1561SOL HW2 4927 1.820 3.928 3.152 0.9970 0.3426 -0.8680 + 1562SOL OW 4928 3.344 4.058 1.212 0.0687 0.3192 0.4740 + 1562SOL HW1 4929 3.287 3.989 1.179 0.0334 1.0035 -0.9168 + 1562SOL HW2 4930 3.288 4.136 1.217 0.9969 1.1406 -1.4586 + 1563SOL OW 4931 3.688 1.823 2.272 -0.1114 0.3223 -0.1289 + 1563SOL HW1 4932 3.705 1.807 2.179 0.6179 0.1092 0.0443 + 1563SOL HW2 4933 3.615 1.886 2.272 1.9356 2.7659 -0.8839 + 1564SOL OW 4934 1.822 1.210 1.889 0.1282 -0.3887 -0.2771 + 1564SOL HW1 4935 1.910 1.236 1.915 -0.5415 0.8817 0.7712 + 1564SOL HW2 4936 1.826 1.204 1.794 1.0638 0.7373 -0.3178 + 1565SOL OW 4937 1.333 3.480 1.932 -0.4522 0.2263 -0.2601 + 1565SOL HW1 4938 1.422 3.470 1.966 -0.1850 -0.2915 -1.1157 + 1565SOL HW2 4939 1.337 3.560 1.879 -0.8826 1.0632 0.9247 + 1566SOL OW 4940 3.227 1.122 4.196 -0.2193 0.2384 -0.0891 + 1566SOL HW1 4941 3.146 1.107 4.148 1.1368 -0.6395 -2.1872 + 1566SOL HW2 4942 3.258 1.034 4.220 -1.1613 0.6970 2.9179 + 1567SOL OW 4943 2.712 1.426 2.987 -0.2474 -0.1541 0.3225 + 1567SOL HW1 4944 2.622 1.403 3.011 -0.9659 -0.8820 -2.7474 + 1567SOL HW2 4945 2.711 1.425 2.891 2.7518 1.0179 0.2412 + 1568SOL OW 4946 1.533 0.774 1.301 -0.5047 0.2033 0.5645 + 1568SOL HW1 4947 1.471 0.797 1.370 -1.1771 -1.5692 0.5719 + 1568SOL HW2 4948 1.604 0.729 1.347 0.1936 1.1379 0.3999 + 1569SOL OW 4949 1.942 0.398 2.803 -0.0003 0.2696 -0.1326 + 1569SOL HW1 4950 1.990 0.448 2.738 0.0670 0.8372 0.3523 + 1569SOL HW2 4951 2.005 0.383 2.874 0.3743 -1.6098 -0.8257 + 1570SOL OW 4952 2.158 0.234 3.989 0.2083 0.6993 -0.2152 + 1570SOL HW1 4953 2.252 0.246 3.998 0.0229 2.3343 -0.4505 + 1570SOL HW2 4954 2.121 0.272 4.069 -0.0961 -2.4328 1.2382 + 1571SOL OW 4955 2.449 4.157 2.146 0.1512 -0.2752 -0.3313 + 1571SOL HW1 4956 2.420 4.217 2.077 -1.2450 -0.4704 0.0751 + 1571SOL HW2 4957 2.472 4.077 2.099 0.6667 0.0963 -0.7239 + 1572SOL OW 4958 2.463 4.266 2.672 0.3080 -0.4416 -0.3736 + 1572SOL HW1 4959 2.420 4.279 2.587 1.2662 0.1420 -0.7775 + 1572SOL HW2 4960 2.404 4.209 2.721 -1.2216 0.8778 -0.6826 + 1573SOL OW 4961 2.961 1.621 1.846 -0.2902 -0.7354 0.3890 + 1573SOL HW1 4962 2.907 1.616 1.925 -1.2623 0.2426 -0.1972 + 1573SOL HW2 4963 2.909 1.576 1.779 -1.0310 1.3684 -0.5048 + 1574SOL OW 4964 0.222 0.265 2.719 0.1979 0.2719 0.2888 + 1574SOL HW1 4965 0.287 0.210 2.677 -2.6404 -3.1192 0.0565 + 1574SOL HW2 4966 0.154 0.277 2.653 -2.5237 -1.9483 2.5155 + 1575SOL OW 4967 2.214 0.832 1.531 0.0078 -0.3443 0.4360 + 1575SOL HW1 4968 2.187 0.902 1.472 -0.4402 -1.1787 -0.3592 + 1575SOL HW2 4969 2.187 0.862 1.618 1.2648 1.1869 0.3310 + 1576SOL OW 4970 0.723 1.119 2.102 -0.6689 -0.1563 0.7269 + 1576SOL HW1 4971 0.630 1.136 2.088 -0.1449 0.5650 -2.0916 + 1576SOL HW2 4972 0.759 1.203 2.132 -0.7277 -0.1449 0.7653 + 1577SOL OW 4973 2.664 1.841 3.479 -0.3053 -0.5947 -0.3410 + 1577SOL HW1 4974 2.703 1.910 3.425 -2.0335 0.4000 -0.3873 + 1577SOL HW2 4975 2.640 1.772 3.417 2.0459 -1.5529 -0.2099 + 1578SOL OW 4976 3.596 1.281 0.525 -0.1179 0.2752 -0.3991 + 1578SOL HW1 4977 3.563 1.350 0.582 0.2975 1.0264 -1.0602 + 1578SOL HW2 4978 3.526 1.215 0.524 -0.3816 0.5421 0.4744 + 1579SOL OW 4979 2.012 4.498 2.485 0.0250 -0.7543 0.0248 + 1579SOL HW1 4980 1.967 4.482 2.403 -1.5139 1.4761 0.3911 + 1579SOL HW2 4981 2.101 4.468 2.470 -1.3396 -4.4826 -0.9709 + 1580SOL OW 4982 2.916 1.126 3.023 0.0551 -0.2335 0.5574 + 1580SOL HW1 4983 2.891 1.179 3.098 -3.6372 1.0593 -1.4597 + 1580SOL HW2 4984 2.937 1.189 2.954 0.8259 -1.3925 -0.3141 + 1581SOL OW 4985 3.932 0.733 2.534 0.6519 0.1037 -0.6193 + 1581SOL HW1 4986 3.852 0.697 2.573 0.4882 -0.2147 -1.2428 + 1581SOL HW2 4987 4.002 0.700 2.590 0.3801 0.0176 -0.3263 + 1582SOL OW 4988 3.644 0.146 3.457 0.0938 0.3745 -0.2814 + 1582SOL HW1 4989 3.640 0.138 3.553 0.6201 1.0481 -0.1964 + 1582SOL HW2 4990 3.729 0.185 3.440 -0.6807 1.8350 -0.9142 + 1583SOL OW 4991 2.630 2.010 1.719 0.3663 0.0762 0.7827 + 1583SOL HW1 4992 2.553 2.035 1.667 -0.3895 -1.5673 1.0748 + 1583SOL HW2 4993 2.660 2.091 1.759 -0.8009 0.8529 0.0952 + 1584SOL OW 4994 2.997 1.889 2.922 0.5563 0.4017 -0.2111 + 1584SOL HW1 4995 2.930 1.957 2.924 1.9254 1.7716 1.4777 + 1584SOL HW2 4996 2.961 1.820 2.867 -1.3322 2.0268 -1.0524 + 1585SOL OW 4997 2.551 0.121 2.700 0.4324 0.0925 -0.2339 + 1585SOL HW1 4998 2.646 0.112 2.711 0.4277 -1.8508 -1.5235 + 1585SOL HW2 4999 2.535 0.098 2.608 -1.2866 0.4472 -0.0449 + 1586SOL OW 5000 1.751 2.391 4.220 0.0923 0.8472 -0.3822 + 1586SOL HW1 5001 1.822 2.380 4.157 0.6110 0.7908 0.2131 + 1586SOL HW2 5002 1.672 2.396 4.166 0.2284 -1.8580 -0.9391 + 1587SOL OW 5003 3.818 1.614 1.973 -0.2320 -0.5735 -0.6182 + 1587SOL HW1 5004 3.780 1.529 1.951 0.6837 -1.0482 -0.3752 + 1587SOL HW2 5005 3.907 1.594 2.002 -0.1974 0.4119 -0.0317 + 1588SOL OW 5006 3.280 0.254 2.894 0.1615 0.4019 -0.0138 + 1588SOL HW1 5007 3.340 0.212 2.956 0.6745 0.0493 -0.7398 + 1588SOL HW2 5008 3.227 0.313 2.948 -0.3014 -0.8859 0.9635 + 1589SOL OW 5009 2.153 4.406 3.347 0.4259 -0.2495 0.3732 + 1589SOL HW1 5010 2.092 4.423 3.275 0.3020 -1.3679 0.2029 + 1589SOL HW2 5011 2.240 4.412 3.307 0.3697 -0.4796 0.2179 + 1590SOL OW 5012 2.504 2.072 3.429 0.3888 0.3108 -0.4972 + 1590SOL HW1 5013 2.539 2.001 3.483 2.4841 0.6467 -1.3507 + 1590SOL HW2 5014 2.465 2.133 3.491 1.3312 -0.0968 0.5027 + 1591SOL OW 5015 2.869 1.261 1.759 -0.2040 0.1642 0.2787 + 1591SOL HW1 5016 2.932 1.237 1.690 0.3601 1.5759 0.2823 + 1591SOL HW2 5017 2.848 1.178 1.801 1.4206 -0.3874 0.0752 + 1592SOL OW 5018 1.967 0.068 3.922 -0.2252 0.8776 -0.2324 + 1592SOL HW1 5019 2.035 0.131 3.946 2.0065 -0.0823 -3.5181 + 1592SOL HW2 5020 2.003 -0.017 3.948 -1.7385 0.6489 1.1667 + 1593SOL OW 5021 2.338 1.566 2.621 -0.1531 0.4405 -0.6308 + 1593SOL HW1 5022 2.279 1.534 2.553 0.3084 -2.2214 0.1677 + 1593SOL HW2 5023 2.297 1.539 2.703 1.4758 -0.2523 -0.0249 + 1594SOL OW 5024 3.177 1.146 2.929 0.6582 0.0917 0.0468 + 1594SOL HW1 5025 3.152 1.237 2.946 -0.0488 0.0617 -0.7875 + 1594SOL HW2 5026 3.255 1.132 2.983 0.5255 1.0621 0.5032 + 1595SOL OW 5027 2.169 0.065 2.164 0.2495 0.0118 -0.3140 + 1595SOL HW1 5028 2.226 0.084 2.239 1.5954 0.6038 -1.4690 + 1595SOL HW2 5029 2.096 0.126 2.174 -0.2149 -0.7503 1.1820 + 1596SOL OW 5030 2.004 1.847 2.335 -0.1994 0.2926 0.2149 + 1596SOL HW1 5031 1.976 1.889 2.416 1.1236 0.5406 0.5485 + 1596SOL HW2 5032 2.004 1.918 2.270 1.3664 0.6837 0.6228 + 1597SOL OW 5033 2.979 1.093 4.070 0.0768 -0.2170 0.2011 + 1597SOL HW1 5034 3.031 1.140 4.005 0.4762 -1.5698 -0.4720 + 1597SOL HW2 5035 2.905 1.151 4.087 0.0117 0.2108 -1.4037 + 1598SOL OW 5036 2.353 1.833 4.500 0.1080 -0.1786 0.1858 + 1598SOL HW1 5037 2.429 1.789 4.461 -0.5351 -1.1950 0.0426 + 1598SOL HW2 5038 2.316 1.884 4.429 -0.4051 -1.1443 -0.2593 + 1599SOL OW 5039 3.920 0.100 3.072 0.0936 -0.1505 0.9090 + 1599SOL HW1 5040 3.862 0.173 3.049 -0.7086 -1.2567 -0.6272 + 1599SOL HW2 5041 3.912 0.093 3.168 0.9736 2.4137 1.1971 + 1600SOL OW 5042 2.548 4.233 4.530 0.2184 0.5400 -0.5387 + 1600SOL HW1 5043 2.486 4.183 4.476 -0.9652 -1.9534 2.8948 + 1600SOL HW2 5044 2.492 4.293 4.579 0.6996 -0.2710 1.0419 + 1601SOL OW 5045 4.023 4.276 3.688 0.4352 0.2353 0.0524 + 1601SOL HW1 5046 4.061 4.191 3.668 0.9838 1.0821 -2.6462 + 1601SOL HW2 5047 3.953 4.257 3.751 1.5277 -1.9965 0.6434 + 1602SOL OW 5048 0.030 0.334 2.498 -0.0666 -0.1894 0.7936 + 1602SOL HW1 5049 -0.030 0.296 2.433 0.0553 -0.2419 0.7125 + 1602SOL HW2 5050 -0.027 0.385 2.555 -0.2666 -0.6891 1.0446 + 1603SOL OW 5051 2.611 0.947 2.176 -0.4015 -0.1859 -0.4623 + 1603SOL HW1 5052 2.651 0.974 2.259 3.0942 0.8600 -2.3608 + 1603SOL HW2 5053 2.552 1.019 2.153 1.1233 1.1185 -0.4302 + 1604SOL OW 5054 1.224 3.132 1.977 -0.4717 0.6333 0.9662 + 1604SOL HW1 5055 1.284 3.087 1.917 -1.1367 1.7289 -0.5349 + 1604SOL HW2 5056 1.222 3.076 2.055 1.1102 -0.3335 0.3370 + 1605SOL OW 5057 2.117 1.487 3.339 0.3083 0.2191 -0.5759 + 1605SOL HW1 5058 2.105 1.563 3.282 -0.2094 0.3001 -0.3580 + 1605SOL HW2 5059 2.048 1.495 3.405 0.6248 -0.1162 -0.2016 + 1606SOL OW 5060 2.258 1.118 3.376 0.0527 0.1014 0.1811 + 1606SOL HW1 5061 2.218 1.172 3.308 0.5198 0.4315 0.1633 + 1606SOL HW2 5062 2.320 1.062 3.329 0.0052 -0.0235 0.2685 + 1607SOL OW 5063 4.382 4.087 3.772 0.4808 0.2399 0.2134 + 1607SOL HW1 5064 4.471 4.077 3.807 0.7834 0.5979 -0.4460 + 1607SOL HW2 5065 4.331 4.119 3.847 0.5660 -1.4090 1.0062 + 1608SOL OW 5066 1.095 3.625 2.423 0.1530 -0.6665 -0.3644 + 1608SOL HW1 5067 1.144 3.628 2.505 2.0396 -0.2013 -1.4729 + 1608SOL HW2 5068 1.091 3.532 2.401 0.2567 -0.7355 -0.0957 + 1609SOL OW 5069 2.369 0.222 3.124 -0.6584 0.6430 0.4901 + 1609SOL HW1 5070 2.434 0.292 3.129 0.2748 -0.2622 1.4177 + 1609SOL HW2 5071 2.409 0.157 3.066 0.8794 -1.5045 3.7788 + 1610SOL OW 5072 2.304 1.047 2.469 -0.2971 0.4107 0.3306 + 1610SOL HW1 5073 2.272 1.109 2.533 1.8860 0.4883 1.4062 + 1610SOL HW2 5074 2.342 1.101 2.399 1.7069 0.3395 1.3209 + 1611SOL OW 5075 2.576 2.466 3.631 -0.4943 0.1811 0.1119 + 1611SOL HW1 5076 2.540 2.380 3.653 1.2092 -0.3045 1.0713 + 1611SOL HW2 5077 2.588 2.510 3.716 0.4443 0.6175 -0.2384 + 1612SOL OW 5078 3.302 1.521 4.027 0.1044 0.1972 0.1162 + 1612SOL HW1 5079 3.371 1.510 3.962 -0.4022 2.3277 -0.8074 + 1612SOL HW2 5080 3.336 1.586 4.088 0.2016 -1.1080 1.4992 + 1613SOL OW 5081 2.835 1.156 0.218 0.2793 0.1917 0.3264 + 1613SOL HW1 5082 2.800 1.094 0.282 -1.7998 1.2623 0.2489 + 1613SOL HW2 5083 2.758 1.191 0.174 1.5540 1.3996 -0.9806 + 1614SOL OW 5084 3.457 1.618 1.479 0.2492 -0.1640 -0.1330 + 1614SOL HW1 5085 3.399 1.602 1.554 0.2856 0.7174 0.0951 + 1614SOL HW2 5086 3.544 1.599 1.512 -0.0115 -2.8155 -0.8693 + 1615SOL OW 5087 2.546 2.263 0.545 -0.5665 0.4126 -0.6755 + 1615SOL HW1 5088 2.590 2.210 0.612 1.6098 0.1251 -2.2604 + 1615SOL HW2 5089 2.457 2.229 0.541 -0.0936 -1.0028 0.5431 + 1616SOL OW 5090 2.223 0.363 1.399 0.1760 0.3718 -0.3636 + 1616SOL HW1 5091 2.130 0.348 1.385 0.2391 0.0870 -0.4797 + 1616SOL HW2 5092 2.233 0.371 1.494 0.2717 -1.1929 -0.2259 + 1617SOL OW 5093 2.007 4.558 3.182 -0.6177 -0.0904 0.1407 + 1617SOL HW1 5094 2.013 4.653 3.193 1.2284 -0.1775 0.1656 + 1617SOL HW2 5095 2.019 4.544 3.088 0.3471 -0.3507 0.2911 + 1618SOL OW 5096 2.496 1.484 4.498 0.1057 0.1942 0.1389 + 1618SOL HW1 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OW 5822 2.840 1.977 0.174 0.5169 -0.8277 0.2557 + 1860SOL HW1 5823 2.835 2.045 0.242 -1.6216 0.8111 -1.4530 + 1860SOL HW2 5824 2.756 1.933 0.177 0.3296 -0.6293 -1.4087 + 1861SOL OW 5825 4.216 2.857 3.800 -0.3586 0.4279 0.3554 + 1861SOL HW1 5826 4.305 2.882 3.777 -0.5315 0.1584 -0.6270 + 1861SOL HW2 5827 4.217 2.849 3.895 1.1070 -1.2131 0.2375 + 1862SOL OW 5828 2.806 2.154 0.378 0.2891 0.1161 0.3353 + 1862SOL HW1 5829 2.730 2.171 0.433 0.4167 -2.3458 1.3255 + 1862SOL HW2 5830 2.881 2.160 0.438 0.8470 1.9457 -0.5162 + 1863SOL OW 5831 3.031 2.168 4.535 0.2328 0.1383 0.4799 + 1863SOL HW1 5832 3.044 2.073 4.546 1.4031 0.4356 1.7120 + 1863SOL HW2 5833 3.075 2.207 4.610 3.4348 1.9068 -2.2247 + 1864SOL OW 5834 2.239 2.642 1.080 -0.3667 0.1859 0.3980 + 1864SOL HW1 5835 2.312 2.602 1.034 -0.0801 -0.7413 1.6405 + 1864SOL HW2 5836 2.164 2.631 1.022 -0.1011 -1.3789 0.3425 + 1865SOL OW 5837 0.521 3.073 1.051 0.0711 0.4300 0.0497 + 1865SOL HW1 5838 0.457 3.134 1.014 0.7460 0.6629 -0.7387 + 1865SOL 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2.477 0.665 -1.4544 1.9687 -0.1020 + 1899SOL HW2 5941 3.092 2.431 0.553 1.0116 -2.0224 -0.5547 + 1900SOL OW 5942 4.522 4.191 4.348 -0.4311 0.7762 -0.1647 + 1900SOL HW1 5943 4.573 4.252 4.295 2.0505 1.0977 2.5087 + 1900SOL HW2 5944 4.497 4.240 4.426 1.0469 -1.3713 1.7175 + 1901SOL OW 5945 3.653 2.339 4.375 0.3141 0.4005 0.0207 + 1901SOL HW1 5946 3.671 2.314 4.466 0.2273 -1.5120 -0.4577 + 1901SOL HW2 5947 3.577 2.397 4.381 -1.0688 -1.4508 1.0193 + 1902SOL OW 5948 2.140 2.743 1.327 0.2746 -0.0047 -0.1852 + 1902SOL HW1 5949 2.167 2.666 1.277 -0.2800 -0.9727 0.9655 + 1902SOL HW2 5950 2.218 2.769 1.376 -0.5659 -2.2957 2.5020 + 1903SOL OW 5951 2.346 2.518 4.428 0.0484 -0.3350 -0.1873 + 1903SOL HW1 5952 2.318 2.570 4.353 -1.8095 -0.2994 0.5007 + 1903SOL HW2 5953 2.386 2.581 4.487 -1.4745 0.2232 0.2908 + 1904SOL OW 5954 3.348 2.328 1.751 0.0759 0.3813 0.3827 + 1904SOL HW1 5955 3.311 2.240 1.752 -0.0651 0.4413 0.6912 + 1904SOL HW2 5956 3.353 2.353 1.843 0.6211 0.4861 0.3258 + 1905SOL OW 5957 3.116 2.488 1.671 0.2679 0.1117 0.1541 + 1905SOL HW1 5958 3.195 2.438 1.692 2.5473 4.1747 1.8123 + 1905SOL HW2 5959 3.050 2.455 1.733 1.5160 -1.2372 0.8072 + 1906SOL OW 5960 1.207 1.557 1.103 -0.7763 -0.7948 -0.5924 + 1906SOL HW1 5961 1.298 1.541 1.075 -0.4739 -0.2990 0.0930 + 1906SOL HW2 5962 1.200 1.653 1.105 -1.2503 -0.8358 -0.4296 + 1907SOL OW 5963 3.274 2.300 3.929 0.3998 0.1939 -0.0387 + 1907SOL HW1 5964 3.345 2.326 3.987 -0.8223 0.3981 1.4030 + 1907SOL HW2 5965 3.258 2.209 3.950 0.0004 0.2465 -0.1107 + 1908SOL OW 5966 4.493 1.785 4.294 0.3951 0.3188 -0.1683 + 1908SOL HW1 5967 4.413 1.813 4.338 0.3022 -1.0822 0.6033 + 1908SOL HW2 5968 4.463 1.731 4.220 0.6132 -0.4552 0.2960 + 1909SOL OW 5969 2.447 3.622 2.763 -0.3582 -1.0807 -0.5070 + 1909SOL HW1 5970 2.468 3.694 2.822 1.2717 -1.8513 -0.1262 + 1909SOL HW2 5971 2.431 3.547 2.820 -0.8241 -1.3376 -0.9584 + 1910SOL OW 5972 2.893 3.687 1.738 0.1291 -0.8147 -0.0926 + 1910SOL HW1 5973 2.804 3.656 1.757 -0.3295 0.9284 0.7078 + 1910SOL HW2 5974 2.928 3.714 1.822 1.1763 -0.8657 -0.5071 + 1911SOL OW 5975 1.901 2.619 1.382 -0.0174 -0.5636 -0.4328 + 1911SOL HW1 5976 1.870 2.608 1.472 0.7099 -1.2549 -0.2585 + 1911SOL HW2 5977 1.959 2.696 1.387 1.1476 -1.4489 -0.0020 + 1912SOL OW 5978 3.181 2.379 3.676 -0.0149 0.7452 -0.4796 + 1912SOL HW1 5979 3.215 2.359 3.763 1.2881 -0.1072 -1.1708 + 1912SOL HW2 5980 3.086 2.390 3.689 -0.1473 -1.5267 0.6982 + 1913SOL OW 5981 2.330 3.299 4.548 -0.0222 -0.0964 -0.0556 + 1913SOL HW1 5982 2.246 3.333 4.579 -0.7780 -0.7841 -1.3069 + 1913SOL HW2 5983 2.331 3.319 4.455 1.2898 0.0579 -0.0189 + 1914SOL OW 5984 3.903 3.318 0.494 0.1374 0.2463 -0.4251 + 1914SOL HW1 5985 3.895 3.411 0.514 1.3071 0.2846 -0.0635 + 1914SOL HW2 5986 3.915 3.314 0.400 -1.4770 0.3486 -0.6415 + 1915SOL OW 5987 1.632 1.774 0.881 0.2190 -0.2159 0.0055 + 1915SOL HW1 5988 1.683 1.845 0.919 -0.4601 0.3567 -0.1319 + 1915SOL HW2 5989 1.684 1.695 0.897 1.0291 0.3256 0.0608 + 1916SOL OW 5990 2.062 1.508 0.245 -0.0812 -1.1332 -0.6327 + 1916SOL HW1 5991 2.154 1.487 0.263 -0.3700 -1.1359 0.9741 + 1916SOL HW2 5992 2.062 1.602 0.227 -0.0864 -0.5392 2.1354 + 1917SOL OW 5993 3.142 3.026 1.312 -0.2285 -0.2013 -0.0701 + 1917SOL HW1 5994 3.152 3.020 1.217 2.9854 3.9005 -0.1164 + 1917SOL HW2 5995 3.195 2.954 1.346 -2.7272 -2.7298 -1.3252 + 1918SOL OW 5996 4.180 3.280 0.398 -0.3291 0.4615 -0.4781 + 1918SOL HW1 5997 4.179 3.365 0.441 -1.9601 0.8172 -1.1568 + 1918SOL HW2 5998 4.114 3.288 0.329 -1.2499 -1.6946 0.1230 + 1919SOL OW 5999 2.681 3.509 1.069 -0.0040 0.2269 -0.3017 + 1919SOL HW1 6000 2.601 3.479 1.024 -0.0546 2.1737 -1.5776 + 1919SOL HW2 6001 2.694 3.446 1.139 -0.5484 -2.2921 -2.3949 + 1920SOL OW 6002 3.068 0.297 1.050 0.1206 0.1125 -0.2420 + 1920SOL HW1 6003 3.081 0.382 1.008 -0.9083 0.2852 -0.2265 + 1920SOL HW2 6004 3.057 0.236 0.978 1.6574 -0.1628 -0.2736 + 1921SOL OW 6005 1.498 3.587 4.516 -0.6119 0.4576 0.5995 + 1921SOL HW1 6006 1.482 3.585 4.611 0.1358 0.9522 0.7358 + 1921SOL HW2 6007 1.583 3.545 4.505 -0.7063 0.3861 0.1458 + 1922SOL OW 6008 2.198 3.511 0.538 -0.2010 -0.4308 0.7881 + 1922SOL HW1 6009 2.290 3.506 0.564 1.1178 -0.6840 -3.4271 + 1922SOL HW2 6010 2.168 3.420 0.536 0.7632 -0.7550 -1.7208 + 1923SOL OW 6011 2.205 2.950 4.444 0.7635 0.4612 0.3152 + 1923SOL HW1 6012 2.298 2.972 4.448 0.1396 2.9039 2.4882 + 1923SOL HW2 6013 2.187 2.909 4.529 -0.4964 1.4860 0.5465 + 1924SOL OW 6014 2.126 2.216 1.275 0.6997 0.9617 0.3797 + 1924SOL HW1 6015 2.188 2.243 1.342 -0.2966 -2.1409 2.6605 + 1924SOL HW2 6016 2.140 2.122 1.264 -0.6967 0.9786 -2.1567 + 1925SOL OW 6017 2.548 2.627 0.656 0.2213 0.0284 -0.1975 + 1925SOL HW1 6018 2.477 2.681 0.691 1.8005 1.1455 1.3598 + 1925SOL HW2 6019 2.591 2.590 0.733 0.9895 -1.0917 -1.1381 + 1926SOL OW 6020 2.208 3.602 0.198 -0.2023 -0.2609 -0.1560 + 1926SOL HW1 6021 2.170 3.580 0.283 -1.5892 -0.7476 -0.8903 + 1926SOL HW2 6022 2.297 3.568 0.202 0.5471 1.7381 1.9598 + 1927SOL OW 6023 3.603 2.506 1.475 0.3025 0.3916 0.7614 + 1927SOL HW1 6024 3.689 2.549 1.472 0.7926 -0.6181 0.0348 + 1927SOL HW2 6025 3.609 2.446 1.549 0.9722 -1.1907 -0.5374 + 1928SOL OW 6026 2.692 3.431 0.778 -0.6622 0.2896 -0.3009 + 1928SOL HW1 6027 2.766 3.445 0.719 -0.1382 0.6692 0.4490 + 1928SOL HW2 6028 2.726 3.452 0.865 -0.8969 -2.0321 0.3835 + 1929SOL OW 6029 2.120 2.179 0.268 -0.0274 -0.2350 0.2761 + 1929SOL HW1 6030 2.207 2.140 0.253 0.9770 0.6447 3.5320 + 1929SOL HW2 6031 2.072 2.112 0.316 -0.2172 0.3476 0.9019 + 1930SOL OW 6032 3.654 3.835 0.535 -0.7184 0.7599 0.1508 + 1930SOL HW1 6033 3.590 3.896 0.498 -1.6596 -0.4716 -0.2914 + 1930SOL HW2 6034 3.722 3.829 0.468 -2.1328 -1.0178 -1.1557 + 1931SOL OW 6035 3.147 2.274 4.220 0.5469 -0.1156 -0.0267 + 1931SOL HW1 6036 3.155 2.343 4.285 -1.1639 0.6451 -0.6004 + 1931SOL HW2 6037 3.129 2.320 4.137 0.3893 -1.1778 -0.5969 + 1932SOL OW 6038 2.791 4.443 1.785 0.0701 0.1949 -0.1916 + 1932SOL HW1 6039 2.704 4.419 1.819 0.2842 0.9096 0.9012 + 1932SOL HW2 6040 2.852 4.399 1.843 0.4513 2.1979 0.9652 + 1933SOL OW 6041 3.806 3.168 1.615 -0.0879 -0.0447 0.1936 + 1933SOL HW1 6042 3.722 3.169 1.659 0.5108 1.1933 1.3439 + 1933SOL HW2 6043 3.785 3.145 1.524 -1.6798 0.3901 0.4350 + 1934SOL OW 6044 2.568 3.321 0.103 0.0702 -0.1112 0.4811 + 1934SOL HW1 6045 2.570 3.393 0.166 0.6745 0.3202 -0.0235 + 1934SOL HW2 6046 2.477 3.320 0.071 0.1533 0.6891 0.2007 + 1935SOL OW 6047 4.347 3.993 0.482 -0.3972 0.2157 -0.1207 + 1935SOL HW1 6048 4.290 3.969 0.555 0.0223 -2.1850 -0.5512 + 1935SOL HW2 6049 4.433 4.007 0.522 -0.4546 0.1652 0.0199 + 1936SOL OW 6050 3.886 4.324 4.332 0.3077 -0.3064 0.6937 + 1936SOL HW1 6051 3.943 4.332 4.256 -0.5205 -0.2971 0.0705 + 1936SOL HW2 6052 3.800 4.300 4.296 -0.8046 2.4401 1.3564 + 1937SOL OW 6053 2.046 2.792 0.743 0.8402 0.0134 0.1470 + 1937SOL HW1 6054 1.985 2.776 0.815 -1.8167 0.1203 -2.0440 + 1937SOL HW2 6055 2.089 2.707 0.729 -1.4709 -1.0590 -0.6960 + 1938SOL OW 6056 2.257 0.379 2.290 0.3525 -0.1089 -0.1612 + 1938SOL HW1 6057 2.348 0.364 2.318 0.5657 1.5140 0.0352 + 1938SOL HW2 6058 2.205 0.328 2.353 1.0193 0.5749 0.9696 + 1939SOL OW 6059 2.282 1.883 2.968 -0.6098 0.1986 -0.3510 + 1939SOL HW1 6060 2.186 1.882 2.975 -0.8171 2.3170 -2.2080 + 1939SOL HW2 6061 2.300 1.945 2.898 2.2075 0.8643 0.8859 + 1940SOL OW 6062 3.355 2.244 0.680 -0.3712 0.5947 -0.0473 + 1940SOL HW1 6063 3.339 2.269 0.589 -1.7653 -0.0863 -0.0016 + 1940SOL HW2 6064 3.450 2.254 0.691 0.1887 -1.5765 -2.2925 + 1941SOL OW 6065 4.050 3.321 0.908 0.1658 0.2366 -0.1809 + 1941SOL HW1 6066 4.065 3.359 0.994 1.5923 0.2557 -0.4249 + 1941SOL HW2 6067 4.041 3.227 0.924 -1.8363 0.4691 0.2373 + 1942SOL OW 6068 1.776 3.703 1.288 0.1547 -0.4968 -0.2212 + 1942SOL HW1 6069 1.799 3.641 1.218 0.1923 -0.5615 -0.1521 + 1942SOL HW2 6070 1.844 3.689 1.355 -0.5352 -1.2581 0.3397 + 1943SOL OW 6071 2.873 3.037 0.758 -0.3762 0.3845 -0.2172 + 1943SOL HW1 6072 2.907 2.952 0.730 -0.3061 0.1515 0.5636 + 1943SOL HW2 6073 2.797 3.052 0.703 0.3879 0.4300 -1.2766 + 1944SOL OW 6074 2.318 3.175 1.291 0.4665 0.3828 -0.6347 + 1944SOL HW1 6075 2.266 3.252 1.314 0.5732 0.3310 -0.2126 + 1944SOL HW2 6076 2.396 3.211 1.249 1.2920 0.5985 1.0472 + 1945SOL OW 6077 3.207 3.736 4.157 -0.6341 -0.7943 0.3002 + 1945SOL HW1 6078 3.246 3.761 4.074 0.6502 -0.6569 0.9380 + 1945SOL HW2 6079 3.153 3.812 4.182 -0.1318 -0.3792 0.1357 + 1946SOL OW 6080 3.078 4.329 2.253 -0.3802 0.2107 -0.2989 + 1946SOL HW1 6081 3.153 4.280 2.218 0.7651 1.1922 0.7431 + 1946SOL HW2 6082 3.069 4.297 2.343 -1.0964 0.2433 -0.3588 + 1947SOL OW 6083 4.443 2.783 1.263 -0.6072 -0.0135 -0.1437 + 1947SOL HW1 6084 4.360 2.824 1.287 1.1497 1.6563 3.5089 + 1947SOL HW2 6085 4.510 2.839 1.303 2.2474 -2.1357 -1.7354 + 1948SOL OW 6086 2.841 1.479 0.825 0.2441 0.0148 -0.1098 + 1948SOL HW1 6087 2.808 1.540 0.758 0.8472 0.6316 0.1477 + 1948SOL HW2 6088 2.922 1.520 0.856 -0.5148 0.1813 1.6546 + 1949SOL OW 6089 3.480 2.965 4.148 -0.1727 0.3427 0.2192 + 1949SOL HW1 6090 3.575 2.974 4.154 -0.1771 0.0622 0.7325 + 1949SOL HW2 6091 3.458 3.001 4.062 0.4598 -0.1641 -0.1578 + 1950SOL OW 6092 3.028 3.344 1.022 -0.0030 0.1973 0.1563 + 1950SOL HW1 6093 3.105 3.332 1.078 0.3746 -0.9209 -0.6014 + 1950SOL HW2 6094 2.992 3.256 1.010 -0.8191 0.5865 -0.3190 + 1951SOL OW 6095 3.067 2.435 4.467 0.2404 0.1130 -0.1855 + 1951SOL HW1 6096 2.983 2.478 4.483 0.1796 -0.6769 1.6211 + 1951SOL HW2 6097 3.047 2.341 4.468 0.5796 -0.0390 -2.9832 + 1952SOL OW 6098 3.590 3.462 1.424 0.2949 0.0226 -0.8413 + 1952SOL HW1 6099 3.506 3.450 1.470 1.5734 2.6027 2.2991 + 1952SOL HW2 6100 3.600 3.556 1.416 2.9753 -0.2629 -1.1042 + 1953SOL OW 6101 2.110 3.734 1.210 -0.2552 0.0954 0.3909 + 1953SOL HW1 6102 2.107 3.707 1.302 -0.2591 0.3695 0.4725 + 1953SOL HW2 6103 2.187 3.790 1.204 1.0898 -1.8070 -0.3041 + 1954SOL OW 6104 3.694 2.607 2.389 0.0465 -0.4239 0.3700 + 1954SOL HW1 6105 3.681 2.646 2.303 1.1826 0.7440 0.7148 + 1954SOL HW2 6106 3.784 2.573 2.386 -0.2765 -1.3245 0.7324 + 1955SOL OW 6107 3.704 3.476 1.693 0.4592 -0.4167 0.6766 + 1955SOL HW1 6108 3.737 3.430 1.616 2.2858 2.0304 -0.0591 + 1955SOL HW2 6109 3.637 3.418 1.729 0.2063 -1.9986 -2.2388 + 1956SOL OW 6110 3.119 1.327 4.410 -0.4062 0.3950 0.2010 + 1956SOL HW1 6111 3.052 1.342 4.343 0.3409 -1.0983 -0.9154 + 1956SOL HW2 6112 3.180 1.266 4.369 -0.6052 -1.5666 2.6897 + 1957SOL OW 6113 1.874 2.703 4.440 -0.2197 -0.2071 -0.0102 + 1957SOL HW1 6114 1.925 2.653 4.377 1.1549 0.4842 0.5261 + 1957SOL HW2 6115 1.860 2.642 4.513 1.0953 0.0547 0.4658 + 1958SOL OW 6116 2.997 3.441 1.784 -0.3524 0.2899 0.5714 + 1958SOL HW1 6117 2.955 3.524 1.763 -1.1406 -0.2835 -0.1978 + 1958SOL HW2 6118 2.985 3.388 1.705 0.0890 -0.5755 1.0751 + 1959SOL OW 6119 2.063 3.356 0.047 0.0956 0.4681 0.0026 + 1959SOL HW1 6120 2.057 3.441 0.091 0.8046 0.6609 -0.2769 + 1959SOL HW2 6121 1.975 3.320 0.055 0.0514 0.7801 1.0194 + 1960SOL OW 6122 2.751 3.253 1.305 0.7006 0.1644 -0.7139 + 1960SOL HW1 6123 2.829 3.227 1.354 2.3237 0.9540 -2.7640 + 1960SOL HW2 6124 2.733 3.179 1.247 1.2929 0.8369 -1.7929 + 1961SOL OW 6125 2.729 2.310 1.485 -0.0536 0.3689 0.2180 + 1961SOL HW1 6126 2.702 2.221 1.466 0.9037 -0.5164 2.8578 + 1961SOL HW2 6127 2.797 2.301 1.551 0.1232 3.0519 0.4531 + 1962SOL OW 6128 0.511 2.490 0.279 -0.5301 -0.4326 -0.1142 + 1962SOL HW1 6129 0.548 2.578 0.270 -1.6772 -0.1315 -2.2379 + 1962SOL HW2 6130 0.537 2.445 0.198 0.9097 -2.3997 1.3914 + 1963SOL OW 6131 2.515 3.440 1.540 0.1180 -0.3927 -0.1558 + 1963SOL HW1 6132 2.481 3.458 1.628 -1.0883 -2.7003 -0.1198 + 1963SOL HW2 6133 2.489 3.516 1.488 -0.1594 0.4548 1.2057 + 1964SOL OW 6134 2.750 2.988 0.515 0.4088 -0.1167 -0.3192 + 1964SOL HW1 6135 2.796 3.062 0.475 0.0836 0.2597 -0.0057 + 1964SOL HW2 6136 2.682 2.965 0.452 -1.3092 1.6869 0.8279 + 1965SOL OW 6137 2.880 3.159 1.656 -0.0129 -0.0746 -0.2027 + 1965SOL HW1 6138 2.950 3.178 1.594 -0.0402 -0.8757 -0.4802 + 1965SOL HW2 6139 2.923 3.162 1.742 0.1899 0.2478 -0.3155 + 1966SOL OW 6140 2.362 3.506 1.127 -0.1273 -0.2130 0.4520 + 1966SOL HW1 6141 2.304 3.490 1.201 -0.0386 1.1422 0.8354 + 1966SOL HW2 6142 2.386 3.419 1.095 -1.5621 -0.7880 0.9181 + 1967SOL OW 6143 3.577 3.208 1.745 -0.0408 -0.0148 0.1962 + 1967SOL HW1 6144 3.492 3.210 1.701 0.4943 1.2745 -0.7972 + 1967SOL HW2 6145 3.555 3.196 1.838 -1.3559 1.3343 0.0769 + 1968SOL OW 6146 3.524 0.682 1.201 0.0229 0.3683 -0.6291 + 1968SOL HW1 6147 3.465 0.611 1.179 0.3213 0.0646 -0.4649 + 1968SOL HW2 6148 3.558 0.713 1.117 -0.1152 0.3196 -0.7017 + 1969SOL OW 6149 2.666 3.592 1.844 -0.6590 -0.6602 0.5298 + 1969SOL HW1 6150 2.682 3.557 1.932 -3.4172 -1.2911 0.8306 + 1969SOL HW2 6151 2.579 3.559 1.821 -0.9190 1.3523 -1.5106 + 1970SOL OW 6152 2.483 2.962 0.741 -0.4142 0.3589 -0.0090 + 1970SOL HW1 6153 2.408 2.993 0.691 -1.4168 0.8571 1.7680 + 1970SOL HW2 6154 2.559 2.996 0.693 -1.2839 -0.3437 -1.9452 + 1971SOL OW 6155 3.925 2.794 0.950 -0.0851 -0.3857 0.4247 + 1971SOL HW1 6156 3.848 2.741 0.932 -0.8209 0.7465 0.1814 + 1971SOL HW2 6157 3.993 2.758 0.892 -1.0454 0.0287 -0.9830 + 1972SOL OW 6158 3.142 2.062 3.787 -0.4534 -0.0274 -0.5687 + 1972SOL HW1 6159 3.186 2.037 3.869 0.5359 -0.1338 -1.1346 + 1972SOL HW2 6160 3.169 1.995 3.724 -0.8827 0.2969 -1.1009 + 1973SOL OW 6161 3.954 3.080 1.005 0.1345 0.6098 0.4503 + 1973SOL HW1 6162 3.894 3.060 0.933 1.1662 -0.1560 -0.2201 + 1973SOL HW2 6163 4.009 3.002 1.012 0.8887 1.2051 1.2147 + 1974SOL OW 6164 3.931 1.398 1.045 -0.0809 0.2045 0.6807 + 1974SOL HW1 6165 3.908 1.342 1.118 -0.0464 0.0023 0.5382 + 1974SOL HW2 6166 3.980 1.340 0.985 -1.6317 -0.0866 -0.3313 + 1975SOL OW 6167 3.688 1.787 0.792 -0.0875 -1.2247 0.1634 + 1975SOL HW1 6168 3.734 1.841 0.728 -0.7229 1.0186 1.5302 + 1975SOL HW2 6169 3.729 1.809 0.876 -1.2905 -1.8111 0.9218 + 1976SOL OW 6170 2.156 4.506 4.102 -0.0256 -0.6197 0.2360 + 1976SOL HW1 6171 2.189 4.594 4.121 1.3974 -0.8179 -1.2849 + 1976SOL HW2 6172 2.231 4.458 4.068 -0.9790 -2.2064 0.3076 + 1977SOL OW 6173 3.152 4.269 1.201 -0.2749 -0.7615 -0.3594 + 1977SOL HW1 6174 3.144 4.282 1.296 -0.4698 0.3981 -0.5316 + 1977SOL HW2 6175 3.181 4.354 1.168 1.8312 -1.7254 -1.0915 + 1978SOL OW 6176 1.820 3.786 2.052 0.4604 -0.1400 0.3737 + 1978SOL HW1 6177 1.831 3.710 1.995 0.2572 0.7536 -0.8690 + 1978SOL HW2 6178 1.732 3.776 2.088 0.0867 -0.0235 -0.4966 + 1979SOL OW 6179 3.602 2.424 3.653 0.2364 0.0720 0.3066 + 1979SOL HW1 6180 3.565 2.336 3.658 1.3291 -0.4695 -1.0453 + 1979SOL HW2 6181 3.550 2.475 3.715 -1.9067 -0.9707 -0.6010 + 1980SOL OW 6182 4.266 3.638 0.695 -0.0292 -0.5342 0.2733 + 1980SOL HW1 6183 4.332 3.701 0.724 1.2621 -3.2161 3.5221 + 1980SOL HW2 6184 4.195 3.646 0.759 -0.2118 -1.7722 0.2472 + 1981SOL OW 6185 2.282 3.272 0.803 -0.1050 0.2099 0.2150 + 1981SOL HW1 6186 2.249 3.182 0.801 0.3809 0.0176 0.8324 + 1981SOL HW2 6187 2.208 3.324 0.835 -0.5086 0.0923 -0.4991 + 1982SOL OW 6188 2.010 3.040 0.389 -0.0622 -0.0368 0.2204 + 1982SOL HW1 6189 2.038 3.111 0.331 1.2283 -0.3556 0.4188 + 1982SOL HW2 6190 1.928 3.008 0.352 1.1008 -0.7256 -1.8680 + 1983SOL OW 6191 2.169 3.396 1.304 0.4385 0.1225 0.1204 + 1983SOL HW1 6192 2.170 3.478 1.353 1.3181 0.0156 0.2916 + 1983SOL HW2 6193 2.077 3.381 1.283 0.5174 2.4715 -2.1464 + 1984SOL OW 6194 4.022 2.404 0.606 0.3716 0.2263 -0.5106 + 1984SOL HW1 6195 4.036 2.488 0.650 -1.3351 0.9781 -1.3435 + 1984SOL HW2 6196 3.927 2.394 0.603 0.5241 -0.9436 -1.8814 + 1985SOL OW 6197 1.055 0.233 1.122 0.1372 0.3538 -0.0534 + 1985SOL HW1 6198 1.074 0.227 1.028 -0.2432 2.7009 -0.3199 + 1985SOL HW2 6199 1.141 0.230 1.164 0.1689 -3.4606 -0.2408 + 1986SOL OW 6200 3.705 2.647 1.000 0.0090 -0.0289 0.2560 + 1986SOL HW1 6201 3.693 2.600 1.082 0.0359 1.5113 1.1450 + 1986SOL HW2 6202 3.616 2.664 0.969 -0.0640 2.0466 1.5100 + 1987SOL OW 6203 2.196 2.840 0.490 -0.8665 -0.3170 0.2949 + 1987SOL HW1 6204 2.166 2.828 0.580 -1.2223 0.1613 0.2385 + 1987SOL HW2 6205 2.155 2.921 0.461 0.6697 0.4717 0.2896 + 1988SOL OW 6206 3.214 3.434 1.410 -0.0149 0.0103 -0.4558 + 1988SOL HW1 6207 3.249 3.382 1.338 2.5200 -0.5644 1.1463 + 1988SOL HW2 6208 3.199 3.521 1.371 2.6460 0.1031 -1.3907 + 1989SOL OW 6209 3.149 2.727 1.250 0.6417 0.0970 0.7038 + 1989SOL HW1 6210 3.126 2.695 1.162 -0.6050 -0.2553 1.1435 + 1989SOL HW2 6211 3.243 2.741 1.246 0.7085 -0.5621 -0.4923 + 1990SOL OW 6212 3.383 1.523 0.593 0.1633 0.2844 0.1905 + 1990SOL HW1 6213 3.321 1.596 0.581 -0.5134 0.0544 2.0997 + 1990SOL HW2 6214 3.385 1.510 0.688 0.5004 -2.0059 -0.1181 + 1991SOL OW 6215 1.864 4.258 0.907 -0.2892 0.3090 0.0782 + 1991SOL HW1 6216 1.941 4.274 0.851 -0.7618 -0.5812 -0.8551 + 1991SOL HW2 6217 1.825 4.178 0.871 -2.3884 1.4479 -0.2543 + 1992SOL OW 6218 3.358 3.476 0.180 0.5954 0.2593 0.0586 + 1992SOL HW1 6219 3.366 3.400 0.122 1.3490 -0.5869 1.2347 + 1992SOL HW2 6220 3.351 3.438 0.268 -0.7104 1.5138 0.5094 + 1993SOL OW 6221 3.662 2.228 3.982 -0.6571 0.4595 0.6566 + 1993SOL HW1 6222 3.643 2.194 3.894 1.1235 1.1161 -0.0242 + 1993SOL HW2 6223 3.586 2.280 4.005 -1.5816 -0.5486 -0.0756 + 1994SOL OW 6224 3.187 1.919 3.536 -0.2620 -0.7725 0.6706 + 1994SOL HW1 6225 3.270 1.954 3.504 -0.7446 -1.0726 -0.9365 + 1994SOL HW2 6226 3.183 1.830 3.501 -1.3117 -0.7147 0.6408 + 1995SOL OW 6227 0.272 1.117 1.241 -0.6437 -0.2436 -0.3405 + 1995SOL HW1 6228 0.241 1.026 1.243 -0.4632 -0.3134 -0.6651 + 1995SOL HW2 6229 0.269 1.146 1.332 -0.0012 -0.8120 -0.1376 + 1996SOL OW 6230 2.144 2.838 0.129 0.1229 -0.6586 -0.4939 + 1996SOL HW1 6231 2.179 2.749 0.140 0.8699 -0.5140 -1.6655 + 1996SOL HW2 6232 2.197 2.892 0.187 1.7221 -0.4713 -2.1180 + 1997SOL OW 6233 2.379 3.146 0.513 -0.2377 0.0736 -0.0330 + 1997SOL HW1 6234 2.466 3.181 0.498 -0.9506 0.8051 -2.8634 + 1997SOL HW2 6235 2.331 3.218 0.554 -0.2778 0.6604 -1.0956 + 1998SOL OW 6236 2.844 3.433 2.672 -0.5838 0.1035 -0.4693 + 1998SOL HW1 6237 2.785 3.373 2.626 1.3716 -0.3045 -2.4883 + 1998SOL HW2 6238 2.928 3.423 2.628 0.3629 2.6302 0.6866 + 1999SOL OW 6239 3.994 4.364 2.039 0.0640 0.5714 0.0043 + 1999SOL HW1 6240 4.018 4.315 2.118 2.4378 2.2595 0.3836 + 1999SOL HW2 6241 3.922 4.420 2.066 -1.1478 -1.0367 0.1612 + 2000SOL OW 6242 3.406 2.647 3.127 0.2987 0.4171 -0.2707 + 2000SOL HW1 6243 3.338 2.605 3.075 0.6150 -0.4845 0.0359 + 2000SOL HW2 6244 3.473 2.672 3.063 0.4168 -0.1552 -0.3685 + 2001SOL OW 6245 2.023 2.883 2.556 0.2550 -0.2359 0.2651 + 2001SOL HW1 6246 2.115 2.879 2.532 -0.0972 0.2123 -1.2140 + 2001SOL HW2 6247 1.991 2.964 2.517 -0.4451 0.3308 1.9634 + 2002SOL OW 6248 3.438 2.695 3.859 0.0797 0.1837 0.1271 + 2002SOL HW1 6249 3.363 2.737 3.900 -1.2835 -0.5840 -1.5521 + 2002SOL HW2 6250 3.405 2.660 3.776 2.0105 -1.1487 -0.1238 + 2003SOL OW 6251 3.110 2.669 4.133 -0.0268 0.8234 0.2927 + 2003SOL HW1 6252 3.103 2.737 4.200 -0.2691 -0.0611 1.1741 + 2003SOL HW2 6253 3.151 2.713 4.058 -0.5785 2.0483 0.6927 + 2004SOL OW 6254 1.525 2.637 3.153 0.0753 0.5662 -0.0752 + 2004SOL HW1 6255 1.519 2.719 3.105 0.7625 -0.0138 -1.1875 + 2004SOL HW2 6256 1.516 2.662 3.245 -2.4862 1.5525 -0.5611 + 2005SOL OW 6257 3.079 3.396 2.326 -0.4373 0.4195 -0.7935 + 2005SOL HW1 6258 3.089 3.477 2.276 -0.2683 -0.8985 -2.9581 + 2005SOL HW2 6259 3.004 3.352 2.287 1.5125 -2.0572 -1.9330 + 2006SOL OW 6260 1.481 2.113 3.979 -0.3215 0.1999 -0.5381 + 2006SOL HW1 6261 1.411 2.177 3.962 1.6289 2.3866 -0.6747 + 2006SOL HW2 6262 1.557 2.167 3.999 1.6504 -2.1246 -1.6172 + 2007SOL OW 6263 2.868 2.854 2.799 0.0514 -0.1603 0.1998 + 2007SOL HW1 6264 2.928 2.784 2.774 -0.3913 -0.5181 0.1289 + 2007SOL HW2 6265 2.852 2.840 2.892 -0.2023 -0.2835 0.1394 + 2008SOL OW 6266 1.038 3.993 1.671 -0.1678 0.0521 0.5339 + 2008SOL HW1 6267 0.944 3.988 1.657 0.2237 0.0737 -2.4105 + 2008SOL HW2 6268 1.061 4.084 1.653 0.4654 -0.0243 0.9161 + 2009SOL OW 6269 3.786 3.027 3.600 -0.4591 0.3165 0.4859 + 2009SOL HW1 6270 3.745 2.964 3.659 -1.4423 0.0699 -0.4391 + 2009SOL HW2 6271 3.788 2.982 3.515 -4.7538 2.9079 -1.1391 + 2010SOL OW 6272 1.419 4.178 3.003 -0.1907 -0.3910 -0.1156 + 2010SOL HW1 6273 1.384 4.132 2.928 -2.5495 0.0826 0.6573 + 2010SOL HW2 6274 1.441 4.109 3.066 1.4354 -0.7609 -1.0625 + 2011SOL OW 6275 2.092 3.174 4.128 0.6480 -0.6773 0.2768 + 2011SOL HW1 6276 2.043 3.168 4.210 1.2146 -0.9196 0.6021 + 2011SOL HW2 6277 2.149 3.097 4.128 0.2813 -0.9539 -0.5919 + 2012SOL OW 6278 2.216 3.000 1.083 -0.0172 -0.2294 0.0758 + 2012SOL HW1 6279 2.267 3.074 1.114 -1.1855 0.8996 -0.6321 + 2012SOL HW2 6280 2.151 2.985 1.152 -0.6168 0.2644 -0.3732 + 2013SOL OW 6281 3.154 2.167 2.760 -0.7663 0.0516 -0.6407 + 2013SOL HW1 6282 3.092 2.129 2.823 -0.9991 -2.4355 -2.2958 + 2013SOL HW2 6283 3.098 2.215 2.698 -0.7976 0.0840 -0.5872 + 2014SOL OW 6284 3.778 3.432 3.271 0.0641 -0.1175 -0.5843 + 2014SOL HW1 6285 3.771 3.383 3.353 -0.4943 2.2349 0.8376 + 2014SOL HW2 6286 3.699 3.410 3.222 -0.0945 -0.7600 -0.0431 + 2015SOL OW 6287 4.030 2.379 3.755 0.1070 -0.1090 -0.2534 + 2015SOL HW1 6288 3.974 2.345 3.685 -1.0391 0.0298 0.5816 + 2015SOL HW2 6289 4.070 2.302 3.794 -1.8432 -0.4744 1.0968 + 2016SOL OW 6290 3.240 1.453 2.637 -0.2570 -0.2600 0.1790 + 2016SOL HW1 6291 3.187 1.435 2.560 -1.0182 -0.6772 0.7939 + 2016SOL HW2 6292 3.204 1.534 2.672 -0.0433 -0.1781 0.2069 + 2017SOL OW 6293 3.239 3.146 2.938 -0.0197 -0.4170 0.6284 + 2017SOL HW1 6294 3.253 3.056 2.969 -1.0021 -0.6999 0.2778 + 2017SOL HW2 6295 3.144 3.152 2.925 -0.0375 0.8593 1.2182 + 2018SOL OW 6296 1.654 3.180 2.988 0.2862 -0.2028 -0.6839 + 2018SOL HW1 6297 1.606 3.257 2.957 -1.5526 -0.2099 1.9464 + 2018SOL HW2 6298 1.728 3.216 3.037 -0.1194 -0.1029 -0.1383 + 2019SOL OW 6299 3.181 3.147 2.254 0.0580 0.4328 0.9907 + 2019SOL HW1 6300 3.269 3.147 2.292 0.8689 -0.0580 -0.8143 + 2019SOL HW2 6301 3.158 3.240 2.249 -0.0300 0.5104 2.5634 + 2020SOL OW 6302 2.171 4.288 0.082 0.0056 0.6708 0.0531 + 2020SOL HW1 6303 2.081 4.270 0.055 -0.2659 0.7300 0.8809 + 2020SOL HW2 6304 2.190 4.374 0.045 0.2890 -0.0515 -1.4812 + 2021SOL OW 6305 0.108 2.567 1.712 0.6957 0.4157 0.1893 + 2021SOL HW1 6306 0.133 2.510 1.640 3.0455 0.4967 0.9223 + 2021SOL HW2 6307 0.118 2.656 1.678 0.6918 0.4390 0.2477 + 2022SOL OW 6308 3.776 3.730 3.435 0.5835 -0.2452 -0.0091 + 2022SOL HW1 6309 3.705 3.767 3.382 1.2220 -0.5380 -1.0813 + 2022SOL HW2 6310 3.856 3.757 3.389 1.1169 -1.2478 0.3320 + 2023SOL OW 6311 2.825 2.084 2.662 0.2240 0.3994 0.1676 + 2023SOL HW1 6312 2.899 2.026 2.640 0.4560 1.1875 -1.1469 + 2023SOL HW2 6313 2.767 2.029 2.714 1.4657 -0.4037 0.7422 + 2024SOL OW 6314 3.815 3.465 3.863 0.0380 -0.5703 -0.2567 + 2024SOL HW1 6315 3.872 3.400 3.904 -1.5460 -0.4979 2.2015 + 2024SOL HW2 6316 3.867 3.502 3.792 2.2485 -2.0098 0.5607 + 2025SOL OW 6317 2.985 4.164 2.622 0.1224 0.2256 -0.0462 + 2025SOL HW1 6318 3.020 4.253 2.616 -1.4324 1.2375 3.9437 + 2025SOL HW2 6319 2.893 4.173 2.594 -0.3468 0.1449 1.4272 + 2026SOL OW 6320 3.489 2.924 3.003 -0.0374 0.0010 -0.1064 + 2026SOL HW1 6321 3.411 2.902 2.952 -0.1790 -1.7495 0.8344 + 2026SOL HW2 6322 3.548 2.850 2.989 0.4465 0.1276 1.2370 + 2027SOL OW 6323 2.607 2.575 3.883 -0.4443 0.2219 -0.1129 + 2027SOL HW1 6324 2.557 2.645 3.926 -0.2063 1.2071 -1.3982 + 2027SOL HW2 6325 2.603 2.501 3.944 -1.2777 1.1366 0.9599 + 2028SOL OW 6326 2.922 2.081 3.563 -0.2074 0.0066 -0.4019 + 2028SOL HW1 6327 2.886 2.151 3.617 0.8241 0.4869 -0.3274 + 2028SOL HW2 6328 3.017 2.092 3.570 -0.0594 0.0970 -2.3414 + 2029SOL OW 6329 1.738 4.269 2.894 -0.0891 0.5328 0.1461 + 2029SOL HW1 6330 1.730 4.314 2.977 -1.2470 0.0911 0.2798 + 2029SOL HW2 6331 1.756 4.338 2.830 -2.6552 1.2993 0.2189 + 2030SOL OW 6332 1.763 3.619 3.958 -0.5856 0.6646 0.4259 + 2030SOL HW1 6333 1.743 3.616 3.864 -0.7125 0.2405 0.4658 + 2030SOL HW2 6334 1.677 3.626 4.000 -0.7103 -1.7778 0.6253 + 2031SOL OW 6335 4.253 1.839 4.403 0.0352 -0.9633 0.1687 + 2031SOL HW1 6336 4.233 1.745 4.403 -1.6531 -0.6306 1.4323 + 2031SOL HW2 6337 4.171 1.881 4.377 0.0261 0.2916 2.1318 + 2032SOL OW 6338 3.618 3.220 2.504 0.8327 -0.5038 0.3631 + 2032SOL HW1 6339 3.634 3.295 2.561 1.4551 -1.0843 0.9627 + 2032SOL HW2 6340 3.702 3.204 2.461 0.0662 0.6970 -1.6775 + 2033SOL OW 6341 3.940 2.925 2.968 -0.5374 -0.2772 -0.0623 + 2033SOL HW1 6342 3.939 2.965 2.881 -2.3866 -1.0864 -0.4295 + 2033SOL HW2 6343 3.869 2.967 3.015 0.4356 0.1239 1.0565 + 2034SOL OW 6344 4.074 4.018 3.510 0.5973 -0.5988 -0.3320 + 2034SOL HW1 6345 4.168 4.022 3.525 0.5314 -0.7463 0.1195 + 2034SOL HW2 6346 4.063 3.951 3.443 0.7862 -0.7951 -0.1646 + 2035SOL OW 6347 4.154 2.495 2.923 0.2878 -0.0343 0.0717 + 2035SOL HW1 6348 4.087 2.453 2.977 -0.6996 0.3638 -0.8081 + 2035SOL HW2 6349 4.232 2.441 2.934 -0.5110 -1.1772 0.2127 + 2036SOL OW 6350 2.701 3.273 3.343 0.2579 -0.0895 -0.2923 + 2036SOL HW1 6351 2.703 3.364 3.371 -1.0693 0.2057 -1.1224 + 2036SOL HW2 6352 2.790 3.241 3.358 0.4505 1.0322 0.9994 + 2037SOL OW 6353 3.604 2.487 3.370 -0.2146 0.1759 -0.0724 + 2037SOL HW1 6354 3.571 2.577 3.363 -0.7918 0.0439 0.8551 + 2037SOL HW2 6355 3.601 2.468 3.464 1.4150 -0.2541 -0.0967 + 2038SOL OW 6356 2.978 2.920 0.256 -1.0170 0.6124 0.3722 + 2038SOL HW1 6357 2.890 2.948 0.228 -1.9005 -1.2459 1.2142 + 2038SOL HW2 6358 3.033 2.996 0.238 -2.4797 1.2577 -1.6666 + 2039SOL OW 6359 3.354 3.261 1.582 0.4215 0.1716 0.7384 + 2039SOL HW1 6360 3.314 3.334 1.535 0.8698 0.2031 0.4115 + 2039SOL HW2 6361 3.285 3.194 1.584 0.3702 0.2093 0.1406 + 2040SOL OW 6362 1.920 2.181 3.352 -0.2661 0.0080 -0.1663 + 2040SOL HW1 6363 2.014 2.196 3.340 -0.4125 0.8185 -0.3152 + 2040SOL HW2 6364 1.900 2.217 3.438 -0.5312 0.2621 -0.3318 + 2041SOL OW 6365 3.368 2.845 1.477 0.1727 0.0869 0.3171 + 2041SOL HW1 6366 3.413 2.903 1.415 0.0425 1.4472 1.4688 + 2041SOL HW2 6367 3.437 2.815 1.536 0.2108 -0.8278 -0.1805 + 2042SOL OW 6368 2.682 4.570 1.509 0.0699 0.4728 -0.5834 + 2042SOL HW1 6369 2.730 4.568 1.592 0.6614 0.0352 -0.9377 + 2042SOL HW2 6370 2.667 4.663 1.492 0.3642 0.5866 -0.2273 + 2043SOL OW 6371 2.168 3.680 2.657 0.0846 0.1833 0.3212 + 2043SOL HW1 6372 2.135 3.729 2.733 2.1529 3.1703 -0.6462 + 2043SOL HW2 6373 2.256 3.653 2.682 -0.1642 -1.0839 -0.0877 + 2044SOL OW 6374 3.357 4.071 2.639 0.0810 0.0602 0.1993 + 2044SOL HW1 6375 3.306 4.015 2.697 0.2678 -0.5015 -0.1762 + 2044SOL HW2 6376 3.427 4.015 2.607 0.0670 0.4126 -0.4530 + 2045SOL OW 6377 2.843 0.723 3.592 0.0820 0.5716 -0.3863 + 2045SOL HW1 6378 2.932 0.738 3.562 -0.6915 2.2953 -1.9299 + 2045SOL HW2 6379 2.789 0.733 3.513 -1.5243 -0.0182 0.5982 + 2046SOL OW 6380 2.844 2.320 2.809 0.2194 -0.0261 0.1856 + 2046SOL HW1 6381 2.873 2.363 2.728 1.7722 -0.6495 0.3767 + 2046SOL HW2 6382 2.806 2.237 2.780 0.6227 -0.1750 0.0791 + 2047SOL OW 6383 2.801 0.109 3.242 -0.1285 -0.0634 -0.2020 + 2047SOL HW1 6384 2.836 0.195 3.265 -0.2376 0.0110 -0.3105 + 2047SOL HW2 6385 2.751 0.082 3.319 1.5305 -0.9098 0.5934 + 2048SOL OW 6386 3.619 2.600 4.034 -0.4173 -0.4842 -0.0466 + 2048SOL HW1 6387 3.552 2.626 3.971 -0.1854 0.8464 0.2424 + 2048SOL HW2 6388 3.693 2.657 4.014 -0.2976 -0.1378 1.3435 + 2049SOL OW 6389 1.646 3.779 1.774 -0.1473 0.1435 0.0547 + 2049SOL HW1 6390 1.719 3.785 1.712 -0.0582 0.3757 0.1804 + 2049SOL HW2 6391 1.575 3.828 1.732 -0.9296 -1.8584 -1.0430 + 2050SOL OW 6392 3.273 3.550 2.156 0.2678 0.5435 0.1088 + 2050SOL HW1 6393 3.234 3.481 2.101 0.4141 0.5541 -0.0067 + 2050SOL HW2 6394 3.207 3.619 2.157 -0.8462 -0.4997 2.0297 + 2051SOL OW 6395 3.232 4.103 4.415 -0.5514 -0.1470 -0.0015 + 2051SOL HW1 6396 3.160 4.151 4.455 0.1160 0.2165 0.7734 + 2051SOL HW2 6397 3.218 4.012 4.442 -1.6159 -0.3419 -1.1825 + 2052SOL OW 6398 2.584 3.586 2.520 0.0378 0.0303 0.3851 + 2052SOL HW1 6399 2.553 3.596 2.610 -0.9215 0.0729 0.0572 + 2052SOL HW2 6400 2.517 3.629 2.467 1.1113 0.8906 -0.2755 + 2053SOL OW 6401 2.795 3.212 2.464 1.0448 0.3269 0.4404 + 2053SOL HW1 6402 2.869 3.173 2.417 1.5408 1.6803 0.0564 + 2053SOL HW2 6403 2.758 3.140 2.515 2.6741 -0.3641 0.6955 + 2054SOL OW 6404 1.813 3.792 2.748 -0.9665 0.3612 0.4416 + 2054SOL HW1 6405 1.812 3.815 2.655 1.3941 -0.3541 0.1960 + 2054SOL HW2 6406 1.779 3.703 2.751 1.1698 -0.5073 -0.0597 + 2055SOL OW 6407 1.782 1.643 3.145 0.0201 -0.2013 0.0077 + 2055SOL HW1 6408 1.873 1.669 3.159 0.3790 -1.6313 0.4589 + 2055SOL HW2 6409 1.732 1.693 3.209 0.5165 0.4053 -0.0766 + 2056SOL OW 6410 0.027 2.565 2.591 -0.1772 -0.8317 0.7204 + 2056SOL HW1 6411 0.088 2.537 2.660 0.0610 1.1178 1.3231 + 2056SOL HW2 6412 0.080 2.564 2.511 0.7493 1.1405 1.2873 + 2057SOL OW 6413 3.171 1.713 2.719 0.0765 0.7598 -0.1080 + 2057SOL HW1 6414 3.247 1.767 2.698 -0.7646 1.2516 -1.9617 + 2057SOL HW2 6415 3.096 1.772 2.713 -0.3184 0.8105 3.8285 + 2058SOL OW 6416 3.048 2.427 4.023 -0.4109 -0.2583 0.5044 + 2058SOL HW1 6417 3.121 2.407 3.965 -2.0982 1.3101 -2.2532 + 2058SOL HW2 6418 3.068 2.513 4.059 -0.7813 0.0535 -0.0404 + 2059SOL OW 6419 1.922 3.336 1.237 0.1300 -0.2117 0.9054 + 2059SOL HW1 6420 1.926 3.268 1.170 -0.7684 -0.8530 1.4939 + 2059SOL HW2 6421 1.828 3.348 1.254 0.3871 -2.1348 4.1232 + 2060SOL OW 6422 3.771 2.497 3.115 0.9274 -0.0688 0.2985 + 2060SOL HW1 6423 3.707 2.468 3.180 -0.1688 -0.1068 -0.7694 + 2060SOL HW2 6424 3.818 2.417 3.090 -0.2718 -0.4845 -0.6838 + 2061SOL OW 6425 3.048 3.777 2.674 -0.0505 0.9595 -0.0408 + 2061SOL HW1 6426 3.061 3.808 2.584 1.2946 -1.1727 -0.6405 + 2061SOL HW2 6427 2.956 3.751 2.677 -0.3814 2.0725 -0.4695 + 2062SOL OW 6428 2.299 2.791 2.574 -0.2398 -0.0212 0.2156 + 2062SOL HW1 6429 2.293 2.746 2.658 -0.0858 -1.7560 -0.6846 + 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2731SOL HW2 8437 0.695 2.457 1.441 -0.1186 -1.4971 -0.3702 + 2732SOL OW 8438 4.190 3.304 0.002 0.3493 0.1156 -0.0883 + 2732SOL HW1 8439 4.108 3.302 0.051 0.0730 -2.0760 -0.6033 + 2732SOL HW2 8440 4.255 3.335 0.065 -0.8732 2.0665 0.2746 + 2733SOL OW 8441 0.278 3.394 2.578 0.2600 0.1084 -0.0981 + 2733SOL HW1 8442 0.321 3.360 2.656 1.4185 2.6417 0.4132 + 2733SOL HW2 8443 0.316 3.343 2.506 0.5327 -0.9901 0.8080 + 2734SOL OW 8444 0.273 2.696 1.026 -0.8060 0.7202 -0.7331 + 2734SOL HW1 8445 0.231 2.635 1.087 1.6055 -0.6640 -0.4235 + 2734SOL HW2 8446 0.299 2.642 0.951 1.7494 1.2420 -0.2546 + 2735SOL OW 8447 3.910 2.450 2.341 -0.3598 0.0826 0.1727 + 2735SOL HW1 8448 3.995 2.425 2.306 0.6991 1.3572 1.7357 + 2735SOL HW2 8449 3.925 2.462 2.435 -2.1843 0.6324 0.4249 + 2736SOL OW 8450 4.473 2.550 3.506 0.3570 -0.4967 0.4095 + 2736SOL HW1 8451 4.437 2.639 3.511 0.3496 -0.2747 -2.6000 + 2736SOL HW2 8452 4.557 2.556 3.553 -0.2226 0.7510 1.3391 + 2737SOL OW 8453 3.823 2.856 4.467 0.4342 0.1946 -0.2619 + 2737SOL HW1 8454 3.740 2.866 4.421 -0.0470 0.9255 0.7619 + 2737SOL HW2 8455 3.883 2.914 4.420 -0.1728 1.2844 0.3031 + 2738SOL OW 8456 0.025 2.511 0.453 -0.3968 -0.2550 -0.6216 + 2738SOL HW1 8457 0.057 2.428 0.419 0.7274 -0.0773 -0.0202 + 2738SOL HW2 8458 0.076 2.578 0.407 2.3352 -0.0473 2.5240 + 2739SOL OW 8459 0.343 3.136 0.543 -0.1602 -0.1120 -0.3080 + 2739SOL HW1 8460 0.330 3.134 0.449 0.9956 -1.4284 -0.4555 + 2739SOL HW2 8461 0.272 3.083 0.579 -0.9472 0.8696 -0.3726 + 2740SOL OW 8462 4.094 2.652 0.742 -0.2644 0.2653 -0.2174 + 2740SOL HW1 8463 4.118 2.696 0.661 -1.6484 -0.8252 -1.2351 + 2740SOL HW2 8464 4.163 2.677 0.804 -0.3210 2.7985 -1.1193 + 2741SOL OW 8465 4.319 3.334 0.720 -0.8049 -0.9438 -0.4054 + 2741SOL HW1 8466 4.309 3.426 0.695 1.1616 -1.3113 -2.7007 + 2741SOL HW2 8467 4.255 3.321 0.790 -2.1793 1.7614 -1.1037 + 2742SOL OW 8468 3.619 3.586 0.126 -0.1917 0.3011 -0.5003 + 2742SOL HW1 8469 3.526 3.564 0.139 0.4685 -2.2361 0.3043 + 2742SOL HW2 8470 3.624 3.616 0.035 -1.7714 0.2876 -0.6061 + 2743SOL OW 8471 4.372 1.741 1.623 -0.1769 0.7568 0.1335 + 2743SOL HW1 8472 4.279 1.761 1.617 -0.4646 -0.3598 0.8884 + 2743SOL HW2 8473 4.377 1.664 1.678 1.4445 2.7004 2.8263 + 2744SOL OW 8474 0.100 3.946 4.325 -0.2236 0.4795 0.2285 + 2744SOL HW1 8475 0.081 4.033 4.361 -0.8399 -0.7183 2.8930 + 2744SOL HW2 8476 0.026 3.929 4.266 -0.1110 1.7253 -0.3097 + 2745SOL OW 8477 0.574 3.003 0.597 0.5518 -0.4086 -0.0042 + 2745SOL HW1 8478 0.490 3.036 0.567 1.9806 1.0362 -2.6310 + 2745SOL HW2 8479 0.563 2.989 0.691 -1.7433 2.4856 0.2106 + 2746SOL OW 8480 0.119 3.063 1.119 0.4423 0.2640 -0.1868 + 2746SOL HW1 8481 0.094 3.044 1.209 0.2748 1.1524 -0.0414 + 2746SOL HW2 8482 0.070 2.999 1.067 1.3084 -0.9117 0.4091 + 2747SOL OW 8483 3.984 1.949 2.652 -0.2885 -0.3933 0.2093 + 2747SOL HW1 8484 3.917 1.964 2.585 0.3370 -0.1179 -0.3604 + 2747SOL HW2 8485 4.035 1.876 2.618 -0.8795 -1.2236 1.0946 + 2748SOL OW 8486 0.051 0.414 0.099 -0.1274 0.0284 0.2996 + 2748SOL HW1 8487 -0.030 0.381 0.059 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4.343 3.467 1.003 -0.1008 -0.0135 -0.5542 + 2754SOL HW1 8505 4.397 3.395 0.969 0.8263 1.2326 -1.7528 + 2754SOL HW2 8506 4.368 3.474 1.095 1.9181 0.6399 -1.1251 + 2755SOL OW 8507 1.040 3.300 0.513 -0.3585 0.3795 -0.3345 + 2755SOL HW1 8508 0.948 3.309 0.538 -0.5357 0.2384 -0.9226 + 2755SOL HW2 8509 1.084 3.373 0.555 -0.8676 0.8874 -0.6776 + 2756SOL OW 8510 0.758 4.403 0.348 0.3250 0.4836 0.3309 + 2756SOL HW1 8511 0.713 4.320 0.363 -0.3395 0.9031 0.6746 + 2756SOL HW2 8512 0.688 4.465 0.332 0.7964 1.1089 0.6798 + 2757SOL OW 8513 4.553 2.257 1.499 -0.4738 0.6046 0.2536 + 2757SOL HW1 8514 4.473 2.267 1.551 -0.8948 -1.2189 -0.0099 + 2757SOL HW2 8515 4.530 2.194 1.431 1.1394 0.1716 0.0834 + 2758SOL OW 8516 4.503 2.667 0.743 -0.0753 0.3917 0.2656 + 2758SOL HW1 8517 4.468 2.629 0.823 -1.9769 -1.0091 -1.1960 + 2758SOL HW2 8518 4.482 2.604 0.674 3.7389 0.3586 -1.0009 + 2759SOL OW 8519 1.330 3.655 0.837 0.1044 -0.4352 -0.2096 + 2759SOL HW1 8520 1.398 3.712 0.873 1.7789 -2.3418 -0.2421 + 2759SOL HW2 8521 1.265 3.647 0.907 0.9823 -0.2797 0.6365 + 2760SOL OW 8522 4.400 0.933 0.819 -0.1537 0.2760 -0.0276 + 2760SOL HW1 8523 4.444 1.014 0.792 1.4857 -0.0733 1.4730 + 2760SOL HW2 8524 4.386 0.885 0.737 0.2516 1.4135 -0.7737 + 2761SOL OW 8525 4.246 1.852 0.304 -0.4416 0.3633 -0.1080 + 2761SOL HW1 8526 4.252 1.947 0.319 0.1039 -0.0054 2.3373 + 2761SOL HW2 8527 4.317 1.833 0.242 -0.7461 1.5890 -0.8531 + 2762SOL OW 8528 2.608 1.465 3.797 -0.0953 0.0267 0.2705 + 2762SOL HW1 8529 2.591 1.535 3.860 -0.3361 -0.2092 0.4697 + 2762SOL HW2 8530 2.528 1.460 3.745 -0.1929 -0.3015 0.4513 + 2763SOL OW 8531 4.445 3.165 0.428 0.5049 -0.3197 0.1210 + 2763SOL HW1 8532 4.430 3.095 0.491 -0.6059 -0.3860 -0.1963 + 2763SOL HW2 8533 4.369 3.223 0.438 1.3076 0.7266 0.2298 + 2764SOL OW 8534 2.794 1.944 0.911 -0.1325 -0.1919 -0.2506 + 2764SOL HW1 8535 2.722 1.946 0.974 0.8242 0.7059 0.8345 + 2764SOL HW2 8536 2.869 1.910 0.961 0.4308 -0.2326 -1.1064 + 2765SOL OW 8537 4.507 2.297 0.041 -0.1221 0.5797 -0.5757 + 2765SOL HW1 8538 4.424 2.274 0.001 -0.2904 -2.1093 1.1936 + 2765SOL HW2 8539 4.484 2.346 0.120 0.0679 1.6950 -1.1957 + 2766SOL OW 8540 4.418 1.711 0.619 -0.4009 -0.2938 0.2848 + 2766SOL HW1 8541 4.354 1.651 0.580 -1.0810 1.6483 -1.6690 + 2766SOL HW2 8542 4.482 1.727 0.549 0.1623 0.7140 1.0246 + 2767SOL OW 8543 3.895 1.545 4.324 0.0336 -0.3478 -0.3474 + 2767SOL HW1 8544 3.914 1.452 4.333 0.6368 -0.1766 0.1519 + 2767SOL HW2 8545 3.877 1.575 4.413 -1.7811 -0.3311 -0.7025 + 2768SOL OW 8546 0.244 2.022 1.140 -0.1482 -0.1412 -0.4803 + 2768SOL HW1 8547 0.223 1.977 1.058 0.2100 -2.1460 0.4875 + 2768SOL HW2 8548 0.279 2.106 1.113 -0.4372 -0.6098 -2.3840 + 2769SOL OW 8549 3.490 3.754 1.473 0.5098 0.2040 0.0093 + 2769SOL HW1 8550 3.517 3.842 1.448 -0.4307 0.9165 1.4643 + 2769SOL HW2 8551 3.395 3.755 1.465 0.5201 -0.8156 -0.3579 + 2770SOL OW 8552 4.049 3.616 1.606 -0.0957 -0.4124 0.2513 + 2770SOL HW1 8553 3.986 3.688 1.608 1.0537 0.6054 -0.0193 + 2770SOL HW2 8554 4.110 3.636 1.677 1.2518 -0.1893 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2.376 1.397 0.2737 -0.3874 0.9047 + 2788SOL OW 8606 2.127 3.464 0.921 0.1916 -0.0049 -0.1539 + 2788SOL HW1 8607 2.106 3.538 0.863 3.6163 -0.7524 -2.4969 + 2788SOL HW2 8608 2.167 3.505 0.998 1.1840 0.6920 -1.0215 + 2789SOL OW 8609 3.878 2.533 1.919 -0.0140 0.0620 -0.5035 + 2789SOL HW1 8610 3.821 2.491 1.984 0.4738 2.6534 1.6918 + 2789SOL HW2 8611 3.959 2.482 1.921 -0.6079 -0.8867 -0.3229 + 2790SOL OW 8612 3.265 2.614 0.029 0.3347 0.1059 -0.4220 + 2790SOL HW1 8613 3.213 2.576 -0.042 -0.1789 -0.2131 0.1217 + 2790SOL HW2 8614 3.229 2.574 0.108 -1.1770 2.7703 0.2997 + 2791SOL OW 8615 4.425 3.176 1.476 0.2410 -0.4826 -0.2118 + 2791SOL HW1 8616 4.366 3.103 1.495 0.0699 0.0361 1.2815 + 2791SOL HW2 8617 4.403 3.242 1.542 -0.5147 1.4500 -2.3271 + 2792SOL OW 8618 4.058 3.010 1.636 -0.1433 -0.3924 0.3088 + 2792SOL HW1 8619 4.095 3.098 1.629 -0.3002 -0.1601 2.0648 + 2792SOL HW2 8620 3.973 3.015 1.592 0.3081 0.0546 -0.5098 + 2793SOL OW 8621 3.449 2.646 0.863 -0.5138 -0.0350 0.2544 + 2793SOL HW1 8622 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8639 0.293 3.488 0.072 0.5705 -0.1289 -0.1518 + 2799SOL HW1 8640 0.313 3.572 0.114 0.8205 -0.5307 0.5512 + 2799SOL HW2 8641 0.307 3.504 -0.021 2.9309 -0.0208 0.1755 + 2800SOL OW 8642 3.768 2.436 0.465 0.5563 -0.1890 -0.3701 + 2800SOL HW1 8643 3.717 2.479 0.534 -1.0603 -1.3064 -0.8386 + 2800SOL HW2 8644 3.739 2.477 0.384 -0.4319 -1.5831 -0.7451 + 2801SOL OW 8645 3.882 3.601 0.230 -0.0219 0.7386 -0.2438 + 2801SOL HW1 8646 3.799 3.631 0.194 -0.2076 0.8033 0.2454 + 2801SOL HW2 8647 3.885 3.637 0.319 0.6506 0.9728 -0.3524 + 2802SOL OW 8648 4.329 2.320 1.098 -0.1264 -0.1385 -0.3278 + 2802SOL HW1 8649 4.305 2.285 1.184 0.9080 2.2371 1.0023 + 2802SOL HW2 8650 4.245 2.331 1.053 -0.7915 -0.2768 0.8462 + 2803SOL OW 8651 0.172 3.459 0.980 0.2061 0.3343 0.2314 + 2803SOL HW1 8652 0.168 3.551 1.005 1.3957 0.3093 0.5459 + 2803SOL HW2 8653 0.188 3.412 1.063 -1.2126 -0.2339 0.1976 + 2804SOL OW 8654 3.894 3.529 3.602 0.1910 -0.5346 -0.2996 + 2804SOL HW1 8655 3.863 3.585 3.531 -3.1192 -0.4345 1.1015 + 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3.433 1.861 3.297 0.7437 0.2671 0.1328 + 2900SOL HW2 8944 3.496 1.829 3.163 -0.8651 1.2251 -0.8672 + 2901SOL OW 8945 3.818 2.501 4.253 0.8023 -0.0615 0.2536 + 2901SOL HW1 8946 3.824 2.446 4.175 1.4040 -0.0816 0.3132 + 2901SOL HW2 8947 3.754 2.456 4.309 -3.0344 2.2725 -2.1006 + 2902SOL OW 8948 3.911 1.309 3.350 0.0555 0.1654 -0.5437 + 2902SOL HW1 8949 3.915 1.242 3.417 0.3586 -0.6387 -1.3506 + 2902SOL HW2 8950 3.926 1.391 3.397 3.8561 -0.6902 -0.1061 + 2903SOL OW 8951 3.727 3.060 0.814 0.5307 -0.5279 -0.0396 + 2903SOL HW1 8952 3.755 3.139 0.768 2.2508 -0.2567 1.4179 + 2903SOL HW2 8953 3.715 2.995 0.745 1.3787 0.3507 -1.0346 + 2904SOL OW 8954 3.778 1.147 2.566 -0.3039 0.6655 -0.0836 + 2904SOL HW1 8955 3.713 1.197 2.517 -1.8203 -0.6063 0.6059 + 2904SOL HW2 8956 3.728 1.104 2.636 1.3047 -0.1520 0.5916 + 2905SOL OW 8957 0.495 2.065 2.765 -0.0657 0.3994 0.4488 + 2905SOL HW1 8958 0.417 2.028 2.724 1.3250 -3.4652 1.0663 + 2905SOL HW2 8959 0.495 2.030 2.854 3.3917 -1.3806 -0.1583 + 2906SOL OW 8960 4.313 2.589 2.636 -0.6171 -0.3139 -0.1408 + 2906SOL HW1 8961 4.404 2.559 2.642 -0.5135 0.4524 2.9925 + 2906SOL HW2 8962 4.262 2.517 2.675 -1.2275 -0.1714 -0.6769 + 2907SOL OW 8963 0.003 4.427 2.937 0.7494 0.3432 0.0041 + 2907SOL HW1 8964 -0.040 4.342 2.924 1.1211 0.2979 -0.9938 + 2907SOL HW2 8965 0.070 4.430 2.869 1.0002 1.2671 0.2919 + 2908SOL OW 8966 3.895 1.862 3.557 -0.0138 -0.4394 0.1731 + 2908SOL HW1 8967 3.987 1.843 3.536 -0.5821 -2.8592 -0.2738 + 2908SOL HW2 8968 3.894 1.869 3.653 0.9180 1.2353 0.0686 + 2909SOL OW 8969 3.375 4.208 2.866 -0.7407 0.0013 0.3744 + 2909SOL HW1 8970 3.362 4.159 2.785 -0.9271 1.7189 -0.6551 + 2909SOL HW2 8971 3.410 4.143 2.928 3.7056 -0.4119 -2.3431 + 2910SOL OW 8972 2.023 4.098 3.032 0.1983 0.2706 0.0160 + 2910SOL HW1 8973 2.101 4.053 2.998 -0.2079 -0.3090 -0.1687 + 2910SOL HW2 8974 2.007 4.168 2.969 1.6869 1.5894 1.0851 + 2911SOL OW 8975 4.513 2.493 2.096 0.0644 -0.0796 0.0354 + 2911SOL HW1 8976 4.494 2.581 2.128 1.5167 0.3044 -0.1075 + 2911SOL HW2 8977 4.530 2.441 2.175 0.1387 -0.0010 0.0706 + 2912SOL OW 8978 4.197 3.236 3.110 0.1718 0.2003 -0.4058 + 2912SOL HW1 8979 4.210 3.165 3.173 0.9602 0.9904 0.3633 + 2912SOL HW2 8980 4.223 3.200 3.026 0.4140 -0.4699 -0.0452 + 2913SOL OW 8981 2.924 3.764 1.483 0.4197 0.0550 -0.4341 + 2913SOL HW1 8982 2.892 3.694 1.427 -0.7300 0.2293 -0.0025 + 2913SOL HW2 8983 2.909 3.732 1.572 1.2292 0.2427 -0.2259 + 2914SOL OW 8984 4.426 1.866 3.928 0.2506 0.5513 -0.1605 + 2914SOL HW1 8985 4.405 1.918 3.850 0.6079 0.3511 -0.3875 + 2914SOL HW2 8986 4.474 1.791 3.894 -0.9680 -0.3475 0.0775 + 2915SOL OW 8987 4.004 4.453 2.751 -0.0809 0.4647 -0.3730 + 2915SOL HW1 8988 3.932 4.503 2.714 -1.4922 0.5291 2.2751 + 2915SOL HW2 8989 4.052 4.516 2.804 1.5754 0.2827 -1.6474 + 2916SOL OW 8990 3.732 2.664 2.700 -0.2506 -0.3487 -0.7438 + 2916SOL HW1 8991 3.766 2.752 2.691 2.1258 -1.2709 -0.9903 + 2916SOL HW2 8992 3.724 2.632 2.610 1.6370 -1.3860 -0.5637 + 2917SOL OW 8993 3.514 2.010 0.511 -0.7503 0.1380 -0.1110 + 2917SOL HW1 8994 3.588 2.071 0.500 -0.4066 -0.0464 1.1045 + 2917SOL HW2 8995 3.553 1.923 0.499 -0.8925 0.0774 -0.1278 + 2918SOL OW 8996 4.237 2.265 4.484 0.1790 -0.9270 -0.2327 + 2918SOL HW1 8997 4.175 2.323 4.439 -0.3622 1.1429 3.0370 + 2918SOL HW2 8998 4.191 2.182 4.493 -0.9187 -0.3599 -0.6220 + 2919SOL OW 8999 3.897 2.327 0.167 0.0184 0.6668 0.0745 + 2919SOL HW1 9000 3.810 2.321 0.207 -0.1487 0.6800 -0.2867 + 2919SOL HW2 9001 3.897 2.412 0.122 0.2416 0.6958 0.1274 + 2920SOL OW 9002 2.413 3.095 4.111 -0.2516 0.5365 0.5261 + 2920SOL HW1 9003 2.418 3.005 4.142 1.7330 -0.1064 -1.5244 + 2920SOL HW2 9004 2.504 3.123 4.104 -0.7666 1.9541 -0.9641 + 2921SOL OW 9005 3.802 3.918 0.304 -0.2600 -0.2956 -0.3823 + 2921SOL HW1 9006 3.859 3.984 0.345 -0.3740 -0.5509 0.1920 + 2921SOL HW2 9007 3.790 3.950 0.215 0.4973 -0.0552 -0.4038 + 2922SOL OW 9008 4.266 2.807 4.066 -0.3337 0.0851 0.1153 + 2922SOL HW1 9009 4.325 2.820 4.140 -0.4236 -0.1263 0.2223 + 2922SOL HW2 9010 4.215 2.729 4.088 -1.4420 0.9073 0.5479 + 2923SOL OW 9011 0.084 4.401 4.214 0.0935 0.0397 -0.3170 + 2923SOL HW1 9012 0.021 4.451 4.162 -0.0631 0.9199 0.7069 + 2923SOL HW2 9013 0.169 4.437 4.190 0.2709 -1.3956 -1.9766 + 2924SOL OW 9014 0.706 3.147 4.134 0.0648 -0.7702 -0.3865 + 2924SOL HW1 9015 0.768 3.089 4.177 2.0235 1.4576 -0.0869 + 2924SOL HW2 9016 0.716 3.231 4.180 -0.6321 0.5871 -2.6023 + 2925SOL OW 9017 3.111 2.970 3.305 -0.0279 0.7307 0.0872 + 2925SOL HW1 9018 3.109 3.058 3.343 1.0445 1.1736 -0.8720 + 2925SOL HW2 9019 3.077 2.913 3.375 -0.4224 1.8541 0.8226 + 2926SOL OW 9020 3.336 0.316 4.178 0.3652 0.4608 0.0661 + 2926SOL HW1 9021 3.307 0.225 4.185 -1.4599 0.9493 -0.8226 + 2926SOL HW2 9022 3.273 0.357 4.120 0.4326 2.6152 1.4525 + 2927SOL OW 9023 3.722 2.937 3.341 -0.2904 0.0233 -0.4507 + 2927SOL HW1 9024 3.757 2.866 3.287 1.4150 -0.2243 0.9094 + 2927SOL HW2 9025 3.748 3.017 3.296 -0.5579 -0.1967 -0.9965 + 2928SOL OW 9026 0.711 2.945 3.312 -0.6992 0.5129 -0.0002 + 2928SOL HW1 9027 0.719 3.027 3.362 -0.2191 0.0242 0.7248 + 2928SOL HW2 9028 0.760 2.962 3.231 -0.1878 0.7636 0.3642 + 2929SOL OW 9029 3.869 2.306 3.553 0.3328 0.4561 -0.0788 + 2929SOL HW1 9030 3.860 2.212 3.535 0.3196 0.3709 0.3552 + 2929SOL HW2 9031 3.780 2.335 3.575 0.3378 0.5665 -0.2105 + 2930SOL OW 9032 3.827 1.673 4.108 0.2829 -0.2995 0.4757 + 2930SOL HW1 9033 3.758 1.617 4.072 -0.3120 0.4066 0.5027 + 2930SOL HW2 9034 3.848 1.634 4.193 -1.2976 0.4504 1.2395 + 2931SOL OW 9035 0.912 3.880 0.023 -0.8048 0.1844 0.3871 + 2931SOL HW1 9036 0.832 3.885 -0.029 -1.0409 0.4308 0.7663 + 2931SOL HW2 9037 0.952 3.967 0.015 0.2603 -0.4140 -1.0953 + 2932SOL OW 9038 4.393 1.789 3.321 0.0785 0.5798 -0.2846 + 2932SOL HW1 9039 4.336 1.832 3.384 0.0619 1.4739 -0.9142 + 2932SOL HW2 9040 4.351 1.704 3.305 -0.4937 0.7919 0.0719 + 2933SOL OW 9041 1.130 3.886 3.746 0.1049 -0.7540 -0.2797 + 2933SOL HW1 9042 1.116 3.797 3.714 0.1969 0.0417 -2.6053 + 2933SOL HW2 9043 1.153 3.936 3.668 1.6794 0.9759 1.2423 + 2934SOL OW 9044 4.378 1.936 1.179 -0.5690 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3.100 0.7630 -1.8962 -0.2076 + 3052SOL HW2 9400 2.515 3.900 3.242 0.4445 0.2908 -0.9667 + 3053SOL OW 9401 3.615 1.762 3.595 0.2010 0.0484 0.0028 + 3053SOL HW1 9402 3.704 1.762 3.561 -0.1102 0.4175 -0.8535 + 3053SOL HW2 9403 3.571 1.832 3.546 -1.2793 -1.9032 -1.5399 + 3054SOL OW 9404 4.328 0.145 3.801 0.5132 0.2106 0.2418 + 3054SOL HW1 9405 4.398 0.203 3.771 0.6873 -0.0653 0.1226 + 3054SOL HW2 9406 4.365 0.057 3.797 0.1901 0.0730 0.2644 + 3055SOL OW 9407 4.145 0.739 3.955 0.5951 -0.1913 -0.7802 + 3055SOL HW1 9408 4.102 0.717 4.038 0.0538 -1.5319 -1.3923 + 3055SOL HW2 9409 4.216 0.798 3.980 0.1058 -0.1460 0.5757 + 3056SOL OW 9410 3.884 4.029 3.972 0.4051 -0.5780 0.0697 + 3056SOL HW1 9411 3.899 3.981 4.053 1.6516 -1.2789 -0.5687 + 3056SOL HW2 9412 3.949 3.994 3.911 -0.4593 0.0183 -1.1985 + 3057SOL OW 9413 3.175 3.511 0.481 -0.0601 0.0964 -0.3807 + 3057SOL HW1 9414 3.224 3.433 0.455 -1.2534 -1.2458 1.2123 + 3057SOL HW2 9415 3.240 3.568 0.522 -0.0537 -2.5300 3.5897 + 3058SOL OW 9416 0.216 4.378 3.604 0.0848 -0.4787 0.2528 + 3058SOL HW1 9417 0.165 4.458 3.617 1.7938 0.5374 0.8687 + 3058SOL HW2 9418 0.266 4.395 3.524 -0.0257 -1.1867 0.0356 + 3059SOL OW 9419 3.817 0.696 4.472 -0.2182 0.0484 -0.1246 + 3059SOL HW1 9420 3.793 0.779 4.432 -1.5368 -0.3300 -0.1570 + 3059SOL HW2 9421 3.900 0.713 4.516 0.2416 0.9892 -1.3341 + 3060SOL OW 9422 0.636 4.445 3.088 -1.0282 0.0747 -0.2630 + 3060SOL HW1 9423 0.607 4.372 3.033 -1.5912 -0.1280 0.2944 + 3060SOL HW2 9424 0.732 4.444 3.081 -1.0681 -0.3068 -0.7803 + 3061SOL OW 9425 0.427 4.341 4.389 -0.1597 -0.5947 0.1144 + 3061SOL HW1 9426 0.432 4.258 4.435 -0.7654 0.7092 2.6323 + 3061SOL HW2 9427 0.503 4.391 4.419 -0.4259 0.2042 -0.4964 + 3062SOL OW 9428 3.994 3.912 3.757 0.2224 0.2090 -0.3806 + 3062SOL HW1 9429 4.003 3.943 3.667 0.9040 0.0441 -0.3705 + 3062SOL HW2 9430 4.047 3.832 3.761 1.3247 0.9501 0.5226 + 3063SOL OW 9431 0.047 3.634 4.177 0.2247 0.0843 0.0641 + 3063SOL HW1 9432 0.087 3.596 4.099 -2.0623 -0.0036 -1.1019 + 3063SOL HW2 9433 0.007 3.716 4.146 0.3101 0.6393 1.3896 + 3064SOL OW 9434 0.518 3.702 4.407 -0.4202 -0.3670 0.0088 + 3064SOL HW1 9435 0.425 3.720 4.421 -0.4590 -0.1786 -0.4763 + 3064SOL HW2 9436 0.560 3.730 4.488 -0.6841 0.3544 -0.0999 + 3065SOL OW 9437 4.307 3.849 3.146 1.0019 -0.1804 0.7414 + 3065SOL HW1 9438 4.214 3.830 3.132 1.4117 -0.8453 -1.2873 + 3065SOL HW2 9439 4.334 3.788 3.214 -0.3330 0.8858 2.2577 + 3066SOL OW 9440 3.948 4.123 0.413 -0.1402 -0.1473 0.2936 + 3066SOL HW1 9441 4.006 4.174 0.356 0.9053 -0.9326 0.6301 + 3066SOL HW2 9442 3.870 4.177 0.423 0.5405 0.9408 -0.1614 + 3067SOL OW 9443 0.024 4.205 0.612 -0.4356 -0.5174 -0.4975 + 3067SOL HW1 9444 0.102 4.164 0.649 -0.1992 -0.8071 -1.3193 + 3067SOL HW2 9445 0.030 4.188 0.518 -1.9496 -1.3137 -0.4587 + 3068SOL OW 9446 2.884 4.246 0.834 0.6542 0.0771 -0.3837 + 3068SOL HW1 9447 2.862 4.154 0.818 2.7549 0.1003 -3.9047 + 3068SOL HW2 9448 2.834 4.269 0.912 -0.5220 -3.8260 0.1295 + 3069SOL OW 9449 0.197 3.211 3.753 -0.0125 -0.4801 0.2804 + 3069SOL HW1 9450 0.165 3.281 3.696 -0.8387 -1.2122 -0.1668 + 3069SOL HW2 9451 0.258 3.161 3.698 0.3842 -0.2682 0.5225 + 3070SOL OW 9452 3.932 4.506 3.998 -0.6576 0.1946 0.9421 + 3070SOL HW1 9453 3.852 4.543 4.035 -0.6298 1.1420 0.0476 + 3070SOL HW2 9454 3.902 4.433 3.943 -0.8152 -0.1703 1.5060 + 3071SOL OW 9455 2.541 2.744 3.567 0.8749 -0.1585 0.0995 + 3071SOL HW1 9456 2.546 2.650 3.583 0.4872 -0.0993 0.5832 + 3071SOL HW2 9457 2.607 2.782 3.625 0.2701 -0.0417 0.7181 + 3072SOL OW 9458 4.226 3.177 2.838 -0.6410 -0.2926 -0.4330 + 3072SOL HW1 9459 4.134 3.199 2.826 -0.4618 -0.3324 -1.8989 + 3072SOL HW2 9460 4.273 3.236 2.779 0.2553 -0.4294 0.1363 + 3073SOL OW 9461 3.639 4.250 4.240 -0.6671 0.8092 -0.0771 + 3073SOL HW1 9462 3.620 4.156 4.242 0.6416 0.5537 1.3709 + 3073SOL HW2 9463 3.554 4.291 4.223 -1.2687 -0.6154 -0.6326 + 3074SOL OW 9464 0.424 3.422 4.057 -0.0667 -0.2568 -0.0882 + 3074SOL HW1 9465 0.493 3.386 4.001 -3.1842 -0.5238 -3.9811 + 3074SOL HW2 9466 0.452 3.512 4.076 2.0518 -0.8557 -0.2995 + 3075SOL OW 9467 0.188 0.078 3.587 -0.0824 -0.4642 -0.6687 + 3075SOL HW1 9468 0.284 0.073 3.590 -0.0228 -0.3717 -1.8181 + 3075SOL HW2 9469 0.168 0.074 3.493 -1.1950 -0.3222 -0.4381 + 3076SOL OW 9470 0.327 4.433 3.360 0.2878 -0.0334 0.0150 + 3076SOL HW1 9471 0.247 4.411 3.312 -0.1348 -0.5184 0.9306 + 3076SOL HW2 9472 0.342 4.525 3.339 -1.6886 0.6562 1.4661 + 3077CL CL 9473 1.227 1.871 2.756 0.0210 -0.1631 -0.3716 + 4.57054 4.57054 4.57054 diff --git a/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/000/grompp.mdp b/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/000/grompp.mdp new file mode 100644 index 00000000..00c762d3 --- /dev/null +++ b/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/000/grompp.mdp @@ -0,0 +1,89 @@ +; bias_md.mdp was generated. +include = +define = +integrator = md +tinit = 0 +dt = 0.002 +nsteps = 20000 +init-step = 0 +simulation-part = 1 +comm-mode = Linear +nstcomm = 1000 +comm-grps = +nstxout = 20 +nstvout = 20 +nstfout = 20 +nstlog = 0 +nstcalcenergy = 10000 +nstenergy = 20 +nstxtcout = 20 +xtc-precision = 1000 +xtc-grps = +energygrps = +cutoff-scheme = Verlet +nstlist = 10 +ns-type = Grid +pbc = xyz +periodic-molecules = no +verlet-buffer-drift = -1 +rlist = 1 +coulombtype = pme +rcoulomb = 0.9 +epsilon-r = 1 +epsilon-rf = 80 +vdw-type = Cut-off +vdw-modifier = Potential-shift-Verlet +rvdw = 0.9 +DispCorr = EnerPres +table-extension = 1 +energygrp-table = +fourierspacing = 0.12 +fourier-nx = 0 +fourier-ny = 0 +fourier-nz = 0 +pme-order = 4 +ewald-rtol = 1e-05 +ewald-geometry = 3d +epsilon-surface = 0 +optimize-fft = no +tcoupl = v-rescale +tc-grps = water non-water +tau-t = 0.2 0.2 +ref-t = 320 320 +pcoupl = parrinello-rahman +pcoupltype = Isotropic +tau-p = 1.5 +compressibility = 4.5e-5 +ref-p = 1.0 +refcoord-scaling = No +gen-vel = no +gen-temp = 320 +gen-seed = 173529 +constraints = all-bonds +constraint-algorithm = Lincs +continuation = no +Shake-SOR = no +shake-tol = 0.0001 +lincs-order = 4 +lincs-iter = 1 +lincs-warnangle = 30 +morse = no +energygrp-excl = +nwall = 0 +wall-type = 9-3 +wall-r-linpot = -1 +wall-atomtype = +wall-density = +wall-ewald-zfac = 3 +pull = no +rotation = no +user1-grps = +user2-grps = +userint1 = 0 +userint2 = 0 +userint3 = 0 +userint4 = 0 +userreal1 = 0 +userreal2 = 0 +userreal3 = 0 +userreal4 = 0 diff --git a/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/000/grompp_restraint.mdp b/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/000/grompp_restraint.mdp new file mode 100644 index 00000000..5b7c3f13 --- /dev/null +++ b/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/000/grompp_restraint.mdp @@ -0,0 +1,89 @@ +; res_md.mdp was generated. +include = +define = -DPOSRE +integrator = md +tinit = 0 +dt = 0.002 +nsteps = 20000 +init-step = 0 +simulation-part = 1 +comm-mode = Linear +nstcomm = 1000 +comm-grps = +nstxout = 20 +nstvout = 20 +nstfout = 20 +nstlog = 0 +nstcalcenergy = 10000 +nstenergy = 20 +nstxtcout = 20 +xtc-precision = 1000 +xtc-grps = +energygrps = +cutoff-scheme = Verlet +nstlist = 10 +ns-type = Grid +pbc = xyz +periodic-molecules = no +verlet-buffer-drift = -1 +rlist = 1 +coulombtype = pme +rcoulomb = 0.9 +epsilon-r = 1 +epsilon-rf = 80 +vdw-type = Cut-off +vdw-modifier = Potential-shift-Verlet +rvdw = 0.9 +DispCorr = EnerPres +table-extension = 1 +energygrp-table = +fourierspacing = 0.12 +fourier-nx = 0 +fourier-ny = 0 +fourier-nz = 0 +pme-order = 4 +ewald-rtol = 1e-05 +ewald-geometry = 3d +epsilon-surface = 0 +optimize-fft = no +tcoupl = v-rescale +tc-grps = water non-water +tau-t = 0.2 0.2 +ref-t = 320 320 +pcoupl = parrinello-rahman +pcoupltype = Isotropic +tau-p = 1.5 +compressibility = 4.5e-5 +ref-p = 1.0 +refcoord-scaling = No +gen-vel = no +gen-temp = 320 +gen-seed = 173529 +constraints = all-bonds +constraint-algorithm = Lincs +continuation = no +Shake-SOR = no +shake-tol = 0.0001 +lincs-order = 4 +lincs-iter = 1 +lincs-warnangle = 30 +morse = no +energygrp-excl = +nwall = 0 +wall-type = 9-3 +wall-r-linpot = -1 +wall-atomtype = +wall-density = +wall-ewald-zfac = 3 +pull = no +rotation = no +user1-grps = +user2-grps = +userint1 = 0 +userint2 = 0 +userint3 = 0 +userint4 = 0 +userreal1 = 0 +userreal2 = 0 +userreal3 = 0 +userreal4 = 0 diff --git a/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/000/plumed.bf.dat b/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/000/plumed.bf.dat new file mode 100644 index 00000000..75c448cf --- /dev/null +++ b/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/000/plumed.bf.dat @@ -0,0 +1,41 @@ +dih-000-01: TORSION ATOMS=1,5,15,17 +dih-001-00: TORSION ATOMS=15,17,19,34 +dih-001-01: TORSION ATOMS=17,19,34,36 +dih-002-00: TORSION ATOMS=34,36,38,55 +dih-002-01: TORSION ATOMS=36,38,55,57 +dih-003-00: TORSION ATOMS=55,57,59,74 +dih-003-01: TORSION ATOMS=57,59,74,76 +dih-004-00: TORSION ATOMS=74,76,78,91 +dih-004-01: TORSION ATOMS=76,78,91,93 +dih-005-00: TORSION ATOMS=91,93,95,115 +dih-005-01: TORSION ATOMS=93,95,115,117 +dih-006-00: TORSION ATOMS=115,117,119,134 +dih-006-01: TORSION ATOMS=117,119,134,136 +dih-007-00: TORSION ATOMS=134,136,138,156 +dih-007-01: TORSION ATOMS=136,138,156,158 +dih-008-00: TORSION ATOMS=156,158,160,168 +dih-008-01: TORSION ATOMS=158,160,168,170 +dih-009-00: TORSION ATOMS=168,170,172,175 +dih-009-01: TORSION ATOMS=170,172,175,177 +dih-010-00: TORSION ATOMS=175,177,179,182 +dih-010-01: TORSION ATOMS=177,179,182,184 +dih-011-00: TORSION ATOMS=182,184,194,196 +dih-011-01: TORSION ATOMS=184,194,196,198 +dih-012-00: TORSION ATOMS=196,198,200,207 +dih-012-01: TORSION ATOMS=198,200,207,209 +dih-013-00: TORSION ATOMS=207,209,211,218 +dih-013-01: TORSION ATOMS=209,211,218,220 +dih-014-00: TORSION ATOMS=218,220,222,225 +dih-014-01: TORSION ATOMS=220,222,225,227 +dih-015-00: TORSION ATOMS=225,227,229,249 +dih-015-01: TORSION ATOMS=227,229,249,251 +dih-016-00: TORSION ATOMS=249,251,261,263 +dih-016-01: TORSION ATOMS=251,261,263,265 +dih-017-00: TORSION ATOMS=263,265,275,277 +dih-017-01: TORSION ATOMS=265,275,277,279 +dih-018-00: TORSION ATOMS=277,279,289,291 +dih-018-01: TORSION ATOMS=279,289,291,293 +dih-019-00: TORSION ATOMS=291,293,295,302 + +PRINT STRIDE=20 ARG=dih-000-01,dih-001-00,dih-001-01,dih-002-00,dih-002-01,dih-003-00,dih-003-01,dih-004-00,dih-004-01,dih-005-00,dih-005-01,dih-006-00,dih-006-01,dih-007-00,dih-007-01,dih-008-00,dih-008-01,dih-009-00,dih-009-01,dih-010-00,dih-010-01,dih-011-00,dih-011-01,dih-012-00,dih-012-01,dih-013-00,dih-013-01,dih-014-00,dih-014-01,dih-015-00,dih-015-01,dih-016-00,dih-016-01,dih-017-00,dih-017-01,dih-018-00,dih-018-01,dih-019-00 FILE=plm.out + diff --git a/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/000/plumed.dat b/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/000/plumed.dat new file mode 100644 index 00000000..a7b413d5 --- /dev/null +++ b/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/000/plumed.dat @@ -0,0 +1,43 @@ +dih-000-01: TORSION ATOMS=1,5,15,17 +dih-001-00: TORSION ATOMS=15,17,19,34 +dih-001-01: TORSION ATOMS=17,19,34,36 +dih-002-00: TORSION ATOMS=34,36,38,55 +dih-002-01: TORSION ATOMS=36,38,55,57 +dih-003-00: TORSION ATOMS=55,57,59,74 +dih-003-01: TORSION ATOMS=57,59,74,76 +dih-004-00: TORSION ATOMS=74,76,78,91 +dih-004-01: TORSION ATOMS=76,78,91,93 +dih-005-00: TORSION ATOMS=91,93,95,115 +dih-005-01: TORSION ATOMS=93,95,115,117 +dih-006-00: TORSION ATOMS=115,117,119,134 +dih-006-01: TORSION ATOMS=117,119,134,136 +dih-007-00: TORSION ATOMS=134,136,138,156 +dih-007-01: TORSION ATOMS=136,138,156,158 +dih-008-00: TORSION ATOMS=156,158,160,168 +dih-008-01: TORSION ATOMS=158,160,168,170 +dih-009-00: TORSION ATOMS=168,170,172,175 +dih-009-01: TORSION ATOMS=170,172,175,177 +dih-010-00: TORSION ATOMS=175,177,179,182 +dih-010-01: TORSION ATOMS=177,179,182,184 +dih-011-00: TORSION ATOMS=182,184,194,196 +dih-011-01: TORSION ATOMS=184,194,196,198 +dih-012-00: TORSION ATOMS=196,198,200,207 +dih-012-01: TORSION ATOMS=198,200,207,209 +dih-013-00: TORSION ATOMS=207,209,211,218 +dih-013-01: TORSION ATOMS=209,211,218,220 +dih-014-00: TORSION ATOMS=218,220,222,225 +dih-014-01: TORSION ATOMS=220,222,225,227 +dih-015-00: TORSION ATOMS=225,227,229,249 +dih-015-01: TORSION ATOMS=227,229,249,251 +dih-016-00: TORSION ATOMS=249,251,261,263 +dih-016-01: TORSION ATOMS=251,261,263,265 +dih-017-00: TORSION ATOMS=263,265,275,277 +dih-017-01: TORSION ATOMS=265,275,277,279 +dih-018-00: TORSION ATOMS=277,279,289,291 +dih-018-01: TORSION ATOMS=279,289,291,293 +dih-019-00: TORSION ATOMS=291,293,295,302 + +dpfe: DEEPFE TRUST_LVL_1=2.000000 TRUST_LVL_2=3.000000 MODEL= ARG=dih-000-01,dih-001-00,dih-001-01,dih-002-00,dih-002-01,dih-003-00,dih-003-01,dih-004-00,dih-004-01,dih-005-00,dih-005-01,dih-006-00,dih-006-01,dih-007-00,dih-007-01,dih-008-00,dih-008-01,dih-009-00,dih-009-01,dih-010-00,dih-010-01,dih-011-00,dih-011-01,dih-012-00,dih-012-01,dih-013-00,dih-013-01,dih-014-00,dih-014-01,dih-015-00,dih-015-01,dih-016-00,dih-016-01,dih-017-00,dih-017-01,dih-018-00,dih-018-01,dih-019-00 + +PRINT STRIDE=20 ARG=dih-000-01,dih-001-00,dih-001-01,dih-002-00,dih-002-01,dih-003-00,dih-003-01,dih-004-00,dih-004-01,dih-005-00,dih-005-01,dih-006-00,dih-006-01,dih-007-00,dih-007-01,dih-008-00,dih-008-01,dih-009-00,dih-009-01,dih-010-00,dih-010-01,dih-011-00,dih-011-01,dih-012-00,dih-012-01,dih-013-00,dih-013-01,dih-014-00,dih-014-01,dih-015-00,dih-015-01,dih-016-00,dih-016-01,dih-017-00,dih-017-01,dih-018-00,dih-018-01,dih-019-00 FILE=plm.out + diff --git a/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/000/posre.itp b/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/000/posre.itp new file mode 100644 index 00000000..e3e4226a --- /dev/null +++ b/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/000/posre.itp @@ -0,0 +1,22 @@ +; In this topology include file, you will find position restraint +; entries for all the heavy atoms in your original pdb file. +; This means that all the protons which were added by pdb2gmx are +; not restrained. + +[ position_restraints ] +; atom type fx fy fz + 1 1 1000 1000 1000 + 5 1 1000 1000 1000 + 7 1 1000 1000 1000 + 10 1 1000 1000 1000 + 12 1 1000 1000 1000 + 16 1 1000 1000 1000 + 20 1 1000 1000 1000 + 21 1 1000 1000 1000 + 22 1 1000 1000 1000 + 24 1 1000 1000 1000 + 26 1 1000 1000 1000 + 29 1 1000 1000 1000 + 30 1 1000 1000 1000 + 31 1 1000 1000 1000 + 32 1 1000 1000 1000 diff --git a/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/000/topol.top b/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/000/topol.top new file mode 100644 index 00000000..ccee2978 --- /dev/null +++ b/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/000/topol.top @@ -0,0 +1,2986 @@ +; +; File 'topol.top' was generated +; By user: unknown (1000) +; On host: han-x1 +; At date: Mon Feb 19 22:06:48 2018 + +; +; This is a standalone topology file +; +; Created by: +; :-) GROMACS - gmx pdb2gmx, VERSION 5.1.4 (-: +; +; Executable: /home/wanghan/local/gromacs/5.1.4-plumed-fe/bin/gmx +; Data prefix: /home/wanghan/local/gromacs/5.1.4-plumed-fe +; Command line: +; gmx pdb2gmx -f ../1l2y.pdb -ignh -o 1l2y.gro -ff amber99sb -water tip3p +; Force field was read from the standard GROMACS share directory. +; + +; Include forcefield parameters +#include "amber99sb.ff/forcefield.itp" + +[ moleculetype ] +; Name nrexcl +Protein_chain_A 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 ASN rtp NASN q +1.0 + 1 N3 1 ASN N 1 0.1801 14.01 ; qtot 0.1801 + 2 H 1 ASN H1 2 0.1921 1.008 ; qtot 0.3722 + 3 H 1 ASN H2 3 0.1921 1.008 ; qtot 0.5643 + 4 H 1 ASN H3 4 0.1921 1.008 ; qtot 0.7564 + 5 CT 1 ASN CA 5 0.0368 12.01 ; qtot 0.7932 + 6 HP 1 ASN HA 6 0.1231 1.008 ; qtot 0.9163 + 7 CT 1 ASN CB 7 -0.0283 12.01 ; qtot 0.888 + 8 HC 1 ASN HB1 8 0.0515 1.008 ; qtot 0.9395 + 9 HC 1 ASN HB2 9 0.0515 1.008 ; qtot 0.991 + 10 C 1 ASN CG 10 0.5833 12.01 ; qtot 1.574 + 11 O 1 ASN OD1 11 -0.5744 16 ; qtot 0.9999 + 12 N 1 ASN ND2 12 -0.8634 14.01 ; qtot 0.1365 + 13 H 1 ASN HD21 13 0.4097 1.008 ; qtot 0.5462 + 14 H 1 ASN HD22 14 0.4097 1.008 ; qtot 0.9559 + 15 C 1 ASN C 15 0.6163 12.01 ; qtot 1.572 + 16 O 1 ASN O 16 -0.5722 16 ; qtot 1 +; residue 2 LEU rtp LEU q 0.0 + 17 N 2 LEU N 17 -0.4157 14.01 ; qtot 0.5843 + 18 H 2 LEU H 18 0.2719 1.008 ; qtot 0.8562 + 19 CT 2 LEU CA 19 -0.0518 12.01 ; qtot 0.8044 + 20 H1 2 LEU HA 20 0.0922 1.008 ; qtot 0.8966 + 21 CT 2 LEU CB 21 -0.1102 12.01 ; qtot 0.7864 + 22 HC 2 LEU HB1 22 0.0457 1.008 ; qtot 0.8321 + 23 HC 2 LEU HB2 23 0.0457 1.008 ; qtot 0.8778 + 24 CT 2 LEU CG 24 0.3531 12.01 ; qtot 1.231 + 25 HC 2 LEU HG 25 -0.0361 1.008 ; qtot 1.195 + 26 CT 2 LEU CD1 26 -0.4121 12.01 ; qtot 0.7827 + 27 HC 2 LEU HD11 27 0.1 1.008 ; qtot 0.8827 + 28 HC 2 LEU HD12 28 0.1 1.008 ; qtot 0.9827 + 29 HC 2 LEU HD13 29 0.1 1.008 ; qtot 1.083 + 30 CT 2 LEU CD2 30 -0.4121 12.01 ; qtot 0.6706 + 31 HC 2 LEU HD21 31 0.1 1.008 ; qtot 0.7706 + 32 HC 2 LEU HD22 32 0.1 1.008 ; qtot 0.8706 + 33 HC 2 LEU HD23 33 0.1 1.008 ; qtot 0.9706 + 34 C 2 LEU C 34 0.5973 12.01 ; qtot 1.568 + 35 O 2 LEU O 35 -0.5679 16 ; qtot 1 +; residue 3 TYR rtp TYR q 0.0 + 36 N 3 TYR N 36 -0.4157 14.01 ; qtot 0.5843 + 37 H 3 TYR H 37 0.2719 1.008 ; qtot 0.8562 + 38 CT 3 TYR CA 38 -0.0014 12.01 ; qtot 0.8548 + 39 H1 3 TYR HA 39 0.0876 1.008 ; qtot 0.9424 + 40 CT 3 TYR CB 40 -0.0152 12.01 ; qtot 0.9272 + 41 HC 3 TYR HB1 41 0.0295 1.008 ; qtot 0.9567 + 42 HC 3 TYR HB2 42 0.0295 1.008 ; qtot 0.9862 + 43 CA 3 TYR CG 43 -0.0011 12.01 ; qtot 0.9851 + 44 CA 3 TYR CD1 44 -0.1906 12.01 ; qtot 0.7945 + 45 HA 3 TYR HD1 45 0.1699 1.008 ; qtot 0.9644 + 46 CA 3 TYR CE1 46 -0.2341 12.01 ; qtot 0.7303 + 47 HA 3 TYR HE1 47 0.1656 1.008 ; qtot 0.8959 + 48 C 3 TYR CZ 48 0.3226 12.01 ; qtot 1.219 + 49 OH 3 TYR OH 49 -0.5579 16 ; qtot 0.6606 + 50 HO 3 TYR HH 50 0.3992 1.008 ; qtot 1.06 + 51 CA 3 TYR CE2 51 -0.2341 12.01 ; qtot 0.8257 + 52 HA 3 TYR HE2 52 0.1656 1.008 ; qtot 0.9913 + 53 CA 3 TYR CD2 53 -0.1906 12.01 ; qtot 0.8007 + 54 HA 3 TYR HD2 54 0.1699 1.008 ; qtot 0.9706 + 55 C 3 TYR C 55 0.5973 12.01 ; qtot 1.568 + 56 O 3 TYR O 56 -0.5679 16 ; qtot 1 +; residue 4 ILE rtp ILE q 0.0 + 57 N 4 ILE N 57 -0.4157 14.01 ; qtot 0.5843 + 58 H 4 ILE H 58 0.2719 1.008 ; qtot 0.8562 + 59 CT 4 ILE CA 59 -0.0597 12.01 ; qtot 0.7965 + 60 H1 4 ILE HA 60 0.0869 1.008 ; qtot 0.8834 + 61 CT 4 ILE CB 61 0.1303 12.01 ; qtot 1.014 + 62 HC 4 ILE HB 62 0.0187 1.008 ; qtot 1.032 + 63 CT 4 ILE CG2 63 -0.3204 12.01 ; qtot 0.712 + 64 HC 4 ILE HG21 64 0.0882 1.008 ; qtot 0.8002 + 65 HC 4 ILE HG22 65 0.0882 1.008 ; qtot 0.8884 + 66 HC 4 ILE HG23 66 0.0882 1.008 ; qtot 0.9766 + 67 CT 4 ILE CG1 67 -0.043 12.01 ; qtot 0.9336 + 68 HC 4 ILE HG11 68 0.0236 1.008 ; qtot 0.9572 + 69 HC 4 ILE HG12 69 0.0236 1.008 ; qtot 0.9808 + 70 CT 4 ILE CD 70 -0.066 12.01 ; qtot 0.9148 + 71 HC 4 ILE HD1 71 0.0186 1.008 ; qtot 0.9334 + 72 HC 4 ILE HD2 72 0.0186 1.008 ; qtot 0.952 + 73 HC 4 ILE HD3 73 0.0186 1.008 ; qtot 0.9706 + 74 C 4 ILE C 74 0.5973 12.01 ; qtot 1.568 + 75 O 4 ILE O 75 -0.5679 16 ; qtot 1 +; residue 5 GLN rtp GLN q 0.0 + 76 N 5 GLN N 76 -0.4157 14.01 ; qtot 0.5843 + 77 H 5 GLN H 77 0.2719 1.008 ; qtot 0.8562 + 78 CT 5 GLN CA 78 -0.0031 12.01 ; qtot 0.8531 + 79 H1 5 GLN HA 79 0.085 1.008 ; qtot 0.9381 + 80 CT 5 GLN CB 80 -0.0036 12.01 ; qtot 0.9345 + 81 HC 5 GLN HB1 81 0.0171 1.008 ; qtot 0.9516 + 82 HC 5 GLN HB2 82 0.0171 1.008 ; qtot 0.9687 + 83 CT 5 GLN CG 83 -0.0645 12.01 ; qtot 0.9042 + 84 HC 5 GLN HG1 84 0.0352 1.008 ; qtot 0.9394 + 85 HC 5 GLN HG2 85 0.0352 1.008 ; qtot 0.9746 + 86 C 5 GLN CD 86 0.6951 12.01 ; qtot 1.67 + 87 O 5 GLN OE1 87 -0.6086 16 ; qtot 1.061 + 88 N 5 GLN NE2 88 -0.9407 14.01 ; qtot 0.1204 + 89 H 5 GLN HE21 89 0.4251 1.008 ; qtot 0.5455 + 90 H 5 GLN HE22 90 0.4251 1.008 ; qtot 0.9706 + 91 C 5 GLN C 91 0.5973 12.01 ; qtot 1.568 + 92 O 5 GLN O 92 -0.5679 16 ; qtot 1 +; residue 6 TRP rtp TRP q 0.0 + 93 N 6 TRP N 93 -0.4157 14.01 ; qtot 0.5843 + 94 H 6 TRP H 94 0.2719 1.008 ; qtot 0.8562 + 95 CT 6 TRP CA 95 -0.0275 12.01 ; qtot 0.8287 + 96 H1 6 TRP HA 96 0.1123 1.008 ; qtot 0.941 + 97 CT 6 TRP CB 97 -0.005 12.01 ; qtot 0.936 + 98 HC 6 TRP HB1 98 0.0339 1.008 ; qtot 0.9699 + 99 HC 6 TRP HB2 99 0.0339 1.008 ; qtot 1.004 + 100 C* 6 TRP CG 100 -0.1415 12.01 ; qtot 0.8623 + 101 CW 6 TRP CD1 101 -0.1638 12.01 ; qtot 0.6985 + 102 H4 6 TRP HD1 102 0.2062 1.008 ; qtot 0.9047 + 103 NA 6 TRP NE1 103 -0.3418 14.01 ; qtot 0.5629 + 104 H 6 TRP HE1 104 0.3412 1.008 ; qtot 0.9041 + 105 CN 6 TRP CE2 105 0.138 12.01 ; qtot 1.042 + 106 CA 6 TRP CZ2 106 -0.2601 12.01 ; qtot 0.782 + 107 HA 6 TRP HZ2 107 0.1572 1.008 ; qtot 0.9392 + 108 CA 6 TRP CH2 108 -0.1134 12.01 ; qtot 0.8258 + 109 HA 6 TRP HH2 109 0.1417 1.008 ; qtot 0.9675 + 110 CA 6 TRP CZ3 110 -0.1972 12.01 ; qtot 0.7703 + 111 HA 6 TRP HZ3 111 0.1447 1.008 ; qtot 0.915 + 112 CA 6 TRP CE3 112 -0.2387 12.01 ; qtot 0.6763 + 113 HA 6 TRP HE3 113 0.17 1.008 ; qtot 0.8463 + 114 CB 6 TRP CD2 114 0.1243 12.01 ; qtot 0.9706 + 115 C 6 TRP C 115 0.5973 12.01 ; qtot 1.568 + 116 O 6 TRP O 116 -0.5679 16 ; qtot 1 +; residue 7 LEU rtp LEU q 0.0 + 117 N 7 LEU N 117 -0.4157 14.01 ; qtot 0.5843 + 118 H 7 LEU H 118 0.2719 1.008 ; qtot 0.8562 + 119 CT 7 LEU CA 119 -0.0518 12.01 ; qtot 0.8044 + 120 H1 7 LEU HA 120 0.0922 1.008 ; qtot 0.8966 + 121 CT 7 LEU CB 121 -0.1102 12.01 ; qtot 0.7864 + 122 HC 7 LEU HB1 122 0.0457 1.008 ; qtot 0.8321 + 123 HC 7 LEU HB2 123 0.0457 1.008 ; qtot 0.8778 + 124 CT 7 LEU CG 124 0.3531 12.01 ; qtot 1.231 + 125 HC 7 LEU HG 125 -0.0361 1.008 ; qtot 1.195 + 126 CT 7 LEU CD1 126 -0.4121 12.01 ; qtot 0.7827 + 127 HC 7 LEU HD11 127 0.1 1.008 ; qtot 0.8827 + 128 HC 7 LEU HD12 128 0.1 1.008 ; qtot 0.9827 + 129 HC 7 LEU HD13 129 0.1 1.008 ; qtot 1.083 + 130 CT 7 LEU CD2 130 -0.4121 12.01 ; qtot 0.6706 + 131 HC 7 LEU HD21 131 0.1 1.008 ; qtot 0.7706 + 132 HC 7 LEU HD22 132 0.1 1.008 ; qtot 0.8706 + 133 HC 7 LEU HD23 133 0.1 1.008 ; qtot 0.9706 + 134 C 7 LEU C 134 0.5973 12.01 ; qtot 1.568 + 135 O 7 LEU O 135 -0.5679 16 ; qtot 1 +; residue 8 LYS rtp LYS q +1.0 + 136 N 8 LYS N 136 -0.3479 14.01 ; qtot 0.6521 + 137 H 8 LYS H 137 0.2747 1.008 ; qtot 0.9268 + 138 CT 8 LYS CA 138 -0.24 12.01 ; qtot 0.6868 + 139 H1 8 LYS HA 139 0.1426 1.008 ; qtot 0.8294 + 140 CT 8 LYS CB 140 -0.0094 12.01 ; qtot 0.82 + 141 HC 8 LYS HB1 141 0.0362 1.008 ; qtot 0.8562 + 142 HC 8 LYS HB2 142 0.0362 1.008 ; qtot 0.8924 + 143 CT 8 LYS CG 143 0.0187 12.01 ; qtot 0.9111 + 144 HC 8 LYS HG1 144 0.0103 1.008 ; qtot 0.9214 + 145 HC 8 LYS HG2 145 0.0103 1.008 ; qtot 0.9317 + 146 CT 8 LYS CD 146 -0.0479 12.01 ; qtot 0.8838 + 147 HC 8 LYS HD1 147 0.0621 1.008 ; qtot 0.9459 + 148 HC 8 LYS HD2 148 0.0621 1.008 ; qtot 1.008 + 149 CT 8 LYS CE 149 -0.0143 12.01 ; qtot 0.9937 + 150 HP 8 LYS HE1 150 0.1135 1.008 ; qtot 1.107 + 151 HP 8 LYS HE2 151 0.1135 1.008 ; qtot 1.221 + 152 N3 8 LYS NZ 152 -0.3854 14.01 ; qtot 0.8353 + 153 H 8 LYS HZ1 153 0.34 1.008 ; qtot 1.175 + 154 H 8 LYS HZ2 154 0.34 1.008 ; qtot 1.515 + 155 H 8 LYS HZ3 155 0.34 1.008 ; qtot 1.855 + 156 C 8 LYS C 156 0.7341 12.01 ; qtot 2.589 + 157 O 8 LYS O 157 -0.5894 16 ; qtot 2 +; residue 9 ASP rtp ASP q -1.0 + 158 N 9 ASP N 158 -0.5163 14.01 ; qtot 1.484 + 159 H 9 ASP H 159 0.2936 1.008 ; qtot 1.777 + 160 CT 9 ASP CA 160 0.0381 12.01 ; qtot 1.815 + 161 H1 9 ASP HA 161 0.088 1.008 ; qtot 1.903 + 162 CT 9 ASP CB 162 -0.0303 12.01 ; qtot 1.873 + 163 HC 9 ASP HB1 163 -0.0122 1.008 ; qtot 1.861 + 164 HC 9 ASP HB2 164 -0.0122 1.008 ; qtot 1.849 + 165 C 9 ASP CG 165 0.7994 12.01 ; qtot 2.648 + 166 O2 9 ASP OD1 166 -0.8014 16 ; qtot 1.847 + 167 O2 9 ASP OD2 167 -0.8014 16 ; qtot 1.045 + 168 C 9 ASP C 168 0.5366 12.01 ; qtot 1.582 + 169 O 9 ASP O 169 -0.5819 16 ; qtot 1 +; residue 10 GLY rtp GLY q 0.0 + 170 N 10 GLY N 170 -0.4157 14.01 ; qtot 0.5843 + 171 H 10 GLY H 171 0.2719 1.008 ; qtot 0.8562 + 172 CT 10 GLY CA 172 -0.0252 12.01 ; qtot 0.831 + 173 H1 10 GLY HA1 173 0.0698 1.008 ; qtot 0.9008 + 174 H1 10 GLY HA2 174 0.0698 1.008 ; qtot 0.9706 + 175 C 10 GLY C 175 0.5973 12.01 ; qtot 1.568 + 176 O 10 GLY O 176 -0.5679 16 ; qtot 1 +; residue 11 GLY rtp GLY q 0.0 + 177 N 11 GLY N 177 -0.4157 14.01 ; qtot 0.5843 + 178 H 11 GLY H 178 0.2719 1.008 ; qtot 0.8562 + 179 CT 11 GLY CA 179 -0.0252 12.01 ; qtot 0.831 + 180 H1 11 GLY HA1 180 0.0698 1.008 ; qtot 0.9008 + 181 H1 11 GLY HA2 181 0.0698 1.008 ; qtot 0.9706 + 182 C 11 GLY C 182 0.5973 12.01 ; qtot 1.568 + 183 O 11 GLY O 183 -0.5679 16 ; qtot 1 +; residue 12 PRO rtp PRO q 0.0 + 184 N 12 PRO N 184 -0.2548 14.01 ; qtot 0.7452 + 185 CT 12 PRO CD 185 0.0192 12.01 ; qtot 0.7644 + 186 H1 12 PRO HD1 186 0.0391 1.008 ; qtot 0.8035 + 187 H1 12 PRO HD2 187 0.0391 1.008 ; qtot 0.8426 + 188 CT 12 PRO CG 188 0.0189 12.01 ; qtot 0.8615 + 189 HC 12 PRO HG1 189 0.0213 1.008 ; qtot 0.8828 + 190 HC 12 PRO HG2 190 0.0213 1.008 ; qtot 0.9041 + 191 CT 12 PRO CB 191 -0.007 12.01 ; qtot 0.8971 + 192 HC 12 PRO HB1 192 0.0253 1.008 ; qtot 0.9224 + 193 HC 12 PRO HB2 193 0.0253 1.008 ; qtot 0.9477 + 194 CT 12 PRO CA 194 -0.0266 12.01 ; qtot 0.9211 + 195 H1 12 PRO HA 195 0.0641 1.008 ; qtot 0.9852 + 196 C 12 PRO C 196 0.5896 12.01 ; qtot 1.575 + 197 O 12 PRO O 197 -0.5748 16 ; qtot 1 +; residue 13 SER rtp SER q 0.0 + 198 N 13 SER N 198 -0.4157 14.01 ; qtot 0.5843 + 199 H 13 SER H 199 0.2719 1.008 ; qtot 0.8562 + 200 CT 13 SER CA 200 -0.0249 12.01 ; qtot 0.8313 + 201 H1 13 SER HA 201 0.0843 1.008 ; qtot 0.9156 + 202 CT 13 SER CB 202 0.2117 12.01 ; qtot 1.127 + 203 H1 13 SER HB1 203 0.0352 1.008 ; qtot 1.163 + 204 H1 13 SER HB2 204 0.0352 1.008 ; qtot 1.198 + 205 OH 13 SER OG 205 -0.6546 16 ; qtot 0.5431 + 206 HO 13 SER HG 206 0.4275 1.008 ; qtot 0.9706 + 207 C 13 SER C 207 0.5973 12.01 ; qtot 1.568 + 208 O 13 SER O 208 -0.5679 16 ; qtot 1 +; residue 14 SER rtp SER q 0.0 + 209 N 14 SER N 209 -0.4157 14.01 ; qtot 0.5843 + 210 H 14 SER H 210 0.2719 1.008 ; qtot 0.8562 + 211 CT 14 SER CA 211 -0.0249 12.01 ; qtot 0.8313 + 212 H1 14 SER HA 212 0.0843 1.008 ; qtot 0.9156 + 213 CT 14 SER CB 213 0.2117 12.01 ; qtot 1.127 + 214 H1 14 SER HB1 214 0.0352 1.008 ; qtot 1.163 + 215 H1 14 SER HB2 215 0.0352 1.008 ; qtot 1.198 + 216 OH 14 SER OG 216 -0.6546 16 ; qtot 0.5431 + 217 HO 14 SER HG 217 0.4275 1.008 ; qtot 0.9706 + 218 C 14 SER C 218 0.5973 12.01 ; qtot 1.568 + 219 O 14 SER O 219 -0.5679 16 ; qtot 1 +; residue 15 GLY rtp GLY q 0.0 + 220 N 15 GLY N 220 -0.4157 14.01 ; qtot 0.5843 + 221 H 15 GLY H 221 0.2719 1.008 ; qtot 0.8562 + 222 CT 15 GLY CA 222 -0.0252 12.01 ; qtot 0.831 + 223 H1 15 GLY HA1 223 0.0698 1.008 ; qtot 0.9008 + 224 H1 15 GLY HA2 224 0.0698 1.008 ; qtot 0.9706 + 225 C 15 GLY C 225 0.5973 12.01 ; qtot 1.568 + 226 O 15 GLY O 226 -0.5679 16 ; qtot 1 +; residue 16 ARG rtp ARG q +1.0 + 227 N 16 ARG N 227 -0.3479 14.01 ; qtot 0.6521 + 228 H 16 ARG H 228 0.2747 1.008 ; qtot 0.9268 + 229 CT 16 ARG CA 229 -0.2637 12.01 ; qtot 0.6631 + 230 H1 16 ARG HA 230 0.156 1.008 ; qtot 0.8191 + 231 CT 16 ARG CB 231 -0.0007 12.01 ; qtot 0.8184 + 232 HC 16 ARG HB1 232 0.0327 1.008 ; qtot 0.8511 + 233 HC 16 ARG HB2 233 0.0327 1.008 ; qtot 0.8838 + 234 CT 16 ARG CG 234 0.039 12.01 ; qtot 0.9228 + 235 HC 16 ARG HG1 235 0.0285 1.008 ; qtot 0.9513 + 236 HC 16 ARG HG2 236 0.0285 1.008 ; qtot 0.9798 + 237 CT 16 ARG CD 237 0.0486 12.01 ; qtot 1.028 + 238 H1 16 ARG HD1 238 0.0687 1.008 ; qtot 1.097 + 239 H1 16 ARG HD2 239 0.0687 1.008 ; qtot 1.166 + 240 N2 16 ARG NE 240 -0.5295 14.01 ; qtot 0.6363 + 241 H 16 ARG HE 241 0.3456 1.008 ; qtot 0.9819 + 242 CA 16 ARG CZ 242 0.8076 12.01 ; qtot 1.789 + 243 N2 16 ARG NH1 243 -0.8627 14.01 ; qtot 0.9268 + 244 H 16 ARG HH11 244 0.4478 1.008 ; qtot 1.375 + 245 H 16 ARG HH12 245 0.4478 1.008 ; qtot 1.822 + 246 N2 16 ARG NH2 246 -0.8627 14.01 ; qtot 0.9597 + 247 H 16 ARG HH21 247 0.4478 1.008 ; qtot 1.408 + 248 H 16 ARG HH22 248 0.4478 1.008 ; qtot 1.855 + 249 C 16 ARG C 249 0.7341 12.01 ; qtot 2.589 + 250 O 16 ARG O 250 -0.5894 16 ; qtot 2 +; residue 17 PRO rtp PRO q 0.0 + 251 N 17 PRO N 251 -0.2548 14.01 ; qtot 1.745 + 252 CT 17 PRO CD 252 0.0192 12.01 ; qtot 1.764 + 253 H1 17 PRO HD1 253 0.0391 1.008 ; qtot 1.804 + 254 H1 17 PRO HD2 254 0.0391 1.008 ; qtot 1.843 + 255 CT 17 PRO CG 255 0.0189 12.01 ; qtot 1.862 + 256 HC 17 PRO HG1 256 0.0213 1.008 ; qtot 1.883 + 257 HC 17 PRO HG2 257 0.0213 1.008 ; qtot 1.904 + 258 CT 17 PRO CB 258 -0.007 12.01 ; qtot 1.897 + 259 HC 17 PRO HB1 259 0.0253 1.008 ; qtot 1.922 + 260 HC 17 PRO HB2 260 0.0253 1.008 ; qtot 1.948 + 261 CT 17 PRO CA 261 -0.0266 12.01 ; qtot 1.921 + 262 H1 17 PRO HA 262 0.0641 1.008 ; qtot 1.985 + 263 C 17 PRO C 263 0.5896 12.01 ; qtot 2.575 + 264 O 17 PRO O 264 -0.5748 16 ; qtot 2 +; residue 18 PRO rtp PRO q 0.0 + 265 N 18 PRO N 265 -0.2548 14.01 ; qtot 1.745 + 266 CT 18 PRO CD 266 0.0192 12.01 ; qtot 1.764 + 267 H1 18 PRO HD1 267 0.0391 1.008 ; qtot 1.804 + 268 H1 18 PRO HD2 268 0.0391 1.008 ; qtot 1.843 + 269 CT 18 PRO CG 269 0.0189 12.01 ; qtot 1.862 + 270 HC 18 PRO HG1 270 0.0213 1.008 ; qtot 1.883 + 271 HC 18 PRO HG2 271 0.0213 1.008 ; qtot 1.904 + 272 CT 18 PRO CB 272 -0.007 12.01 ; qtot 1.897 + 273 HC 18 PRO HB1 273 0.0253 1.008 ; qtot 1.922 + 274 HC 18 PRO HB2 274 0.0253 1.008 ; qtot 1.948 + 275 CT 18 PRO CA 275 -0.0266 12.01 ; qtot 1.921 + 276 H1 18 PRO HA 276 0.0641 1.008 ; qtot 1.985 + 277 C 18 PRO C 277 0.5896 12.01 ; qtot 2.575 + 278 O 18 PRO O 278 -0.5748 16 ; qtot 2 +; residue 19 PRO rtp PRO q 0.0 + 279 N 19 PRO N 279 -0.2548 14.01 ; qtot 1.745 + 280 CT 19 PRO CD 280 0.0192 12.01 ; qtot 1.764 + 281 H1 19 PRO HD1 281 0.0391 1.008 ; qtot 1.804 + 282 H1 19 PRO HD2 282 0.0391 1.008 ; qtot 1.843 + 283 CT 19 PRO CG 283 0.0189 12.01 ; qtot 1.862 + 284 HC 19 PRO HG1 284 0.0213 1.008 ; qtot 1.883 + 285 HC 19 PRO HG2 285 0.0213 1.008 ; qtot 1.904 + 286 CT 19 PRO CB 286 -0.007 12.01 ; qtot 1.897 + 287 HC 19 PRO HB1 287 0.0253 1.008 ; qtot 1.922 + 288 HC 19 PRO HB2 288 0.0253 1.008 ; qtot 1.948 + 289 CT 19 PRO CA 289 -0.0266 12.01 ; qtot 1.921 + 290 H1 19 PRO HA 290 0.0641 1.008 ; qtot 1.985 + 291 C 19 PRO C 291 0.5896 12.01 ; qtot 2.575 + 292 O 19 PRO O 292 -0.5748 16 ; qtot 2 +; residue 20 SER rtp CSER q -1.0 + 293 N 20 SER N 293 -0.3821 14.01 ; qtot 1.618 + 294 H 20 SER H 294 0.2681 1.008 ; qtot 1.886 + 295 CT 20 SER CA 295 -0.2722 12.01 ; qtot 1.614 + 296 H1 20 SER HA 296 0.1304 1.008 ; qtot 1.744 + 297 CT 20 SER CB 297 0.1123 12.01 ; qtot 1.857 + 298 H1 20 SER HB1 298 0.0813 1.008 ; qtot 1.938 + 299 H1 20 SER HB2 299 0.0813 1.008 ; qtot 2.019 + 300 OH 20 SER OG 300 -0.6514 16 ; qtot 1.368 + 301 HO 20 SER HG 301 0.4474 1.008 ; qtot 1.815 + 302 C 20 SER C 302 0.8113 12.01 ; qtot 2.626 + 303 O2 20 SER OC1 303 -0.8132 16 ; qtot 1.813 + 304 O2 20 SER OC2 304 -0.8132 16 ; qtot 1 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 1 + 1 3 1 + 1 4 1 + 1 5 1 + 5 6 1 + 5 7 1 + 5 15 1 + 7 8 1 + 7 9 1 + 7 10 1 + 10 11 1 + 10 12 1 + 12 13 1 + 12 14 1 + 15 16 1 + 15 17 1 + 17 18 1 + 17 19 1 + 19 20 1 + 19 21 1 + 19 34 1 + 21 22 1 + 21 23 1 + 21 24 1 + 24 25 1 + 24 26 1 + 24 30 1 + 26 27 1 + 26 28 1 + 26 29 1 + 30 31 1 + 30 32 1 + 30 33 1 + 34 35 1 + 34 36 1 + 36 37 1 + 36 38 1 + 38 39 1 + 38 40 1 + 38 55 1 + 40 41 1 + 40 42 1 + 40 43 1 + 43 44 1 + 43 53 1 + 44 45 1 + 44 46 1 + 46 47 1 + 46 48 1 + 48 49 1 + 48 51 1 + 49 50 1 + 51 52 1 + 51 53 1 + 53 54 1 + 55 56 1 + 55 57 1 + 57 58 1 + 57 59 1 + 59 60 1 + 59 61 1 + 59 74 1 + 61 62 1 + 61 63 1 + 61 67 1 + 63 64 1 + 63 65 1 + 63 66 1 + 67 68 1 + 67 69 1 + 67 70 1 + 70 71 1 + 70 72 1 + 70 73 1 + 74 75 1 + 74 76 1 + 76 77 1 + 76 78 1 + 78 79 1 + 78 80 1 + 78 91 1 + 80 81 1 + 80 82 1 + 80 83 1 + 83 84 1 + 83 85 1 + 83 86 1 + 86 87 1 + 86 88 1 + 88 89 1 + 88 90 1 + 91 92 1 + 91 93 1 + 93 94 1 + 93 95 1 + 95 96 1 + 95 97 1 + 95 115 1 + 97 98 1 + 97 99 1 + 97 100 1 + 100 101 1 + 100 114 1 + 101 102 1 + 101 103 1 + 103 104 1 + 103 105 1 + 105 106 1 + 105 114 1 + 106 107 1 + 106 108 1 + 108 109 1 + 108 110 1 + 110 111 1 + 110 112 1 + 112 113 1 + 112 114 1 + 115 116 1 + 115 117 1 + 117 118 1 + 117 119 1 + 119 120 1 + 119 121 1 + 119 134 1 + 121 122 1 + 121 123 1 + 121 124 1 + 124 125 1 + 124 126 1 + 124 130 1 + 126 127 1 + 126 128 1 + 126 129 1 + 130 131 1 + 130 132 1 + 130 133 1 + 134 135 1 + 134 136 1 + 136 137 1 + 136 138 1 + 138 139 1 + 138 140 1 + 138 156 1 + 140 141 1 + 140 142 1 + 140 143 1 + 143 144 1 + 143 145 1 + 143 146 1 + 146 147 1 + 146 148 1 + 146 149 1 + 149 150 1 + 149 151 1 + 149 152 1 + 152 153 1 + 152 154 1 + 152 155 1 + 156 157 1 + 156 158 1 + 158 159 1 + 158 160 1 + 160 161 1 + 160 162 1 + 160 168 1 + 162 163 1 + 162 164 1 + 162 165 1 + 165 166 1 + 165 167 1 + 168 169 1 + 168 170 1 + 170 171 1 + 170 172 1 + 172 173 1 + 172 174 1 + 172 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1 + 255 257 1 + 255 258 1 + 258 259 1 + 258 260 1 + 258 261 1 + 261 262 1 + 261 263 1 + 263 264 1 + 263 265 1 + 265 266 1 + 265 275 1 + 266 267 1 + 266 268 1 + 266 269 1 + 269 270 1 + 269 271 1 + 269 272 1 + 272 273 1 + 272 274 1 + 272 275 1 + 275 276 1 + 275 277 1 + 277 278 1 + 277 279 1 + 279 280 1 + 279 289 1 + 280 281 1 + 280 282 1 + 280 283 1 + 283 284 1 + 283 285 1 + 283 286 1 + 286 287 1 + 286 288 1 + 286 289 1 + 289 290 1 + 289 291 1 + 291 292 1 + 291 293 1 + 293 294 1 + 293 295 1 + 295 296 1 + 295 297 1 + 295 302 1 + 297 298 1 + 297 299 1 + 297 300 1 + 300 301 1 + 302 303 1 + 302 304 1 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 8 1 + 1 9 1 + 1 10 1 + 1 16 1 + 1 17 1 + 2 6 1 + 2 7 1 + 2 15 1 + 3 6 1 + 3 7 1 + 3 15 1 + 4 6 1 + 4 7 1 + 4 15 1 + 5 11 1 + 5 12 1 + 5 18 1 + 5 19 1 + 6 8 1 + 6 9 1 + 6 10 1 + 6 16 1 + 6 17 1 + 7 13 1 + 7 14 1 + 7 16 1 + 7 17 1 + 8 11 1 + 8 12 1 + 8 15 1 + 9 11 1 + 9 12 1 + 9 15 1 + 10 15 1 + 11 13 1 + 11 14 1 + 15 20 1 + 15 21 1 + 15 34 1 + 16 18 1 + 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1 + 121 131 1 + 121 132 1 + 121 133 1 + 121 135 1 + 121 136 1 + 122 125 1 + 122 126 1 + 122 130 1 + 122 134 1 + 123 125 1 + 123 126 1 + 123 130 1 + 123 134 1 + 124 134 1 + 125 127 1 + 125 128 1 + 125 129 1 + 125 131 1 + 125 132 1 + 125 133 1 + 126 131 1 + 126 132 1 + 126 133 1 + 127 130 1 + 128 130 1 + 129 130 1 + 134 139 1 + 134 140 1 + 134 156 1 + 135 137 1 + 135 138 1 + 136 141 1 + 136 142 1 + 136 143 1 + 136 157 1 + 136 158 1 + 137 139 1 + 137 140 1 + 137 156 1 + 138 144 1 + 138 145 1 + 138 146 1 + 138 159 1 + 138 160 1 + 139 141 1 + 139 142 1 + 139 143 1 + 139 157 1 + 139 158 1 + 140 147 1 + 140 148 1 + 140 149 1 + 140 157 1 + 140 158 1 + 141 144 1 + 141 145 1 + 141 146 1 + 141 156 1 + 142 144 1 + 142 145 1 + 142 146 1 + 142 156 1 + 143 150 1 + 143 151 1 + 143 152 1 + 143 156 1 + 144 147 1 + 144 148 1 + 144 149 1 + 145 147 1 + 145 148 1 + 145 149 1 + 146 153 1 + 146 154 1 + 146 155 1 + 147 150 1 + 147 151 1 + 147 152 1 + 148 150 1 + 148 151 1 + 148 152 1 + 150 153 1 + 150 154 1 + 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+ 297 295 302 304 9 + 295 297 300 301 9 + 298 297 300 301 9 + 299 297 300 301 9 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 5 17 15 16 4 + 7 12 10 11 4 + 10 13 12 14 4 + 15 19 17 18 4 + 19 36 34 35 4 + 34 38 36 37 4 + 38 57 55 56 4 + 40 43 53 44 4 + 43 46 44 45 4 + 43 51 53 54 4 + 44 48 46 47 4 + 46 51 48 49 4 + 48 53 51 52 4 + 55 59 57 58 4 + 59 76 74 75 4 + 74 78 76 77 4 + 78 93 91 92 4 + 83 88 86 87 4 + 86 89 88 90 4 + 91 95 93 94 4 + 95 117 115 116 4 + 100 103 101 102 4 + 101 105 103 104 4 + 101 100 97 114 4 + 105 108 106 107 4 + 106 110 108 109 4 + 108 112 110 111 4 + 110 114 112 113 4 + 115 119 117 118 4 + 119 136 134 135 4 + 134 138 136 137 4 + 138 158 156 157 4 + 156 160 158 159 4 + 160 170 168 169 4 + 162 166 165 167 4 + 168 172 170 171 4 + 172 177 175 176 4 + 175 179 177 178 4 + 179 184 182 183 4 + 182 185 184 194 4 + 194 198 196 197 4 + 196 200 198 199 4 + 200 209 207 208 4 + 207 211 209 210 4 + 211 220 218 219 4 + 218 222 220 221 4 + 222 227 225 226 4 + 225 229 227 228 4 + 229 251 249 250 4 + 237 242 240 241 4 + 240 243 242 246 4 + 242 244 243 245 4 + 242 247 246 248 4 + 249 252 251 261 4 + 261 265 263 264 4 + 263 266 265 275 4 + 275 279 277 278 4 + 277 280 279 289 4 + 289 293 291 292 4 + 291 295 293 294 4 + 295 303 302 304 4 + +; Include Position restraint file +#ifdef POSRES +#include "posre.itp" +#endif + +; Include water topology +#include "amber99sb.ff/tip3p.itp" + +#ifdef POSRES_WATER +; Position restraint for each water oxygen +[ position_restraints ] +; i funct fcx fcy fcz + 1 1 1000 1000 1000 +#endif + +; Include topology for ions +#include "amber99sb.ff/ions.itp" + +[ system ] +; Name +TC5B in water + +[ molecules ] +; Compound #mols +Protein_chain_A 1 +SOL 3056 +CL 1 diff --git a/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/000/trust_lvl1.dat b/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/000/trust_lvl1.dat new file mode 100644 index 00000000..cf2650d5 --- /dev/null +++ b/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/000/trust_lvl1.dat @@ -0,0 +1 @@ +2.000000 diff --git a/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/001/conf.gro b/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/001/conf.gro new file mode 100644 index 00000000..2f667053 --- /dev/null +++ b/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/001/conf.gro @@ -0,0 +1,9476 @@ +TC5B in water + 9473 + 1ASN N 1 1.120 2.777 1.604 -0.6201 0.2837 0.1286 + 1ASN H1 2 1.019 2.783 1.601 -0.5687 1.3644 0.5561 + 1ASN H2 3 1.153 2.821 1.689 1.0401 0.0871 -0.3980 + 1ASN H3 4 1.161 2.838 1.535 1.5769 1.9049 2.8145 + 1ASN CA 5 1.168 2.638 1.579 0.2191 -0.0103 0.2400 + 1ASN HA 6 1.125 2.593 1.668 -1.8332 -1.8518 -1.6038 + 1ASN CB 7 1.106 2.584 1.452 0.2401 0.2985 0.6630 + 1ASN HB1 8 1.159 2.612 1.361 -0.9504 1.6209 0.3733 + 1ASN HB2 9 0.999 2.603 1.451 -0.2925 -2.3867 -2.0511 + 1ASN CG 10 1.113 2.433 1.472 0.0870 0.4633 0.9903 + 1ASN OD1 11 1.042 2.370 1.550 0.1301 -0.3259 0.2855 + 1ASN ND2 12 1.205 2.366 1.401 0.4309 0.6028 -0.7961 + 1ASN HD21 13 1.272 2.414 1.342 1.2710 -1.2210 -1.3453 + 1ASN HD22 14 1.222 2.269 1.424 5.5803 1.7282 0.7256 + 1ASN C 15 1.318 2.626 1.577 0.3732 -0.4514 -0.9065 + 1ASN O 16 1.362 2.526 1.628 0.5213 -0.7825 0.1721 + 2LEU N 17 1.388 2.728 1.523 -0.3547 -0.1980 -0.5603 + 2LEU H 18 1.345 2.810 1.483 0.6576 0.1328 -1.0069 + 2LEU CA 19 1.533 2.725 1.497 -0.4584 -0.3686 1.2633 + 2LEU HA 20 1.556 2.636 1.438 0.7515 2.6616 -3.0643 + 2LEU CB 21 1.566 2.829 1.389 -0.0831 0.3878 0.2438 + 2LEU HB1 22 1.487 2.817 1.315 2.2682 2.4597 -2.7386 + 2LEU HB2 23 1.659 2.802 1.340 -0.2791 -1.3193 0.7917 + 2LEU CG 24 1.568 2.974 1.437 0.3395 0.1510 -0.9432 + 2LEU HG 25 1.486 2.998 1.505 1.2657 1.2880 -0.1959 + 2LEU CD1 26 1.692 3.007 1.524 0.1025 0.2489 0.0084 + 2LEU HD11 27 1.668 2.984 1.628 0.1905 -0.2929 -0.0880 + 2LEU HD12 28 1.783 2.961 1.486 -0.3061 0.8661 -1.7743 + 2LEU HD13 29 1.707 3.114 1.516 -0.5369 0.3690 0.3310 + 2LEU CD2 30 1.569 3.074 1.323 -0.7748 -0.7214 0.3664 + 2LEU HD21 31 1.549 3.181 1.333 -1.9083 -0.7859 -1.0137 + 2LEU HD22 32 1.669 3.075 1.277 0.2388 2.3545 2.4601 + 2LEU HD23 33 1.493 3.032 1.257 -1.3688 -1.5016 1.5433 + 2LEU C 34 1.624 2.724 1.623 0.3777 -1.1878 -0.4136 + 2LEU O 35 1.742 2.689 1.611 0.6090 -0.2264 0.6847 + 3TYR N 36 1.575 2.761 1.739 -0.5983 -0.1989 -0.0916 + 3TYR H 37 1.482 2.801 1.745 -0.9165 -0.5517 -2.1884 + 3TYR CA 38 1.652 2.746 1.862 -0.6920 -0.1044 0.2664 + 3TYR HA 39 1.760 2.760 1.848 -0.9632 3.6825 1.3711 + 3TYR CB 40 1.615 2.858 1.960 -0.0739 -0.0484 0.4927 + 3TYR HB1 41 1.507 2.871 1.964 -0.5875 -2.7078 -2.6063 + 3TYR HB2 42 1.648 2.955 1.924 1.0948 -0.6156 -0.0188 + 3TYR CG 43 1.661 2.837 2.109 0.3788 0.6466 -0.6075 + 3TYR CD1 44 1.572 2.778 2.199 -0.0254 -0.6990 0.0749 + 3TYR HD1 45 1.488 2.723 2.160 -0.0130 0.9177 -2.3354 + 3TYR CE1 46 1.603 2.769 2.335 0.1504 0.4692 0.3918 + 3TYR HE1 47 1.533 2.729 2.408 0.6915 -0.6905 0.2730 + 3TYR CZ 48 1.735 2.816 2.379 0.2912 0.4293 0.6536 + 3TYR OH 49 1.767 2.801 2.507 -0.0234 -0.3806 0.1300 + 3TYR HH 50 1.843 2.853 2.533 1.7187 -1.3700 -2.7034 + 3TYR CE2 51 1.825 2.871 2.288 0.1244 0.0060 0.3138 + 3TYR HE2 52 1.924 2.903 2.317 -0.2599 1.4465 0.0487 + 3TYR CD2 53 1.782 2.885 2.156 -0.2822 0.0324 -0.0376 + 3TYR HD2 54 1.850 2.928 2.083 0.4881 -0.8467 0.1386 + 3TYR C 55 1.626 2.606 1.915 -0.0869 -0.3847 0.3314 + 3TYR O 56 1.718 2.542 1.967 0.1773 -1.0095 -0.0412 + 4ILE N 57 1.508 2.551 1.894 -0.1192 -0.5846 0.4933 + 4ILE H 58 1.444 2.599 1.832 0.3982 0.2361 0.5875 + 4ILE CA 59 1.495 2.410 1.917 -0.0087 0.0216 -0.2539 + 4ILE HA 60 1.535 2.406 2.019 2.6183 0.1701 -1.2297 + 4ILE CB 61 1.348 2.362 1.920 0.6304 0.1871 -0.6147 + 4ILE HB 62 1.298 2.414 1.839 -0.0461 -0.3534 -0.5472 + 4ILE CG2 63 1.331 2.206 1.893 -0.1702 -0.7206 0.0810 + 4ILE HG21 64 1.227 2.181 1.914 -0.5506 1.5689 1.0655 + 4ILE HG22 65 1.363 2.184 1.791 0.9725 0.1914 0.2305 + 4ILE HG23 66 1.394 2.150 1.961 1.2334 -1.2055 -1.6002 + 4ILE CG1 67 1.262 2.409 2.038 -0.3530 0.3890 -0.6077 + 4ILE HG11 68 1.161 2.370 2.024 -1.4941 3.3117 -0.8927 + 4ILE HG12 69 1.257 2.518 2.044 -0.3100 0.3419 0.3131 + 4ILE CD 70 1.319 2.363 2.172 0.3303 -0.2073 -0.6480 + 4ILE HD1 71 1.262 2.398 2.258 -0.8631 -1.2498 -1.0033 + 4ILE HD2 72 1.337 2.255 2.169 0.1797 -0.2169 -1.3469 + 4ILE HD3 73 1.415 2.415 2.180 -1.2155 2.3935 1.5835 + 4ILE C 74 1.590 2.326 1.829 -0.5824 0.4488 -0.1795 + 4ILE O 75 1.663 2.237 1.877 -0.1599 0.6574 0.2925 + 5GLN N 76 1.600 2.363 1.702 -0.3124 -0.1908 -0.2418 + 5GLN H 77 1.539 2.425 1.650 0.8470 0.8208 -0.4124 + 5GLN CA 78 1.685 2.288 1.610 -0.6444 0.0563 -0.9613 + 5GLN HA 79 1.663 2.181 1.614 0.4796 -0.1668 -0.4660 + 5GLN CB 80 1.645 2.336 1.471 0.3501 -0.7326 0.4093 + 5GLN HB1 81 1.673 2.441 1.461 1.1812 -1.0109 -0.2115 + 5GLN HB2 82 1.538 2.328 1.454 0.3959 -1.2630 0.3827 + 5GLN CG 83 1.711 2.260 1.356 0.1198 0.3377 -0.1474 + 5GLN HG1 84 1.818 2.276 1.365 0.0561 0.3050 0.7126 + 5GLN HG2 85 1.685 2.291 1.255 0.9372 0.3581 -0.3508 + 5GLN CD 86 1.699 2.104 1.367 0.3217 -0.2519 0.4393 + 5GLN OE1 87 1.591 2.053 1.390 0.2138 -0.2487 0.6958 + 5GLN NE2 88 1.809 2.026 1.363 0.0863 -0.1630 -0.4786 + 5GLN HE21 89 1.901 2.067 1.370 0.1764 -0.2407 -1.1561 + 5GLN HE22 90 1.798 1.926 1.362 0.0815 -0.1840 1.4526 + 5GLN C 91 1.835 2.305 1.637 0.2930 0.0894 -0.9199 + 5GLN O 92 1.916 2.208 1.605 -0.2397 -0.2381 -0.4353 + 6TRP N 93 1.880 2.420 1.686 -0.4164 0.3746 -0.0131 + 6TRP H 94 1.819 2.500 1.672 -2.1980 -0.7648 1.0687 + 6TRP CA 95 2.009 2.439 1.744 -0.1222 0.0715 0.3007 + 6TRP HA 96 2.082 2.411 1.668 -2.5750 0.9523 -2.4293 + 6TRP CB 97 2.033 2.587 1.767 -0.5089 0.0182 -0.0627 + 6TRP HB1 98 1.948 2.627 1.822 -0.3755 -0.9798 0.8996 + 6TRP HB2 99 2.029 2.631 1.668 -0.4630 -0.8204 -0.4439 + 6TRP CG 100 2.162 2.624 1.835 -0.5185 0.1998 -0.8424 + 6TRP CD1 101 2.268 2.661 1.770 -0.3338 -0.9326 0.2487 + 6TRP HD1 102 2.270 2.666 1.662 -1.0560 -0.5838 0.2477 + 6TRP NE1 103 2.366 2.691 1.855 0.5288 -0.5728 0.7138 + 6TRP HE1 104 2.458 2.727 1.834 0.6815 -0.8900 0.8268 + 6TRP CE2 105 2.326 2.674 1.988 -0.1355 -1.0867 0.0959 + 6TRP CZ2 106 2.390 2.681 2.110 -0.0223 -0.0772 0.0068 + 6TRP HZ2 107 2.493 2.711 2.118 0.0169 0.5503 -2.4993 + 6TRP CH2 108 2.319 2.650 2.227 0.4484 -0.7287 -0.4951 + 6TRP HH2 109 2.360 2.667 2.326 0.1779 -0.4456 -0.4327 + 6TRP CZ3 110 2.182 2.624 2.221 -0.1543 0.1269 -0.3014 + 6TRP HZ3 111 2.121 2.619 2.310 1.9741 2.1015 1.3504 + 6TRP CE3 112 2.119 2.607 2.098 -0.5257 0.1883 0.1247 + 6TRP HE3 113 2.017 2.571 2.101 -0.3672 -0.5102 -2.0950 + 6TRP CD2 114 2.190 2.629 1.979 0.5470 -0.2996 0.3315 + 6TRP C 115 2.037 2.352 1.872 0.4239 0.0987 0.3560 + 6TRP O 116 2.139 2.286 1.894 -0.1175 0.0325 0.2237 + 7LEU N 117 1.930 2.342 1.955 0.1692 -0.0661 0.7264 + 7LEU H 118 1.850 2.400 1.935 -0.5864 -1.2632 0.2346 + 7LEU CA 119 1.930 2.279 2.083 0.4129 -0.5378 0.3986 + 7LEU HA 120 2.021 2.311 2.135 -0.6794 0.2514 1.8485 + 7LEU CB 121 1.811 2.322 2.172 -0.0899 -0.7174 0.0627 + 7LEU HB1 122 1.720 2.301 2.117 2.4795 -2.4881 -3.7439 + 7LEU HB2 123 1.815 2.430 2.183 -0.6381 -0.8720 2.1092 + 7LEU CG 124 1.814 2.256 2.310 0.8375 -0.4696 -0.3050 + 7LEU HG 125 1.799 2.150 2.290 -1.8601 0.0495 -1.3169 + 7LEU CD1 126 1.949 2.296 2.381 -0.3362 0.0231 0.1938 + 7LEU HD11 127 1.936 2.270 2.486 -0.2536 1.9859 0.6999 + 7LEU HD12 128 2.035 2.239 2.345 -0.7957 0.2220 -1.2639 + 7LEU HD13 129 1.966 2.403 2.376 -1.2501 0.0964 -2.6074 + 7LEU CD2 130 1.705 2.313 2.399 -0.7971 -0.1801 1.1401 + 7LEU HD21 131 1.680 2.238 2.474 1.7397 -2.3053 -0.0745 + 7LEU HD22 132 1.736 2.407 2.446 -0.5319 -0.5761 1.7714 + 7LEU HD23 133 1.611 2.333 2.348 -0.0264 1.4982 0.3352 + 7LEU C 134 1.929 2.126 2.065 0.0865 -0.0733 -0.4135 + 7LEU O 135 1.999 2.059 2.141 0.2676 0.4981 -0.0511 + 8LYS N 136 1.853 2.070 1.968 -0.3590 0.0820 -0.3972 + 8LYS H 137 1.798 2.123 1.902 -0.6837 -0.8351 -0.8675 + 8LYS CA 138 1.851 1.922 1.957 0.7452 -0.4942 -0.6778 + 8LYS HA 139 1.878 1.882 2.055 1.5856 -1.1442 -1.1693 + 8LYS CB 140 1.708 1.867 1.922 -0.0585 0.2158 1.0440 + 8LYS HB1 141 1.643 1.915 1.995 -1.3352 -1.0382 0.7678 + 8LYS HB2 142 1.701 1.758 1.928 0.7025 0.0779 -0.5538 + 8LYS CG 143 1.661 1.906 1.780 0.6693 0.2761 0.0887 + 8LYS HG1 144 1.720 1.841 1.716 -1.7366 -0.0427 -1.8438 + 8LYS HG2 145 1.684 2.009 1.753 0.8282 0.3494 0.5022 + 8LYS CD 146 1.505 1.871 1.767 0.5497 -0.0215 -0.5448 + 8LYS HD1 147 1.459 1.936 1.842 3.3239 -1.0650 2.1811 + 8LYS HD2 148 1.471 1.771 1.794 -0.1828 -0.4615 -2.9850 + 8LYS CE 149 1.447 1.922 1.635 -0.6762 0.1803 -0.0892 + 8LYS HE1 150 1.486 2.024 1.633 -1.4558 0.4717 -0.4840 + 8LYS HE2 151 1.338 1.925 1.645 -0.8055 -3.4677 0.0929 + 8LYS NZ 152 1.482 1.830 1.526 -0.3981 -0.3640 0.1966 + 8LYS HZ1 153 1.431 1.743 1.522 -3.1644 1.2249 -0.4184 + 8LYS HZ2 154 1.474 1.871 1.434 -2.1265 -1.2564 -0.0662 + 8LYS HZ3 155 1.580 1.807 1.533 -0.8783 -3.2573 -1.7800 + 8LYS C 156 1.953 1.861 1.866 -0.2009 0.4899 -0.0239 + 8LYS O 157 1.990 1.749 1.878 0.1722 0.3986 -0.2709 + 9ASP N 158 2.011 1.950 1.787 0.4096 0.2529 -0.2241 + 9ASP H 159 1.988 2.048 1.801 1.4209 0.5447 -0.5870 + 9ASP CA 160 2.148 1.927 1.734 -0.1794 -1.0096 0.2157 + 9ASP HA 161 2.142 1.831 1.683 1.2673 -1.5277 0.9765 + 9ASP CB 162 2.196 2.037 1.636 0.7112 0.2942 -0.1027 + 9ASP HB1 163 2.194 2.134 1.687 -0.3998 0.9822 -1.3976 + 9ASP HB2 164 2.117 2.042 1.561 0.4408 0.5053 0.1907 + 9ASP CG 165 2.329 2.005 1.563 0.1553 0.4248 -0.4755 + 9ASP OD1 166 2.340 1.904 1.494 -0.2231 -0.3584 -0.4000 + 9ASP OD2 167 2.430 2.084 1.578 0.4167 0.5027 0.2556 + 9ASP C 168 2.248 1.905 1.853 0.1030 -0.0218 -0.3261 + 9ASP O 169 2.336 1.819 1.851 -0.2910 -0.2499 0.3530 + 10GLY N 170 2.224 1.971 1.965 0.6762 -0.0136 0.1242 + 10GLY H 171 2.141 2.029 1.959 0.4168 -0.5533 -1.7616 + 10GLY CA 172 2.290 1.956 2.095 0.3911 -1.2923 0.2538 + 10GLY HA1 173 2.381 1.897 2.082 0.3838 -1.3285 0.3647 + 10GLY HA2 174 2.221 1.895 2.155 1.7462 -1.6329 1.4964 + 10GLY C 175 2.323 2.090 2.160 0.2386 0.4802 -0.0372 + 10GLY O 176 2.349 2.086 2.276 -0.1291 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752SOL OW 2498 1.663 3.198 3.472 0.3576 0.4224 -0.0566 + 752SOL HW1 2499 1.571 3.186 3.496 -0.0875 0.6418 -1.5822 + 752SOL HW2 2500 1.706 3.227 3.553 -0.8709 0.1322 0.7095 + 753SOL OW 2501 0.391 2.817 2.060 0.2977 -0.3432 0.5573 + 753SOL HW1 2502 0.348 2.732 2.066 -0.4762 -0.0120 -0.2218 + 753SOL HW2 2503 0.483 2.797 2.043 -0.0788 -1.0013 -0.6810 + 754SOL OW 2504 0.489 2.611 2.766 -0.6353 -0.1360 -0.0450 + 754SOL HW1 2505 0.421 2.604 2.833 0.0828 -2.0594 0.5197 + 754SOL HW2 2506 0.562 2.655 2.810 -0.4504 -0.6940 0.2062 + 755SOL OW 2507 0.075 4.052 3.470 -0.1164 -0.2354 0.4617 + 755SOL HW1 2508 0.088 4.070 3.377 -0.5940 -0.9039 0.2607 + 755SOL HW2 2509 0.110 4.129 3.514 0.1539 0.0685 -0.2682 + 756SOL OW 2510 4.281 1.228 1.549 0.0155 -0.7103 -0.5246 + 756SOL HW1 2511 4.255 1.201 1.461 0.4182 -2.5882 -0.0924 + 756SOL HW2 2512 4.369 1.191 1.560 -0.8576 -2.3025 1.4291 + 757SOL OW 2513 0.925 2.232 4.093 -0.4596 -0.0501 0.2307 + 757SOL HW1 2514 1.018 2.252 4.103 -0.6415 1.3418 -0.7367 + 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HW1 2532 4.077 4.044 1.933 0.2614 0.6243 -2.0697 + 763SOL HW2 2533 3.954 3.970 1.983 1.7726 -0.5859 -0.0367 + 764SOL OW 2534 0.813 3.083 3.078 0.3614 -0.2147 0.1036 + 764SOL HW1 2535 0.875 3.108 3.010 -0.0137 -1.3607 -0.6812 + 764SOL HW2 2536 0.764 3.163 3.096 0.5713 0.1470 -0.8727 + 765SOL OW 2537 0.273 3.806 4.474 -0.1254 -0.1293 0.4174 + 765SOL HW1 2538 0.217 3.839 4.403 1.0802 1.6328 0.2803 + 765SOL HW2 2539 0.211 3.772 4.539 -1.2557 -1.2671 -1.2158 + 766SOL OW 2540 3.952 2.893 2.646 -0.2885 0.1120 0.1393 + 766SOL HW1 2541 3.935 2.944 2.567 1.0873 -0.2173 -0.3876 + 766SOL HW2 2542 4.045 2.906 2.664 -0.4396 -0.3403 1.3366 + 767SOL OW 2543 1.381 2.309 3.777 -0.2379 0.2369 0.2270 + 767SOL HW1 2544 1.422 2.233 3.737 -0.1054 -0.3208 1.4094 + 767SOL HW2 2545 1.451 2.374 3.783 0.4450 -0.6580 2.0946 + 768SOL OW 2546 4.185 2.427 1.542 -0.1425 0.0727 0.1239 + 768SOL HW1 2547 4.103 2.401 1.501 -0.5811 -1.0230 1.6495 + 768SOL HW2 2548 4.172 2.519 1.566 -0.7051 0.0690 -0.1665 + 769SOL OW 2549 3.038 4.251 0.026 -0.1832 -0.3535 -0.4507 + 769SOL HW1 2550 3.019 4.250 0.120 -1.0959 -0.6423 -0.6356 + 769SOL HW2 2551 2.957 4.220 -0.015 0.6232 -1.3865 -1.2713 + 770SOL OW 2552 0.538 3.569 3.065 0.4484 0.3254 0.1061 + 770SOL HW1 2553 0.466 3.506 3.069 0.0776 0.6968 -0.6422 + 770SOL HW2 2554 0.563 3.571 2.973 0.9848 0.6845 0.2586 + 771SOL OW 2555 3.599 1.871 3.020 -0.2417 0.2400 0.2603 + 771SOL HW1 2556 3.675 1.910 2.978 0.2044 -0.1713 0.6822 + 771SOL HW2 2557 3.599 1.780 2.992 0.0665 -0.0434 1.1487 + 772SOL OW 2558 0.197 2.452 2.800 -0.0611 -0.0920 0.1097 + 772SOL HW1 2559 0.156 2.495 2.875 1.3335 2.2047 -0.4001 + 772SOL HW2 2560 0.239 2.374 2.837 -0.9403 0.0349 1.3992 + 773SOL OW 2561 1.550 2.375 4.070 0.0352 -0.2657 0.3431 + 773SOL HW1 2562 1.563 2.459 4.025 -0.4422 -0.6759 -0.5603 + 773SOL HW2 2563 1.458 2.375 4.095 0.3165 -0.0039 1.4147 + 774SOL OW 2564 0.582 2.675 3.857 0.0961 0.5608 0.0208 + 774SOL HW1 2565 0.524 2.611 3.817 0.3460 0.2847 0.1052 + 774SOL HW2 2566 0.524 2.746 3.884 -0.0282 0.9472 -1.2156 + 775SOL OW 2567 0.818 4.010 2.337 0.5648 0.8874 -0.2163 + 775SOL HW1 2568 0.897 4.053 2.368 0.5772 0.7560 -0.0691 + 775SOL HW2 2569 0.750 4.036 2.399 0.9537 -0.8134 0.9677 + 776SOL OW 2570 2.088 0.035 3.681 -0.0496 -0.1678 0.1884 + 776SOL HW1 2571 2.050 0.038 3.769 -0.8125 0.5833 -0.1594 + 776SOL HW2 2572 2.043 -0.038 3.638 -0.5380 0.2187 0.0366 + 777SOL OW 2573 4.002 2.142 0.452 -0.4216 0.1974 -0.4415 + 777SOL HW1 2574 4.057 2.144 0.530 -2.1943 1.2551 0.8033 + 777SOL HW2 2575 4.064 2.128 0.379 1.2653 -0.5664 1.0950 + 778SOL OW 2576 1.508 3.410 2.905 0.4111 -0.6158 0.2012 + 778SOL HW1 2577 1.453 3.412 2.983 -0.0203 -2.0009 -0.0591 + 778SOL HW2 2578 1.452 3.445 2.836 0.0754 -1.3734 0.0819 + 779SOL OW 2579 0.728 2.957 2.730 0.4137 -0.1769 0.0424 + 779SOL HW1 2580 0.660 2.972 2.663 0.6766 0.6154 -0.0521 + 779SOL HW2 2581 0.779 2.884 2.696 -0.4438 -0.8298 0.1499 + 780SOL OW 2582 4.147 1.293 2.227 -0.3675 0.1315 -0.1707 + 780SOL HW1 2583 4.204 1.365 2.253 -0.1127 -0.2788 0.4200 + 780SOL HW2 2584 4.119 1.253 2.309 -0.4825 -0.4662 -0.4952 + 781SOL OW 2585 1.942 2.342 3.791 -0.5644 0.4711 0.3711 + 781SOL HW1 2586 1.902 2.417 3.835 -2.0832 0.5138 -1.0516 + 781SOL HW2 2587 1.891 2.331 3.711 2.1018 0.3876 -1.3881 + 782SOL OW 2588 0.981 3.018 2.818 -0.0912 -0.1220 -0.7388 + 782SOL HW1 2589 0.892 3.050 2.807 0.7567 2.0709 -1.5006 + 782SOL HW2 2590 1.036 3.091 2.790 1.9458 -1.2997 0.1075 + 783SOL OW 2591 0.720 2.704 2.911 0.7988 -0.4246 0.0882 + 783SOL HW1 2592 0.804 2.669 2.881 0.7752 -0.1430 -0.3025 + 783SOL HW2 2593 0.740 2.792 2.943 0.7655 -0.5982 0.5883 + 784SOL OW 2594 1.666 1.946 2.543 -0.0554 -0.1365 -0.4142 + 784SOL HW1 2595 1.650 1.854 2.562 1.4975 -0.7548 -1.8652 + 784SOL HW2 2596 1.582 1.979 2.513 -1.2247 -0.4367 2.3971 + 785SOL OW 2597 2.423 4.433 4.003 0.0944 -0.4064 -0.3766 + 785SOL HW1 2598 2.471 4.492 4.061 -0.3678 -0.9479 0.5831 + 785SOL HW2 2599 2.480 4.357 3.994 1.0716 0.5369 -2.3166 + 786SOL OW 2600 0.746 4.221 4.294 0.1341 -0.0299 0.1415 + 786SOL HW1 2601 0.782 4.308 4.275 -1.7871 1.1928 1.8851 + 786SOL HW2 2602 0.779 4.199 4.381 -0.5278 -0.4170 0.2994 + 787SOL OW 2603 0.878 2.608 1.677 0.1607 -0.3766 -0.2763 + 787SOL HW1 2604 0.860 2.616 1.771 -0.0818 0.0187 -0.3551 + 787SOL HW2 2605 0.806 2.554 1.643 0.5347 -0.9610 -0.1454 + 788SOL OW 2606 4.569 3.131 2.613 0.5341 0.5022 -0.3511 + 788SOL HW1 2607 4.529 3.058 2.564 -0.7169 0.5540 0.5872 + 788SOL HW2 2608 4.615 3.089 2.685 -0.6774 0.6626 0.5314 + 789SOL OW 2609 0.941 2.649 2.702 -0.1733 0.1249 -0.1792 + 789SOL HW1 2610 0.934 2.653 2.606 -0.1356 -0.7183 -0.2272 + 789SOL HW2 2611 0.967 2.558 2.719 0.5338 0.4748 0.5902 + 790SOL OW 2612 1.319 3.025 3.072 -0.0066 0.0300 -0.2306 + 790SOL HW1 2613 1.326 2.951 3.013 2.1743 -0.2017 0.2984 + 790SOL HW2 2614 1.356 3.098 3.023 -0.5560 0.4113 -0.0899 + 791SOL OW 2615 1.964 2.859 3.768 -0.3537 0.3306 -0.0566 + 791SOL HW1 2616 1.959 2.951 3.795 0.1659 0.1446 0.6876 + 791SOL HW2 2617 2.005 2.862 3.682 2.9949 0.5872 1.4427 + 792SOL OW 2618 1.277 2.799 1.131 -0.2898 -0.0652 -0.2044 + 792SOL HW1 2619 1.318 2.822 1.047 1.3439 -0.1085 0.5631 + 792SOL HW2 2620 1.293 2.705 1.140 -0.6247 -0.0951 0.0673 + 793SOL OW 2621 1.170 2.665 3.894 -0.2981 0.0980 -0.3599 + 793SOL HW1 2622 1.182 2.759 3.902 0.6347 -0.1485 1.5086 + 793SOL HW2 2623 1.076 2.653 3.885 -0.5915 1.1322 1.1147 + 794SOL OW 2624 1.412 3.363 3.143 -0.2735 0.0147 -0.1813 + 794SOL HW1 2625 1.360 3.348 3.222 -0.1404 -3.1844 -0.6425 + 794SOL HW2 2626 1.503 3.357 3.172 -0.1482 2.5163 0.0535 + 795SOL OW 2627 4.229 3.714 1.787 -0.7013 -0.1324 -0.3997 + 795SOL HW1 2628 4.295 3.721 1.718 -0.1752 -3.1279 -0.2800 + 795SOL HW2 2629 4.271 3.751 1.865 0.2425 -0.5353 -0.7128 + 796SOL OW 2630 1.752 3.542 2.623 -0.1283 -0.2712 0.3395 + 796SOL HW1 2631 1.678 3.497 2.582 0.2628 -1.4433 0.8942 + 796SOL HW2 2632 1.830 3.502 2.584 0.2323 -0.2399 1.0112 + 797SOL OW 2633 4.052 2.397 3.335 -0.6186 -0.0139 -0.4057 + 797SOL HW1 2634 4.089 2.485 3.341 1.4380 -0.9773 2.6946 + 797SOL HW2 2635 3.997 2.390 3.413 1.0637 -2.2266 0.6158 + 798SOL OW 2636 4.512 1.316 2.543 0.6335 0.0103 -0.3867 + 798SOL HW1 2637 4.443 1.276 2.491 0.1475 -0.0183 0.2787 + 798SOL HW2 2638 4.517 1.262 2.622 0.6430 0.6749 0.0743 + 799SOL OW 2639 1.931 3.089 2.791 0.2821 -0.0428 0.2673 + 799SOL HW1 2640 1.934 3.005 2.837 0.3598 -0.1081 0.1421 + 799SOL HW2 2641 1.976 3.150 2.850 -2.7995 0.6956 2.0117 + 800SOL OW 2642 4.174 2.619 3.514 0.0939 0.0671 -0.0011 + 800SOL HW1 2643 4.242 2.635 3.579 0.7542 -0.5868 -0.5240 + 800SOL HW2 2644 4.139 2.706 3.495 -0.7261 0.1723 1.8797 + 801SOL OW 2645 1.128 3.422 1.743 0.1350 0.2404 0.2874 + 801SOL HW1 2646 1.146 3.511 1.713 1.7048 -0.3946 -0.7745 + 801SOL HW2 2647 1.169 3.417 1.829 -0.6134 0.7788 0.6716 + 802SOL OW 2648 4.198 2.058 2.996 -0.0905 0.1316 -0.2228 + 802SOL HW1 2649 4.140 2.132 3.015 -1.6383 -1.7614 2.7249 + 802SOL HW2 2650 4.274 2.072 3.054 0.8674 0.7559 -1.5827 + 803SOL OW 2651 2.260 4.224 1.715 -0.0927 0.8993 -0.1737 + 803SOL HW1 2652 2.238 4.155 1.777 2.0250 0.4739 0.1406 + 803SOL HW2 2653 2.180 4.275 1.706 -0.9481 -0.1201 1.5071 + 804SOL OW 2654 0.904 4.443 3.065 -0.1181 -0.4127 -0.0513 + 804SOL HW1 2655 0.989 4.486 3.060 -0.8169 1.0402 0.1313 + 804SOL HW2 2656 0.923 4.349 3.063 1.5681 -0.1127 1.3630 + 805SOL OW 2657 4.152 0.796 3.219 -0.2385 0.3397 0.2280 + 805SOL HW1 2658 4.187 0.716 3.257 -1.4699 -0.4038 -0.1837 + 805SOL HW2 2659 4.122 0.847 3.294 -1.7988 -0.7102 0.3204 + 806SOL OW 2660 1.664 0.674 2.199 0.7762 0.5825 0.2820 + 806SOL HW1 2661 1.714 0.698 2.277 1.2295 2.4732 -0.5558 + 806SOL HW2 2662 1.692 0.736 2.132 -0.0822 -0.5978 -1.2173 + 807SOL OW 2663 0.372 2.489 2.222 0.4091 0.4362 -0.2456 + 807SOL HW1 2664 0.446 2.440 2.260 0.5157 0.9948 0.2736 + 807SOL HW2 2665 0.355 2.446 2.139 0.4548 -0.5504 0.2447 + 808SOL OW 2666 1.837 2.053 3.124 -0.5363 -0.3733 0.2968 + 808SOL HW1 2667 1.873 2.103 3.197 0.9541 0.8918 -1.2512 + 808SOL HW2 2668 1.803 2.119 3.064 -0.5350 -1.3186 -0.7576 + 809SOL OW 2669 0.436 1.587 1.978 -0.0276 -0.0169 0.1220 + 809SOL HW1 2670 0.432 1.681 1.957 0.5899 -0.2690 -1.1987 + 809SOL HW2 2671 0.363 1.549 1.929 0.7888 -0.4634 -0.7796 + 810SOL OW 2672 4.339 1.495 3.342 -0.0999 0.3284 0.0047 + 810SOL HW1 2673 4.262 1.447 3.312 1.2785 -0.7961 -1.8507 + 810SOL HW2 2674 4.405 1.478 3.275 1.7111 1.4338 1.4647 + 811SOL OW 2675 0.612 3.364 2.545 0.5652 -0.0067 -0.0163 + 811SOL HW1 2676 0.580 3.342 2.633 -0.9635 -0.0340 -0.5701 + 811SOL HW2 2677 0.538 3.346 2.487 1.8573 -0.8564 -1.4379 + 812SOL OW 2678 1.543 2.191 4.399 0.2365 0.0391 0.0200 + 812SOL HW1 2679 1.605 2.254 4.436 -0.3587 0.0933 0.9366 + 812SOL HW2 2680 1.504 2.237 4.325 2.0510 -0.3688 -1.2177 + 813SOL OW 2681 1.009 2.620 3.203 -0.0253 -0.4117 -1.1486 + 813SOL HW1 2682 1.008 2.543 3.146 -4.5763 -0.0071 -1.7989 + 813SOL HW2 2683 1.040 2.691 3.146 -0.6187 -0.7955 -1.9588 + 814SOL OW 2684 0.233 2.876 2.293 0.3561 0.1519 0.1937 + 814SOL HW1 2685 0.180 2.955 2.297 -0.1265 -0.1673 0.0735 + 814SOL HW2 2686 0.280 2.882 2.210 -0.5814 -0.2687 -0.3680 + 815SOL OW 2687 3.924 1.253 1.788 0.2739 -0.0680 0.0150 + 815SOL HW1 2688 4.013 1.233 1.818 -0.0994 -1.2385 0.3648 + 815SOL HW2 2689 3.936 1.310 1.712 1.3774 -1.8126 -1.1442 + 816SOL OW 2690 1.274 3.681 2.618 -0.2716 -0.0707 0.3490 + 816SOL HW1 2691 1.351 3.738 2.615 0.5571 -1.1828 0.0208 + 816SOL HW2 2692 1.218 3.720 2.684 -1.0105 2.7422 -1.8509 + 817SOL OW 2693 4.345 0.814 1.557 -0.3240 -0.1254 -0.1397 + 817SOL HW1 2694 4.414 0.869 1.520 -1.2861 0.2930 -1.3870 + 817SOL HW2 2695 4.264 0.856 1.527 -1.0852 -1.4184 0.0914 + 818SOL OW 2696 0.911 0.573 3.313 -0.3497 0.0405 0.0392 + 818SOL HW1 2697 0.976 0.522 3.265 0.2996 0.5849 0.3348 + 818SOL HW2 2698 0.934 0.664 3.296 -1.0649 0.2413 0.1117 + 819SOL OW 2699 0.650 2.443 1.664 0.1246 -0.8354 -0.3948 + 819SOL HW1 2700 0.677 2.354 1.687 0.4488 -0.6525 -0.0514 + 819SOL HW2 2701 0.570 2.458 1.715 0.9625 -0.3521 0.8148 + 820SOL OW 2702 0.690 3.327 3.070 -0.1260 0.2057 0.2725 + 820SOL HW1 2703 0.785 3.334 3.063 -0.1027 -1.5620 -1.7377 + 820SOL HW2 2704 0.659 3.417 3.076 1.5919 0.8415 -0.1699 + 821SOL OW 2705 4.006 1.582 3.165 0.4527 0.1634 -0.2982 + 821SOL HW1 2706 3.927 1.613 3.120 0.4783 -0.4460 -0.7761 + 821SOL HW2 2707 3.992 1.605 3.257 -0.6587 -0.6939 -0.2366 + 822SOL OW 2708 1.015 2.859 2.443 -0.0561 0.1389 0.1434 + 822SOL HW1 2709 1.098 2.847 2.489 1.5174 0.5641 -2.5004 + 822SOL HW2 2710 1.005 2.780 2.390 1.3967 2.3893 -3.6426 + 823SOL OW 2711 0.214 2.637 2.392 0.4202 0.1551 -0.0463 + 823SOL HW1 2712 0.228 2.716 2.340 0.0506 0.3793 0.1940 + 823SOL HW2 2713 0.262 2.568 2.345 -0.0665 0.3172 -0.7827 + 824SOL OW 2714 0.496 2.776 4.511 -0.0957 -0.0336 -0.0822 + 824SOL HW1 2715 0.512 2.683 4.495 -1.3531 -0.2192 -0.2762 + 824SOL HW2 2716 0.439 2.803 4.440 0.5378 0.9804 -0.2212 + 825SOL OW 2717 1.035 4.567 2.796 -0.0989 0.0083 -0.3701 + 825SOL HW1 2718 1.079 4.583 2.880 0.3983 2.0209 -0.9739 + 825SOL HW2 2719 1.103 4.532 2.740 -0.0507 0.1181 -0.3800 + 826SOL OW 2720 4.237 1.465 1.920 0.2586 -0.1244 0.3281 + 826SOL HW1 2721 4.175 1.470 1.994 0.7681 -0.2630 0.7656 + 826SOL HW2 2722 4.323 1.468 1.961 0.5434 0.1782 -0.2948 + 827SOL OW 2723 0.863 1.786 2.333 0.4820 0.0948 -0.2155 + 827SOL HW1 2724 0.951 1.790 2.370 0.2667 -1.0447 0.4583 + 827SOL HW2 2725 0.807 1.762 2.407 -0.1588 -0.7850 -0.9640 + 828SOL OW 2726 1.507 3.413 2.131 0.3621 -0.4508 -0.2368 + 828SOL HW1 2727 1.499 3.444 2.222 -0.9941 -1.3855 -0.0286 + 828SOL HW2 2728 1.581 3.463 2.096 0.7636 0.0918 1.3092 + 829SOL OW 2729 1.466 3.571 2.377 0.0767 -0.1153 0.0935 + 829SOL HW1 2730 1.424 3.629 2.441 -1.0276 -0.5318 -0.2631 + 829SOL HW2 2731 1.478 3.488 2.424 0.2208 -0.0987 0.0883 + 830SOL OW 2732 1.151 3.517 1.422 0.5984 0.2769 -0.4721 + 830SOL HW1 2733 1.131 3.475 1.338 -1.8034 -1.8303 1.0537 + 830SOL HW2 2734 1.094 3.593 1.425 -2.9236 -2.2796 1.1883 + 831SOL OW 2735 1.958 4.223 2.069 -0.1021 -0.9025 -0.5443 + 831SOL HW1 2736 1.994 4.148 2.021 -0.6399 -1.3126 -0.3070 + 831SOL HW2 2737 1.997 4.299 2.026 -0.1775 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3859 4.233 0.393 3.648 0.1163 1.2738 0.8936 + 1206SOL OW 3860 0.189 0.549 0.320 0.4001 -0.1087 0.0583 + 1206SOL HW1 3861 0.137 0.503 0.256 -0.6845 1.1097 0.0486 + 1206SOL HW2 3862 0.186 0.641 0.293 -0.1276 0.4305 1.8676 + 1207SOL OW 3863 0.256 3.165 1.428 0.5147 0.1831 0.0831 + 1207SOL HW1 3864 0.247 3.229 1.499 0.1570 1.4271 -1.0609 + 1207SOL HW2 3865 0.339 3.122 1.445 0.1237 0.0147 1.6267 + 1208SOL OW 3866 1.518 0.400 3.431 0.4266 -0.2424 0.1750 + 1208SOL HW1 3867 1.435 0.382 3.475 -0.1201 0.0580 -0.7167 + 1208SOL HW2 3868 1.515 0.345 3.352 0.1051 1.4007 -0.9764 + 1209SOL OW 3869 0.252 4.254 1.617 0.0943 -0.2809 0.7072 + 1209SOL HW1 3870 0.308 4.186 1.653 2.5954 1.1493 -0.3900 + 1209SOL HW2 3871 0.303 4.334 1.624 -0.4601 0.5392 -3.2271 + 1210SOL OW 3872 0.267 3.045 0.290 -0.3712 0.1811 -0.4345 + 1210SOL HW1 3873 0.314 2.970 0.253 1.6537 0.4869 1.4383 + 1210SOL HW2 3874 0.279 3.115 0.226 1.8799 0.2909 0.0732 + 1211SOL OW 3875 2.547 3.546 3.061 -0.4597 -0.0558 -0.0793 + 1211SOL HW1 3876 2.586 3.598 3.132 0.5032 0.5800 -1.0551 + 1211SOL HW2 3877 2.453 3.550 3.078 -0.2205 -0.2490 1.3909 + 1212SOL OW 3878 0.653 0.165 3.292 -0.0616 0.0845 -0.0078 + 1212SOL HW1 3879 0.700 0.096 3.338 -0.1956 -0.0933 -0.1344 + 1212SOL HW2 3880 0.670 0.244 3.343 -0.2462 -0.1198 0.3739 + 1213SOL OW 3881 1.391 3.603 3.552 -0.0328 -0.0958 -0.2735 + 1213SOL HW1 3882 1.439 3.560 3.623 1.4543 0.8395 -0.6892 + 1213SOL HW2 3883 1.455 3.611 3.481 -1.1092 0.2311 -1.2139 + 1214SOL OW 3884 0.442 3.124 3.322 -0.1146 -0.3072 0.0702 + 1214SOL HW1 3885 0.385 3.053 3.293 -0.1007 -0.5391 0.6201 + 1214SOL HW2 3886 0.530 3.098 3.292 -0.2370 -0.1187 -0.4638 + 1215SOL OW 3887 1.030 4.118 2.826 0.5204 -0.1184 -0.3004 + 1215SOL HW1 3888 1.120 4.110 2.794 0.9842 1.5408 0.5376 + 1215SOL HW2 3889 1.036 4.094 2.919 -0.1571 -1.3397 -0.5682 + 1216SOL OW 3890 0.583 3.622 2.798 0.8880 0.6627 0.6364 + 1216SOL HW1 3891 0.580 3.629 2.703 -0.7624 0.4621 0.6527 + 1216SOL HW2 3892 0.523 3.689 2.830 0.0148 -0.4633 1.4529 + 1217SOL OW 3893 2.611 0.171 1.001 0.1473 -0.1529 0.4949 + 1217SOL HW1 3894 2.531 0.119 1.011 0.1263 0.0382 1.4643 + 1217SOL HW2 3895 2.622 0.212 1.087 0.4496 1.0239 -0.1076 + 1218SOL OW 3896 0.397 3.905 3.203 -0.1377 -0.0106 -0.2373 + 1218SOL HW1 3897 0.437 3.892 3.117 -1.1762 0.6057 -0.8258 + 1218SOL HW2 3898 0.445 3.978 3.241 -2.8575 2.9986 -2.3475 + 1219SOL OW 3899 1.684 3.539 1.950 0.3933 -0.2735 -0.1051 + 1219SOL HW1 3900 1.721 3.481 1.883 0.0416 0.4209 -0.9143 + 1219SOL HW2 3901 1.672 3.622 1.905 0.2034 0.2215 0.8482 + 1220SOL OW 3902 4.325 3.763 1.381 0.4942 -0.1662 0.8217 + 1220SOL HW1 3903 4.362 3.771 1.469 0.7595 -0.7525 0.7671 + 1220SOL HW2 3904 4.283 3.847 1.365 0.4677 -0.0470 1.4985 + 1221SOL OW 3905 0.764 4.228 2.085 -0.0303 -0.0006 0.6202 + 1221SOL HW1 3906 0.799 4.278 2.158 1.5791 0.1209 -0.2212 + 1221SOL HW2 3907 0.680 4.195 2.117 -0.7209 2.4944 1.4919 + 1222SOL OW 3908 4.196 3.421 1.918 -0.0691 -0.6049 -0.2010 + 1222SOL HW1 3909 4.182 3.358 1.988 -1.3078 0.0777 0.1864 + 1222SOL HW2 3910 4.262 3.482 1.953 -1.8588 0.6873 1.0458 + 1223SOL OW 3911 0.431 0.431 0.077 0.0649 0.8330 0.4102 + 1223SOL HW1 3912 0.497 0.402 0.140 0.6962 1.2820 -0.0359 + 1223SOL HW2 3913 0.444 0.525 0.071 -0.9780 1.0018 0.7153 + 1224SOL OW 3914 0.439 0.181 1.752 0.0885 -0.2875 -0.7965 + 1224SOL HW1 3915 0.484 0.262 1.775 -1.2081 0.0855 0.5171 + 1224SOL HW2 3916 0.407 0.195 1.663 -0.6083 0.8659 -0.3675 + 1225SOL OW 3917 1.264 4.236 3.922 -0.3844 0.5188 -0.7637 + 1225SOL HW1 3918 1.226 4.174 3.859 0.6723 -0.7885 -0.1262 + 1225SOL HW2 3919 1.233 4.205 4.007 -0.5352 1.3708 -0.5054 + 1226SOL OW 3920 1.212 3.440 2.203 -0.3061 0.3453 0.5797 + 1226SOL HW1 3921 1.186 3.501 2.134 -0.0044 2.6463 2.3993 + 1226SOL HW2 3922 1.306 3.427 2.190 -0.1507 1.1719 0.8209 + 1227SOL OW 3923 0.047 3.227 2.926 0.5938 0.5972 0.2283 + 1227SOL HW1 3924 0.021 3.173 3.001 0.3452 0.0031 -0.2870 + 1227SOL HW2 3925 0.085 3.165 2.864 0.2313 0.9996 -0.3965 + 1228SOL OW 3926 2.388 4.425 3.197 -0.2986 -0.1030 0.0860 + 1228SOL HW1 3927 2.381 4.334 3.170 0.8812 -0.3064 0.4737 + 1228SOL HW2 3928 2.382 4.475 3.115 0.8330 -0.6124 -0.3110 + 1229SOL OW 3929 2.827 2.806 3.070 -0.3711 0.3078 -0.6969 + 1229SOL HW1 3930 2.819 2.902 3.076 0.9913 0.4133 -0.4749 + 1229SOL HW2 3931 2.840 2.778 3.161 1.7298 0.1534 -1.0347 + 1230SOL OW 3932 3.786 1.627 2.478 0.1106 -0.7382 0.6476 + 1230SOL HW1 3933 3.758 1.687 2.409 -0.7290 -1.0123 0.7421 + 1230SOL HW2 3934 3.778 1.540 2.440 1.1254 -0.8055 0.5813 + 1231SOL OW 3935 1.799 3.879 4.216 0.1611 0.0525 -0.4355 + 1231SOL HW1 3936 1.790 3.783 4.216 1.9774 -0.1372 -0.3272 + 1231SOL HW2 3937 1.874 3.895 4.274 0.1349 1.5139 -0.8130 + 1232SOL OW 3938 0.049 3.810 3.211 -0.0783 0.3865 -0.0081 + 1232SOL HW1 3939 0.114 3.880 3.204 -0.6579 1.1710 2.1495 + 1232SOL HW2 3940 -0.035 3.855 3.201 -0.4312 -0.0730 0.8610 + 1233SOL OW 3941 4.532 4.160 2.845 0.0984 0.4436 0.3330 + 1233SOL HW1 3942 4.523 4.137 2.752 0.6396 0.2675 0.3261 + 1233SOL HW2 3943 4.457 4.118 2.887 1.1682 -1.4940 0.3508 + 1234SOL OW 3944 0.274 0.315 2.334 -0.4076 0.2135 -0.2118 + 1234SOL HW1 3945 0.261 0.409 2.324 0.8834 0.8224 2.9701 + 1234SOL HW2 3946 0.203 0.287 2.391 0.1585 -0.4120 0.1924 + 1235SOL OW 3947 0.635 4.037 2.567 -0.3402 0.5196 0.0631 + 1235SOL HW1 3948 0.584 4.067 2.642 -0.3928 -0.8803 0.6009 + 1235SOL HW2 3949 0.714 4.000 2.606 -0.3355 -0.1480 -0.5821 + 1236SOL OW 3950 0.866 3.717 2.334 -0.3685 0.1905 -0.2659 + 1236SOL HW1 3951 0.953 3.696 2.367 -0.4180 1.3507 0.6479 + 1236SOL HW2 3952 0.847 3.804 2.371 -2.0393 -0.1927 -0.1941 + 1237SOL OW 3953 0.247 0.292 4.512 0.3769 0.1430 -0.0804 + 1237SOL HW1 3954 0.241 0.197 4.522 0.2725 0.1488 -0.0926 + 1237SOL HW2 3955 0.305 0.321 4.583 -0.3486 0.1846 0.4981 + 1238SOL OW 3956 0.027 3.719 0.477 -0.6191 0.6508 -0.2218 + 1238SOL HW1 3957 0.044 3.725 0.571 -0.6505 -0.8269 -0.1033 + 1238SOL HW2 3958 -0.019 3.636 0.467 0.8099 0.0082 -1.7282 + 1239SOL OW 3959 1.814 0.378 3.909 0.1679 -0.2078 -0.4680 + 1239SOL HW1 3960 1.909 0.387 3.905 0.1703 -0.2993 -0.6284 + 1239SOL HW2 3961 1.784 0.399 3.821 0.0320 -0.0916 -0.3929 + 1240SOL OW 3962 2.185 4.314 3.874 -0.3700 0.1175 -0.0731 + 1240SOL HW1 3963 2.202 4.267 3.792 1.8325 1.6505 -0.5650 + 1240SOL HW2 3964 2.244 4.273 3.937 -2.1810 -1.1652 0.8048 + 1241SOL OW 3965 1.296 0.608 4.147 0.1647 -0.3781 0.5506 + 1241SOL HW1 3966 1.348 0.613 4.067 -1.1882 0.2435 -0.3034 + 1241SOL HW2 3967 1.245 0.689 4.148 0.1685 -0.3728 2.0532 + 1242SOL OW 3968 1.435 0.028 3.424 -0.7961 -0.3110 0.3547 + 1242SOL HW1 3969 1.436 -0.063 3.394 0.5242 0.2346 -1.2982 + 1242SOL HW2 3970 1.361 0.068 3.377 -1.1433 -0.4214 0.7987 + 1243SOL OW 3971 1.210 4.538 0.370 0.1078 -0.0438 0.6044 + 1243SOL HW1 3972 1.203 4.505 0.460 -1.5379 -1.4262 -0.0152 + 1243SOL HW2 3973 1.257 4.621 0.379 1.3737 -0.9366 2.5627 + 1244SOL OW 3974 2.554 0.176 4.371 -0.2187 -0.9147 -0.2703 + 1244SOL HW1 3975 2.531 0.226 4.449 -0.8835 -1.2147 -0.2739 + 1244SOL HW2 3976 2.650 0.179 4.368 -0.2233 -0.2644 0.1346 + 1245SOL OW 3977 4.338 0.064 0.785 -0.1583 -0.7448 -0.1223 + 1245SOL HW1 3978 4.306 0.112 0.708 -1.4593 0.8331 1.3650 + 1245SOL HW2 3979 4.416 0.113 0.812 -1.6225 0.7244 1.5385 + 1246SOL OW 3980 2.252 3.817 0.619 0.7584 0.1540 1.2510 + 1246SOL HW1 3981 2.252 3.733 0.665 0.0645 0.1095 1.1758 + 1246SOL HW2 3982 2.229 3.881 0.686 -2.9197 -0.2233 0.4474 + 1247SOL OW 3983 0.156 4.167 3.999 0.1531 0.2458 0.1004 + 1247SOL HW1 3984 0.065 4.193 4.012 0.3249 0.4473 0.8775 + 1247SOL HW2 3985 0.205 4.215 4.065 0.6796 -0.8000 0.4749 + 1248SOL OW 3986 0.607 0.803 4.331 -0.3115 0.3340 -0.2391 + 1248SOL HW1 3987 0.536 0.741 4.313 0.4058 -0.7086 0.3941 + 1248SOL HW2 3988 0.563 0.883 4.359 -1.2834 0.4367 -2.0375 + 1249SOL OW 3989 3.492 3.176 4.352 -0.2409 0.0448 -0.3575 + 1249SOL HW1 3990 3.587 3.188 4.356 -0.3201 0.4035 0.5497 + 1249SOL HW2 3991 3.481 3.083 4.333 0.3166 0.6272 -3.9344 + 1250SOL OW 3992 1.621 3.005 0.005 0.0393 0.4528 -0.2494 + 1250SOL HW1 3993 1.630 2.933 -0.057 -0.0536 0.4376 -0.2445 + 1250SOL HW2 3994 1.553 2.976 0.067 1.3838 -0.2920 0.9172 + 1251SOL OW 3995 1.689 0.730 3.870 0.8203 0.4094 0.0474 + 1251SOL HW1 3996 1.721 0.697 3.786 -1.4834 -1.3489 -0.1743 + 1251SOL HW2 3997 1.654 0.817 3.850 -0.7299 -0.4397 -1.0712 + 1252SOL OW 3998 4.498 3.176 3.439 -0.4765 -0.5190 0.2768 + 1252SOL HW1 3999 4.560 3.187 3.367 -0.6831 -0.4899 0.1040 + 1252SOL HW2 4000 4.441 3.252 3.434 -1.5293 -1.3461 -0.5559 + 1253SOL OW 4001 0.283 4.255 3.051 0.3020 -0.3901 -0.5050 + 1253SOL HW1 4002 0.369 4.245 3.011 0.1423 0.3466 -1.0373 + 1253SOL HW2 4003 0.264 4.348 3.045 -1.1394 -0.7453 -1.6537 + 1254SOL OW 4004 0.400 4.038 0.846 0.6715 0.3905 0.1525 + 1254SOL HW1 4005 0.480 3.989 0.865 0.2731 0.2369 1.4777 + 1254SOL HW2 4006 0.383 4.089 0.926 -2.8356 -2.7467 1.5340 + 1255SOL OW 4007 0.294 1.012 0.877 0.0716 -0.5946 -0.3430 + 1255SOL HW1 4008 0.314 1.023 0.784 -0.8473 0.4959 -0.4251 + 1255SOL HW2 4009 0.378 1.023 0.922 0.6008 -1.6157 -1.0739 + 1256SOL OW 4010 1.268 0.235 0.496 -0.5327 0.6300 0.2157 + 1256SOL HW1 4011 1.187 0.234 0.547 -0.3217 2.7751 0.6318 + 1256SOL HW2 4012 1.247 0.288 0.419 -0.9489 -2.8270 -2.1764 + 1257SOL OW 4013 1.172 3.811 0.225 -0.1359 -0.1953 0.5910 + 1257SOL HW1 4014 1.242 3.758 0.263 -0.0877 0.9964 2.2039 + 1257SOL HW2 4015 1.203 3.831 0.136 1.7098 0.5357 1.3644 + 1258SOL OW 4016 0.642 0.225 4.556 0.1325 0.3445 -0.1199 + 1258SOL HW1 4017 0.696 0.224 4.634 -1.8409 -1.2972 1.2844 + 1258SOL HW2 4018 0.662 0.143 4.511 0.5824 0.8582 -0.8719 + 1259SOL OW 4019 0.418 3.484 0.424 0.4799 -0.3540 0.4459 + 1259SOL HW1 4020 0.428 3.392 0.449 0.0804 -0.4780 0.1550 + 1259SOL HW2 4021 0.496 3.503 0.372 -0.0692 -0.8986 -0.5826 + 1260SOL OW 4022 1.163 3.318 4.506 -0.2130 -0.5864 -0.2361 + 1260SOL HW1 4023 1.070 3.324 4.482 -0.7577 -3.0868 1.0572 + 1260SOL HW2 4024 1.197 3.249 4.450 0.6833 -0.2292 -0.1313 + 1261SOL OW 4025 1.540 0.972 3.784 0.4744 -0.1696 -0.1566 + 1261SOL HW1 4026 1.465 0.995 3.838 0.4163 0.0053 -0.3089 + 1261SOL HW2 4027 1.600 1.046 3.791 -0.0073 0.3303 -1.1706 + 1262SOL OW 4028 2.126 3.638 4.292 -0.4467 0.2691 -0.1158 + 1262SOL HW1 4029 2.212 3.626 4.333 0.3717 1.1920 -1.5314 + 1262SOL HW2 4030 2.067 3.652 4.366 0.3914 -1.5777 0.9483 + 1263SOL OW 4031 4.409 2.865 3.235 -0.9210 0.0999 -0.2720 + 1263SOL HW1 4032 4.500 2.884 3.213 -0.1686 -0.5368 2.1471 + 1263SOL HW2 4033 4.389 2.785 3.186 -0.0948 0.1209 -0.6478 + 1264SOL OW 4034 0.684 4.457 3.767 -0.2760 -0.5941 -0.3854 + 1264SOL HW1 4035 0.624 4.386 3.744 -2.1453 0.0031 2.3696 + 1264SOL HW2 4036 0.678 4.519 3.694 -2.7526 -0.7213 -0.3251 + 1265SOL OW 4037 0.281 3.831 3.444 -0.0232 -1.0209 0.1578 + 1265SOL HW1 4038 0.325 3.841 3.360 0.0357 2.7198 0.5215 + 1265SOL HW2 4039 0.206 3.891 3.438 0.2938 -0.2729 2.9177 + 1266SOL OW 4040 1.332 4.058 4.553 -0.0111 -0.1003 -0.1891 + 1266SOL HW1 4041 1.359 4.090 4.639 0.7183 -0.0056 -0.4503 + 1266SOL HW2 4042 1.403 4.001 4.525 -0.5656 -0.6712 -0.4330 + 1267SOL OW 4043 1.912 4.476 2.240 0.3961 0.1823 -0.3675 + 1267SOL HW1 4044 1.955 4.529 2.173 1.2782 -1.9357 -1.5569 + 1267SOL HW2 4045 1.897 4.391 2.197 0.3702 -1.0006 1.8931 + 1268SOL OW 4046 4.175 2.765 2.911 0.3731 0.3987 -0.2990 + 1268SOL HW1 4047 4.083 2.790 2.920 0.6130 1.3896 -0.5187 + 1268SOL HW2 4048 4.172 2.671 2.895 -0.4681 -0.0097 2.0231 + 1269SOL OW 4049 2.132 4.545 4.518 0.1182 0.1956 -0.8855 + 1269SOL HW1 4050 2.042 4.577 4.510 -0.0897 0.5328 2.1797 + 1269SOL HW2 4051 2.182 4.622 4.545 0.4898 -0.8851 1.7079 + 1270SOL OW 4052 0.822 0.064 3.957 -0.0206 0.6666 0.3463 + 1270SOL HW1 4053 0.773 0.002 3.902 0.4900 1.1900 -0.7021 + 1270SOL HW2 4054 0.849 0.133 3.897 -1.9036 2.7232 1.7869 + 1271SOL OW 4055 4.316 2.604 0.021 -0.1427 0.2439 -0.5971 + 1271SOL HW1 4056 4.317 2.529 0.080 -0.0738 -0.6504 -1.7182 + 1271SOL HW2 4057 4.365 2.575 -0.055 -0.2156 1.3945 -1.0968 + 1272SOL OW 4058 0.324 0.655 3.929 0.2568 0.1380 0.9256 + 1272SOL HW1 4059 0.331 0.733 3.872 0.8564 0.9779 2.1321 + 1272SOL HW2 4060 0.330 0.581 3.868 -1.3955 1.0158 -0.3699 + 1273SOL OW 4061 2.959 3.583 0.197 -0.2798 -0.2283 0.1990 + 1273SOL HW1 4062 3.049 3.615 0.189 -0.6806 0.6567 -1.0126 + 1273SOL HW2 4063 2.930 3.615 0.282 0.1821 0.4805 0.0974 + 1274SOL OW 4064 1.090 3.983 3.387 -0.1481 0.0642 0.0266 + 1274SOL HW1 4065 1.042 3.921 3.332 -0.4894 -0.2265 0.6544 + 1274SOL HW2 4066 1.022 4.028 3.436 0.3300 -1.9669 2.6460 + 1275SOL OW 4067 2.431 4.233 4.243 -0.1955 0.4011 -0.3379 + 1275SOL HW1 4068 2.415 4.320 4.279 -1.4908 -0.3332 0.8887 + 1275SOL HW2 4069 2.352 4.213 4.192 0.7143 0.5372 -1.8374 + 1276SOL OW 4070 4.175 3.313 4.273 -0.2224 -0.6031 0.1491 + 1276SOL HW1 4071 4.181 3.266 4.356 0.7654 2.5626 1.9359 + 1276SOL HW2 4072 4.266 3.334 4.250 -0.5817 -0.3546 -1.1161 + 1277SOL OW 4073 1.189 4.423 3.711 -0.0558 -0.1553 -0.4903 + 1277SOL HW1 4074 1.253 4.488 3.737 1.9971 -1.7387 -1.4952 + 1277SOL HW2 4075 1.191 4.358 3.782 -0.3938 -0.3202 -0.6295 + 1278SOL OW 4076 0.359 4.464 2.273 0.1549 0.6045 0.1966 + 1278SOL HW1 4077 0.360 4.450 2.178 0.7053 4.6045 -0.4588 + 1278SOL HW2 4078 0.429 4.408 2.306 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4517 3.549 0.827 0.692 0.4086 -0.5857 0.3656 + 1425SOL HW1 4518 3.453 0.818 0.686 0.3136 0.8048 -0.3819 + 1425SOL HW2 4519 3.583 0.762 0.631 -0.0463 -1.2942 0.8555 + 1426SOL OW 4520 3.528 0.318 0.036 0.0365 0.7484 0.2838 + 1426SOL HW1 4521 3.575 0.235 0.034 -3.2957 -1.3161 2.3807 + 1426SOL HW2 4522 3.500 0.332 -0.055 1.5225 0.1589 -0.2836 + 1427SOL OW 4523 2.557 2.506 1.524 0.0705 -0.9845 0.2209 + 1427SOL HW1 4524 2.590 2.588 1.486 0.2584 -0.8111 0.7598 + 1427SOL HW2 4525 2.616 2.439 1.490 0.7368 -0.7255 0.8610 + 1428SOL OW 4526 2.789 0.723 2.486 -0.8433 -0.3383 -0.4058 + 1428SOL HW1 4527 2.700 0.737 2.519 -1.0426 -1.9268 -0.2233 + 1428SOL HW2 4528 2.838 0.801 2.514 -1.9203 0.0627 0.3853 + 1429SOL OW 4529 0.022 1.462 4.260 -0.3396 -0.1422 -0.3559 + 1429SOL HW1 4530 -0.019 1.529 4.206 0.8201 0.6131 -0.3148 + 1429SOL HW2 4531 -0.042 1.391 4.262 -1.0328 0.4285 -1.4738 + 1430SOL OW 4532 2.786 0.360 0.784 0.1740 0.3122 -0.5061 + 1430SOL HW1 4533 2.727 0.306 0.837 0.5904 -0.0429 -0.4026 + 1430SOL HW2 4534 2.859 0.302 0.762 0.5262 0.7695 -0.5601 + 1431SOL OW 4535 2.287 1.691 0.811 0.0070 -0.2216 0.2963 + 1431SOL HW1 4536 2.275 1.690 0.906 0.0011 2.0203 0.3649 + 1431SOL HW2 4537 2.351 1.761 0.797 -1.3754 0.7305 -1.4671 + 1432SOL OW 4538 2.177 1.596 2.004 0.1936 0.1706 0.0169 + 1432SOL HW1 4539 2.120 1.654 1.953 -0.7176 -0.7305 -0.0035 + 1432SOL HW2 4540 2.132 1.586 2.088 -1.2208 -2.9286 -1.0498 + 1433SOL OW 4541 2.976 1.021 4.438 0.2205 0.0824 -0.4337 + 1433SOL HW1 4542 2.997 1.114 4.439 -0.2940 0.2031 1.5409 + 1433SOL HW2 4543 2.983 0.994 4.530 -3.2814 -0.9725 -0.3815 + 1434SOL OW 4544 3.322 1.871 4.492 -0.0509 0.4740 -0.4626 + 1434SOL HW1 4545 3.309 1.776 4.494 1.7223 0.1851 -1.9064 + 1434SOL HW2 4546 3.276 1.901 4.414 -0.8670 0.8596 0.1552 + 1435SOL OW 4547 4.075 1.613 1.101 0.4077 0.0475 -0.2411 + 1435SOL HW1 4548 4.027 1.659 1.170 1.9796 -1.1998 1.7266 + 1435SOL HW2 4549 4.024 1.533 1.086 0.7150 -0.2530 0.3232 + 1436SOL OW 4550 2.492 1.256 1.416 -0.0866 -0.1210 -0.1075 + 1436SOL HW1 4551 2.499 1.204 1.336 -1.3606 0.1586 -0.4132 + 1436SOL HW2 4552 2.403 1.291 1.414 -0.3698 -0.6839 1.7801 + 1437SOL OW 4553 3.569 4.489 0.244 -0.5086 0.1722 0.2513 + 1437SOL HW1 4554 3.560 4.584 0.247 -0.1795 0.2982 -1.7710 + 1437SOL HW2 4555 3.514 4.457 0.316 0.8519 1.9407 2.1385 + 1438SOL OW 4556 3.283 4.237 0.435 -0.4414 -0.1508 -0.3731 + 1438SOL HW1 4557 3.193 4.254 0.408 -0.9540 0.3421 1.5288 + 1438SOL HW2 4558 3.317 4.323 0.462 0.7431 -0.2619 -1.4792 + 1439SOL OW 4559 2.574 2.514 1.796 -0.2454 0.0357 0.0247 + 1439SOL HW1 4560 2.511 2.450 1.829 -1.6201 1.3435 -0.0006 + 1439SOL HW2 4561 2.567 2.508 1.701 -0.4928 0.3331 0.0237 + 1440SOL OW 4562 3.422 2.974 1.922 0.5221 -0.4838 0.2071 + 1440SOL HW1 4563 3.414 2.923 2.003 -2.5412 1.8548 1.4934 + 1440SOL HW2 4564 3.436 2.909 1.854 1.8782 -2.6154 2.4235 + 1441SOL OW 4565 3.330 1.643 1.732 -0.7378 1.1358 -0.2895 + 1441SOL HW1 4566 3.286 1.600 1.806 -1.3053 0.9610 -0.7275 + 1441SOL HW2 4567 3.284 1.726 1.722 1.2657 2.5266 1.4739 + 1442SOL OW 4568 2.661 2.322 0.179 -0.7416 -0.8490 0.0092 + 1442SOL HW1 4569 2.732 2.303 0.241 -0.4788 1.3159 0.3976 + 1442SOL HW2 4570 2.610 2.391 0.221 -1.3027 -0.2317 -1.6433 + 1443SOL OW 4571 3.753 2.251 2.479 0.0979 -0.1739 0.3274 + 1443SOL HW1 4572 3.771 2.216 2.391 0.7652 -0.3984 0.5528 + 1443SOL HW2 4573 3.825 2.313 2.495 0.0153 -0.1873 0.7464 + 1444SOL OW 4574 3.244 4.451 0.726 -0.1585 0.4780 -0.6964 + 1444SOL HW1 4575 3.273 4.415 0.810 0.0932 -0.0764 -1.0177 + 1444SOL HW2 4576 3.148 4.452 0.732 -0.2214 -1.5859 -1.2347 + 1445SOL OW 4577 2.806 2.770 0.856 0.1167 0.4435 -0.5963 + 1445SOL HW1 4578 2.749 2.701 0.889 0.3119 0.6100 0.1010 + 1445SOL HW2 4579 2.826 2.823 0.933 -0.2759 1.4578 -1.1803 + 1446SOL OW 4580 3.909 1.244 4.408 -0.3151 -0.5290 0.1516 + 1446SOL HW1 4581 3.855 1.214 4.335 -0.5201 1.1316 -0.4036 + 1446SOL HW2 4582 3.852 1.235 4.484 -0.7073 -0.6431 -0.1505 + 1447SOL OW 4583 2.950 1.179 0.498 0.3175 0.4595 0.4526 + 1447SOL HW1 4584 3.030 1.197 0.448 -0.5106 1.0628 -0.6753 + 1447SOL HW2 4585 2.883 1.234 0.457 -0.8909 -0.7283 0.8080 + 1448SOL OW 4586 2.759 4.390 1.059 0.1048 0.2049 0.3003 + 1448SOL HW1 4587 2.792 4.330 1.125 -1.1452 0.3885 1.0924 + 1448SOL HW2 4588 2.694 4.444 1.104 -1.5977 -0.4248 -1.3268 + 1449SOL OW 4589 2.735 2.116 4.364 0.1994 0.0580 0.1908 + 1449SOL HW1 4590 2.811 2.138 4.418 0.5205 -0.0448 -0.2161 + 1449SOL HW2 4591 2.660 2.145 4.416 0.6313 2.7881 -0.6171 + 1450SOL OW 4592 4.062 0.457 1.622 0.2145 0.4236 0.1432 + 1450SOL HW1 4593 4.065 0.423 1.533 -2.3879 0.8723 -0.1287 + 1450SOL HW2 4594 4.047 0.551 1.611 0.7161 0.6186 1.0569 + 1451SOL OW 4595 3.652 2.056 1.902 0.6135 0.0086 0.4290 + 1451SOL HW1 4596 3.578 2.073 1.960 -0.8767 0.4620 -1.5684 + 1451SOL HW2 4597 3.700 1.985 1.945 -1.5906 -1.0615 1.2037 + 1452SOL OW 4598 2.205 2.227 4.452 -0.2104 -0.0043 -0.1810 + 1452SOL HW1 4599 2.239 2.304 4.496 1.8168 -1.3140 0.6311 + 1452SOL HW2 4600 2.112 2.225 4.476 -0.3847 2.3691 -0.5581 + 1453SOL OW 4601 3.009 0.508 0.879 0.0718 0.1011 -0.4194 + 1453SOL HW1 4602 2.928 0.458 0.866 -0.2773 0.4556 0.3545 + 1453SOL HW2 4603 2.991 0.594 0.840 0.5327 -0.2315 -1.3926 + 1454SOL OW 4604 2.616 1.919 4.207 0.6115 0.4209 -0.5769 + 1454SOL HW1 4605 2.654 1.980 4.270 0.5994 0.0895 -0.2538 + 1454SOL HW2 4606 2.532 1.958 4.183 -0.4117 -0.5762 1.2904 + 1455SOL OW 4607 3.513 4.354 0.885 0.3953 0.5172 -0.5402 + 1455SOL HW1 4608 3.609 4.351 0.887 0.3824 0.7551 1.7406 + 1455SOL HW2 4609 3.486 4.266 0.909 0.0824 1.2901 2.1564 + 1456SOL OW 4610 1.821 1.520 4.477 -0.2686 0.4785 0.3547 + 1456SOL HW1 4611 1.851 1.503 4.388 0.5496 0.0745 0.7026 + 1456SOL HW2 4612 1.746 1.579 4.466 -1.6861 -1.4570 -0.7392 + 1457SOL OW 4613 3.062 2.140 1.391 0.3049 -0.3680 -0.3664 + 1457SOL HW1 4614 3.006 2.076 1.349 -0.4174 1.3402 -2.0762 + 1457SOL HW2 4615 3.092 2.197 1.320 1.7271 0.5920 0.9544 + 1458SOL OW 4616 3.078 3.944 2.474 -0.6962 0.6129 -0.0382 + 1458SOL HW1 4617 3.101 4.025 2.519 1.7597 -0.1434 0.1264 + 1458SOL HW2 4618 2.994 3.963 2.432 -0.6482 2.9049 0.8421 + 1459SOL OW 4619 2.914 0.562 4.368 0.3298 0.0840 0.4524 + 1459SOL HW1 4620 2.923 0.639 4.313 0.1867 0.0466 0.3767 + 1459SOL HW2 4621 2.820 0.555 4.386 0.4689 0.5949 1.4199 + 1460SOL OW 4622 2.624 2.058 1.369 -0.0319 -0.0773 0.1660 + 1460SOL HW1 4623 2.676 1.995 1.318 0.3099 -0.1957 0.6538 + 1460SOL HW2 4624 2.565 2.003 1.420 -0.4761 0.0494 -0.2139 + 1461SOL OW 4625 3.090 1.776 0.235 -0.2267 0.1885 -0.6594 + 1461SOL HW1 4626 3.080 1.825 0.154 2.4934 2.0190 0.0660 + 1461SOL HW2 4627 3.167 1.722 0.222 -0.0167 0.1807 0.5600 + 1462SOL OW 4628 1.850 1.948 0.303 0.2759 -0.0463 -0.1792 + 1462SOL HW1 4629 1.936 1.931 0.263 0.8784 0.8515 0.7172 + 1462SOL HW2 4630 1.795 1.877 0.271 0.6544 0.8271 -2.9097 + 1463SOL OW 4631 2.594 3.140 1.595 0.0187 0.3244 -0.5646 + 1463SOL HW1 4632 2.671 3.152 1.651 -0.0984 0.0401 -0.3414 + 1463SOL HW2 4633 2.618 3.182 1.513 -0.8800 3.3077 0.6385 + 1464SOL OW 4634 0.831 1.586 1.600 -0.0449 0.1890 0.0875 + 1464SOL HW1 4635 0.751 1.536 1.619 0.0512 0.2673 0.6823 + 1464SOL HW2 4636 0.800 1.661 1.548 -0.6156 1.2478 1.9159 + 1465SOL OW 4637 3.707 1.505 1.304 0.2757 0.3674 -0.1379 + 1465SOL HW1 4638 3.682 1.431 1.359 -0.2611 0.3464 -0.4020 + 1465SOL HW2 4639 3.757 1.563 1.361 1.5971 -0.6988 -0.1909 + 1466SOL OW 4640 3.982 0.085 1.503 -0.8953 0.0598 0.6199 + 1466SOL HW1 4641 3.924 0.120 1.571 -0.8598 0.1436 0.6068 + 1466SOL HW2 4642 4.048 0.035 1.550 -0.8509 0.1465 0.6479 + 1467SOL OW 4643 2.535 1.625 1.163 -0.1648 0.1869 -0.0082 + 1467SOL HW1 4644 2.614 1.571 1.160 1.0066 1.9213 -1.2500 + 1467SOL HW2 4645 2.463 1.564 1.143 1.1800 -0.7973 -1.9549 + 1468SOL OW 4646 3.300 0.498 0.863 -0.3953 0.5557 0.2590 + 1468SOL HW1 4647 3.328 0.552 0.789 -1.3895 -1.0380 -1.3159 + 1468SOL HW2 4648 3.205 0.507 0.866 -0.3130 1.0891 1.7455 + 1469SOL OW 4649 2.891 0.723 0.018 -0.0049 -0.3443 -0.2717 + 1469SOL HW1 4650 2.908 0.664 -0.056 0.6157 -0.9138 0.3291 + 1469SOL HW2 4651 2.796 0.736 0.016 -0.3084 -2.3627 0.3580 + 1470SOL OW 4652 1.869 2.256 0.785 0.2528 -0.5415 0.1175 + 1470SOL HW1 4653 1.867 2.161 0.772 0.7910 -0.7000 1.1177 + 1470SOL HW2 4654 1.779 2.279 0.806 -0.2277 -0.5671 -1.8205 + 1471SOL OW 4655 3.414 3.630 1.816 -0.4828 0.5653 0.0642 + 1471SOL HW1 4656 3.337 3.643 1.761 -1.1318 1.8448 1.2502 + 1471SOL HW2 4657 3.472 3.703 1.793 -0.0680 0.1949 -0.0709 + 1472SOL OW 4658 0.531 1.910 1.337 0.4514 0.1406 -0.2965 + 1472SOL HW1 4659 0.455 1.955 1.375 0.0219 -2.0295 1.5391 + 1472SOL HW2 4660 0.566 1.971 1.273 -1.7945 1.9055 0.1148 + 1473SOL OW 4661 1.065 1.947 0.584 -0.4290 -0.0207 -0.0378 + 1473SOL HW1 4662 1.116 2.023 0.559 1.0708 -0.7197 0.8509 + 1473SOL HW2 4663 1.048 1.958 0.678 1.5090 -1.7212 0.5623 + 1474SOL OW 4664 1.833 0.923 1.394 0.3850 -0.6871 0.2846 + 1474SOL HW1 4665 1.783 0.842 1.380 2.4293 -2.1799 1.2778 + 1474SOL HW2 4666 1.773 0.981 1.440 -1.0191 -1.7425 -0.1787 + 1475SOL OW 4667 2.194 3.014 0.818 0.0132 -0.3375 -0.3698 + 1475SOL HW1 4668 2.183 3.017 0.913 0.2361 -3.5059 -0.1710 + 1475SOL HW2 4669 2.125 2.954 0.788 0.0093 0.5447 -2.2019 + 1476SOL OW 4670 2.714 0.985 0.755 0.8357 0.7603 -0.3626 + 1476SOL HW1 4671 2.717 1.081 0.749 -0.5265 0.7657 -1.3884 + 1476SOL HW2 4672 2.762 0.964 0.835 1.6096 2.2643 -0.4154 + 1477SOL OW 4673 3.264 2.086 0.406 -0.1158 -0.0830 -0.3141 + 1477SOL HW1 4674 3.265 2.051 0.317 -0.8287 0.2229 -0.4458 + 1477SOL HW2 4675 3.333 2.038 0.451 1.4479 0.9975 -1.4928 + 1478SOL OW 4676 0.768 1.009 0.667 -0.5228 -0.3985 0.4080 + 1478SOL HW1 4677 0.762 0.937 0.729 -2.7820 -1.6282 -1.1803 + 1478SOL HW2 4678 0.845 0.989 0.614 -1.2897 -1.7855 -0.1901 + 1479SOL OW 4679 1.856 1.887 1.106 -0.1888 -0.1617 -0.2257 + 1479SOL HW1 4680 1.884 1.979 1.115 -0.8900 -0.0418 0.8384 + 1479SOL HW2 4681 1.761 1.891 1.109 -0.3153 -0.7245 -2.3318 + 1480SOL OW 4682 2.365 1.670 1.638 -0.4299 0.5055 -0.0675 + 1480SOL HW1 4683 2.372 1.744 1.578 0.0960 -0.3147 -1.0342 + 1480SOL HW2 4684 2.347 1.710 1.723 1.4950 1.8618 -0.2432 + 1481SOL OW 4685 3.676 4.386 3.043 0.1676 0.2731 0.0956 + 1481SOL HW1 4686 3.638 4.446 3.107 -0.4664 -1.1068 1.0311 + 1481SOL HW2 4687 3.626 4.305 3.053 1.5052 -0.6662 -0.6358 + 1482SOL OW 4688 3.234 0.605 1.550 -0.2132 0.2358 -0.2134 + 1482SOL HW1 4689 3.294 0.540 1.513 -1.2974 -0.9292 0.0545 + 1482SOL HW2 4690 3.286 0.685 1.553 0.1582 0.2028 -3.5531 + 1483SOL OW 4691 4.245 1.231 0.581 -0.1658 -0.2523 0.0099 + 1483SOL HW1 4692 4.173 1.274 0.536 -0.6791 -0.7142 0.3838 + 1483SOL HW2 4693 4.204 1.159 0.629 -0.0535 1.6564 3.1726 + 1484SOL OW 4694 1.305 0.532 1.908 0.5948 0.1689 0.1606 + 1484SOL HW1 4695 1.398 0.535 1.931 0.0478 1.5422 2.3545 + 1484SOL HW2 4696 1.299 0.582 1.827 1.7362 0.2221 0.0944 + 1485SOL OW 4697 3.583 2.162 0.193 -0.3398 -0.2625 0.1432 + 1485SOL HW1 4698 3.526 2.085 0.186 1.3922 -1.5384 -0.0706 + 1485SOL HW2 4699 3.624 2.154 0.279 1.1954 -0.5123 -0.6158 + 1486SOL OW 4700 3.523 3.415 0.813 -0.1920 0.3333 0.5447 + 1486SOL HW1 4701 3.615 3.417 0.790 -0.3397 1.2969 0.0255 + 1486SOL HW2 4702 3.518 3.455 0.900 -0.2171 0.9888 0.2415 + 1487SOL OW 4703 3.616 0.648 0.484 0.1879 -0.3354 -1.0037 + 1487SOL HW1 4704 3.672 0.575 0.509 -0.2625 0.2703 1.9770 + 1487SOL HW2 4705 3.554 0.611 0.421 1.9126 -1.7545 -1.8974 + 1488SOL OW 4706 1.915 1.476 3.523 -0.1351 -0.4736 -0.0872 + 1488SOL HW1 4707 1.849 1.545 3.518 -0.7801 -1.0797 -0.0377 + 1488SOL HW2 4708 1.877 1.410 3.581 0.5151 -0.8322 -0.0580 + 1489SOL OW 4709 3.707 2.168 1.614 0.1925 0.4626 -0.0691 + 1489SOL HW1 4710 3.697 2.254 1.654 -0.0140 0.7805 -0.7861 + 1489SOL HW2 4711 3.665 2.108 1.674 0.0408 0.9103 0.2738 + 1490SOL OW 4712 2.869 3.327 4.266 -0.0996 -0.5739 0.2912 + 1490SOL HW1 4713 2.897 3.414 4.236 2.4505 -1.0169 1.2080 + 1490SOL HW2 4714 2.929 3.267 4.222 0.5827 -1.5740 2.5472 + 1491SOL OW 4715 2.866 1.648 4.471 0.4608 -0.1531 -0.1302 + 1491SOL HW1 4716 2.895 1.596 4.546 0.8509 -0.2459 -0.3453 + 1491SOL HW2 4717 2.860 1.586 4.399 -0.2461 -0.1272 -0.0935 + 1492SOL OW 4718 4.304 2.194 2.106 -0.5392 0.3061 -0.0345 + 1492SOL HW1 4719 4.377 2.187 2.168 -1.0745 -0.3053 0.5406 + 1492SOL HW2 4720 4.344 2.226 2.025 0.3562 0.0587 0.3034 + 1493SOL OW 4721 2.149 0.765 4.298 0.1808 -0.6515 -0.5192 + 1493SOL HW1 4722 2.120 0.844 4.345 -0.6188 -0.3189 -1.5379 + 1493SOL HW2 4723 2.243 0.761 4.314 0.4104 1.0849 -1.2838 + 1494SOL OW 4724 3.347 1.665 0.186 0.8575 -0.4934 0.1162 + 1494SOL HW1 4725 3.432 1.666 0.143 0.5653 -1.8406 -0.5402 + 1494SOL HW2 4726 3.288 1.627 0.121 -0.6312 2.1050 -0.1068 + 1495SOL OW 4727 2.776 1.481 1.106 -0.2244 0.6753 -0.1728 + 1495SOL HW1 4728 2.729 1.432 1.039 0.9263 -1.2501 0.3837 + 1495SOL HW2 4729 2.868 1.475 1.079 0.1920 0.2942 1.3019 + 1496SOL OW 4730 1.195 0.604 2.180 0.4203 -0.0741 0.2076 + 1496SOL HW1 4731 1.244 0.570 2.105 2.7178 1.8248 0.7673 + 1496SOL HW2 4732 1.243 0.571 2.256 -0.9307 -0.6105 0.8533 + 1497SOL OW 4733 1.990 4.319 1.750 -0.4175 -0.0466 0.9150 + 1497SOL HW1 4734 1.979 4.410 1.778 0.0731 -0.1349 1.4134 + 1497SOL HW2 4735 1.905 4.278 1.769 -1.8349 1.1197 -2.5605 + 1498SOL OW 4736 2.721 0.816 3.360 0.1948 -0.2454 -0.1132 + 1498SOL HW1 4737 2.679 0.902 3.370 0.9915 0.4390 -2.4071 + 1498SOL HW2 4738 2.680 0.779 3.283 -1.1115 -2.5505 1.6215 + 1499SOL OW 4739 4.464 0.420 2.715 -0.1096 -0.0580 -0.5070 + 1499SOL HW1 4740 4.488 0.417 2.807 1.8014 0.2345 -0.9837 + 1499SOL HW2 4741 4.370 0.400 2.714 0.4157 -2.8313 1.2439 + 1500SOL OW 4742 3.148 1.881 1.498 -0.5021 -0.0314 0.1365 + 1500SOL HW1 4743 3.155 1.820 1.425 0.5701 0.6777 -0.3660 + 1500SOL HW2 4744 3.140 1.967 1.456 -0.9798 0.2713 0.8452 + 1501SOL OW 4745 2.995 0.919 2.516 -0.2005 0.0591 -0.2740 + 1501SOL HW1 4746 3.024 0.994 2.464 -0.9887 0.7112 0.2028 + 1501SOL HW2 4747 3.071 0.896 2.569 0.3913 -0.1812 -1.2235 + 1502SOL OW 4748 2.221 4.161 3.665 -0.0574 0.1634 0.2129 + 1502SOL HW1 4749 2.210 4.084 3.720 -0.6796 0.0256 -0.1060 + 1502SOL HW2 4750 2.222 4.126 3.575 -0.8595 0.5812 0.0387 + 1503SOL OW 4751 2.927 0.739 0.787 0.2252 0.2137 -0.1330 + 1503SOL HW1 4752 2.896 0.808 0.846 1.3026 0.5945 -0.0024 + 1503SOL HW2 4753 2.999 0.779 0.738 0.7102 -0.7438 -0.2256 + 1504SOL OW 4754 1.967 0.894 2.566 0.0777 0.1223 -0.6425 + 1504SOL HW1 4755 2.050 0.847 2.568 0.7195 1.1902 -1.8214 + 1504SOL HW2 4756 1.950 0.916 2.658 1.5962 0.7508 -0.5001 + 1505SOL OW 4757 2.423 2.704 0.072 0.6547 -0.6402 0.3628 + 1505SOL HW1 4758 2.511 2.705 0.111 0.5777 -1.0536 0.5565 + 1505SOL HW2 4759 2.366 2.675 0.144 -0.0277 2.1858 1.0210 + 1506SOL OW 4760 2.519 0.767 2.510 0.1182 -0.7671 -0.0503 + 1506SOL HW1 4761 2.571 0.847 2.513 0.9749 -1.2101 -2.1588 + 1506SOL HW2 4762 2.437 0.793 2.468 0.2304 -0.8996 -0.3549 + 1507SOL OW 4763 2.731 1.611 2.051 -0.4607 -0.9177 -0.0646 + 1507SOL HW1 4764 2.656 1.553 2.042 -0.7335 -0.3186 -1.7800 + 1507SOL HW2 4765 2.696 1.699 2.037 0.2905 -0.4948 0.6551 + 1508SOL OW 4766 1.522 4.322 3.825 0.5791 -0.1525 0.6657 + 1508SOL HW1 4767 1.587 4.383 3.791 0.0674 0.0175 -0.0111 + 1508SOL HW2 4768 1.456 4.377 3.866 0.0839 -0.2523 -0.0022 + 1509SOL OW 4769 3.926 0.405 2.452 0.3103 0.3694 0.0839 + 1509SOL HW1 4770 3.866 0.388 2.525 0.4007 2.3663 0.6401 + 1509SOL HW2 4771 3.999 0.452 2.491 1.2834 -0.2231 -0.9706 + 1510SOL OW 4772 3.081 1.692 3.339 -0.2661 0.2375 -0.4599 + 1510SOL HW1 4773 3.146 1.653 3.281 1.2558 0.4459 1.0967 + 1510SOL HW2 4774 3.028 1.618 3.368 0.5336 -0.2062 -0.1326 + 1511SOL OW 4775 1.876 1.515 1.828 -0.5138 -0.1899 0.6060 + 1511SOL HW1 4776 1.781 1.526 1.821 -0.1651 1.7895 -2.1055 + 1511SOL HW2 4777 1.906 1.593 1.874 -0.1136 -0.3514 0.6204 + 1512SOL OW 4778 2.837 1.055 1.935 -0.1552 -0.3514 0.1328 + 1512SOL HW1 4779 2.807 1.017 2.017 0.7729 -1.4239 -0.0166 + 1512SOL HW2 4780 2.813 0.991 1.868 -2.0791 1.0983 -0.6131 + 1513SOL OW 4781 1.400 1.987 2.483 0.0438 0.0771 0.0107 + 1513SOL HW1 4782 1.344 1.935 2.540 -1.2214 0.5986 -0.7259 + 1513SOL HW2 4783 1.389 1.947 2.396 2.0984 -0.8368 0.1322 + 1514SOL OW 4784 2.913 1.193 1.494 0.0762 -0.1712 -0.5073 + 1514SOL HW1 4785 2.993 1.170 1.446 1.1667 -0.6818 1.4974 + 1514SOL HW2 4786 2.902 1.287 1.477 1.5576 0.0850 -0.1570 + 1515SOL OW 4787 2.403 0.349 4.077 0.3379 -0.1712 -0.0666 + 1515SOL HW1 4788 2.471 0.321 4.017 0.0016 2.0617 -1.5625 + 1515SOL HW2 4789 2.444 0.419 4.129 -1.1019 2.0499 -1.8181 + 1516SOL OW 4790 1.650 1.050 2.162 -0.1927 -0.0884 -0.1415 + 1516SOL HW1 4791 1.567 1.098 2.163 0.4401 1.0538 -0.6064 + 1516SOL HW2 4792 1.716 1.119 2.153 0.8112 -0.9783 0.3798 + 1517SOL OW 4793 4.133 2.197 1.308 -0.3481 -0.2446 -0.3027 + 1517SOL HW1 4794 4.085 2.273 1.341 -2.4257 -1.4126 -0.5405 + 1517SOL HW2 4795 4.122 2.200 1.213 0.2732 -0.3629 -0.3790 + 1518SOL OW 4796 3.540 1.103 1.937 -0.1548 -0.0881 -0.1406 + 1518SOL HW1 4797 3.612 1.164 1.953 -2.2443 2.2312 0.9059 + 1518SOL HW2 4798 3.534 1.053 2.018 -2.2088 2.4894 1.3865 + 1519SOL OW 4799 3.650 0.361 2.528 -0.0398 0.6368 0.1880 + 1519SOL HW1 4800 3.636 0.446 2.487 -1.8672 0.6276 0.7590 + 1519SOL HW2 4801 3.589 0.359 2.602 -0.1759 -1.2354 0.0576 + 1520SOL OW 4802 2.483 2.167 2.882 0.2608 -0.4956 -0.5741 + 1520SOL HW1 4803 2.402 2.141 2.838 -0.0721 1.0549 -0.8745 + 1520SOL HW2 4804 2.550 2.111 2.842 -0.4027 -0.6780 -1.4469 + 1521SOL OW 4805 1.420 1.088 2.415 0.3458 -0.9260 0.4347 + 1521SOL HW1 4806 1.329 1.063 2.406 -0.5207 1.6133 1.7344 + 1521SOL HW2 4807 1.441 1.136 2.335 -0.1181 0.4252 1.1239 + 1522SOL OW 4808 2.683 0.965 4.005 0.3084 -0.2274 0.3237 + 1522SOL HW1 4809 2.732 1.010 3.937 0.7099 -0.8308 0.2003 + 1522SOL HW2 4810 2.682 1.026 4.079 -1.1214 0.8965 -0.5917 + 1523SOL OW 4811 1.932 3.861 2.319 -0.0905 -0.2830 -0.0886 + 1523SOL HW1 4812 1.853 3.905 2.351 -0.6993 -0.7338 -0.9444 + 1523SOL HW2 4813 1.905 3.819 2.237 0.7131 -1.5018 0.2559 + 1524SOL OW 4814 0.142 1.037 3.860 0.2112 0.0096 -0.2056 + 1524SOL HW1 4815 0.061 1.083 3.838 -0.7367 -1.6208 -0.2239 + 1524SOL HW2 4816 0.202 1.106 3.890 -0.2573 1.5994 -2.7466 + 1525SOL OW 4817 2.933 1.578 2.242 -0.3255 0.4102 0.1380 + 1525SOL HW1 4818 2.859 1.599 2.186 -0.8259 -1.0614 0.2094 + 1525SOL HW2 4819 2.960 1.662 2.280 -0.7158 1.2352 -1.3887 + 1526SOL OW 4820 3.247 2.090 1.729 -0.6269 0.1476 -0.8458 + 1526SOL HW1 4821 3.327 2.045 1.704 -0.3524 0.1039 0.0831 + 1526SOL HW2 4822 3.185 2.019 1.749 -0.8591 0.1813 -1.4347 + 1527SOL OW 4823 1.606 0.165 0.274 -0.3954 -0.1714 0.3343 + 1527SOL HW1 4824 1.587 0.082 0.317 -2.2682 0.3930 0.6465 + 1527SOL HW2 4825 1.536 0.174 0.208 0.8790 0.2573 -0.9872 + 1528SOL OW 4826 3.282 2.439 2.668 0.0684 0.0442 0.5919 + 1528SOL HW1 4827 3.290 2.350 2.633 -0.5266 -0.5886 2.0354 + 1528SOL HW2 4828 3.372 2.467 2.682 0.2479 -0.6043 0.7810 + 1529SOL OW 4829 0.279 1.991 3.457 0.0513 -0.1172 0.3619 + 1529SOL HW1 4830 0.279 1.963 3.365 -0.6442 1.8485 -0.2633 + 1529SOL HW2 4831 0.370 2.018 3.474 -0.1033 0.7754 -0.1709 + 1530SOL OW 4832 2.398 0.133 1.331 0.1800 -0.2031 0.3201 + 1530SOL HW1 4833 2.404 0.228 1.319 0.8657 -0.2662 0.0842 + 1530SOL HW2 4834 2.336 0.104 1.264 0.7788 -0.0363 -0.3279 + 1531SOL OW 4835 3.553 1.907 1.465 0.5916 -0.7630 -0.5581 + 1531SOL HW1 4836 3.520 1.952 1.543 1.1926 -0.7171 -0.3294 + 1531SOL HW2 4837 3.508 1.823 1.465 0.9979 -0.9851 0.1460 + 1532SOL OW 4838 2.974 1.777 3.753 0.3641 0.9121 0.0161 + 1532SOL HW1 4839 2.885 1.796 3.781 0.6124 2.3167 -0.0985 + 1532SOL HW2 4840 3.015 1.863 3.744 0.8397 0.4285 -2.8498 + 1533SOL OW 4841 2.821 0.175 4.373 0.3538 0.4243 -0.3686 + 1533SOL HW1 4842 2.880 0.224 4.315 -0.9095 0.1420 -1.9333 + 1533SOL HW2 4843 2.867 0.092 4.390 2.7852 2.2685 2.7825 + 1534SOL OW 4844 2.581 0.446 3.159 0.1078 0.2106 0.2448 + 1534SOL HW1 4845 2.585 0.542 3.160 -0.1152 0.2216 1.1854 + 1534SOL HW2 4846 2.606 0.422 3.071 -2.5474 1.2392 -0.8507 + 1535SOL OW 4847 2.876 1.526 3.669 0.0133 0.2703 0.1188 + 1535SOL HW1 4848 2.845 1.496 3.754 -0.6841 0.1824 -0.1658 + 1535SOL HW2 4849 2.911 1.614 3.686 -2.3012 1.2377 0.0707 + 1536SOL OW 4850 2.137 0.508 2.666 0.1285 -0.2713 -0.3224 + 1536SOL HW1 4851 2.165 0.580 2.610 0.4433 0.8716 1.2624 + 1536SOL HW2 4852 2.203 0.440 2.653 -0.7191 -0.6949 -2.6005 + 1537SOL OW 4853 2.142 1.491 2.436 0.4804 0.8163 0.0485 + 1537SOL HW1 4854 2.116 1.401 2.415 -0.6030 0.8183 1.3556 + 1537SOL HW2 4855 2.101 1.545 2.368 0.4015 0.4207 -0.2180 + 1538SOL OW 4856 2.367 0.894 2.810 0.3426 0.1978 -0.0101 + 1538SOL HW1 4857 2.317 0.897 2.892 -2.7011 -1.4061 -1.7132 + 1538SOL HW2 4858 2.378 0.985 2.785 -3.9928 0.6248 -0.8016 + 1539SOL OW 4859 1.808 0.824 0.170 0.3199 -0.0495 0.1885 + 1539SOL HW1 4860 1.738 0.775 0.127 -0.2896 0.2847 0.7859 + 1539SOL HW2 4861 1.889 0.788 0.134 -0.0975 -1.9434 1.0706 + 1540SOL OW 4862 1.934 2.763 3.506 0.5979 -0.4793 0.2929 + 1540SOL HW1 4863 1.879 2.722 3.440 0.2514 1.3733 -0.5847 + 1540SOL HW2 4864 2.023 2.734 3.486 0.5525 0.4517 -1.2695 + 1541SOL OW 4865 4.029 0.295 2.755 0.1333 0.5889 -0.0006 + 1541SOL HW1 4866 4.077 0.376 2.741 1.8177 -0.4948 -0.5992 + 1541SOL HW2 4867 4.096 0.228 2.770 -1.2678 -0.4139 2.1003 + 1542SOL OW 4868 3.189 1.467 1.925 -0.3554 0.6358 -0.3591 + 1542SOL HW1 4869 3.113 1.507 1.965 -1.7839 0.0633 -2.4374 + 1542SOL HW2 4870 3.158 1.384 1.891 1.7021 -0.5860 0.6014 + 1543SOL OW 4871 2.051 3.769 2.872 0.3042 0.5147 -0.0483 + 1543SOL HW1 4872 2.037 3.816 2.955 -0.9031 -1.2948 0.8031 + 1543SOL HW2 4873 1.965 3.768 2.830 0.3328 -0.8307 -0.1012 + 1544SOL OW 4874 2.274 1.937 2.510 0.0040 -0.0791 0.4375 + 1544SOL HW1 4875 2.186 1.911 2.484 0.6314 -2.0556 0.1880 + 1544SOL HW2 4876 2.319 1.957 2.428 0.0888 -0.0842 0.4822 + 1545SOL OW 4877 2.017 1.891 3.004 -0.3925 0.2603 0.3806 + 1545SOL HW1 4878 1.962 1.955 3.048 -0.5972 -0.1094 0.6660 + 1545SOL HW2 4879 1.979 1.882 2.916 0.2955 1.3405 -0.0340 + 1546SOL OW 4880 3.097 0.366 0.051 0.3352 0.4852 0.1630 + 1546SOL HW1 4881 3.143 0.308 -0.010 0.1647 0.1714 0.3312 + 1546SOL HW2 4882 3.133 0.453 0.033 -0.1105 0.4841 -0.7671 + 1547SOL OW 4883 2.792 2.436 1.219 -0.2070 0.3580 -0.4969 + 1547SOL HW1 4884 2.795 2.365 1.155 1.4224 0.1562 -0.2040 + 1547SOL HW2 4885 2.736 2.403 1.289 0.0332 -0.3943 -0.6542 + 1548SOL OW 4886 3.457 0.763 1.528 0.2006 0.3831 -0.6094 + 1548SOL HW1 4887 3.511 0.725 1.597 -1.3164 -0.9687 -0.1419 + 1548SOL HW2 4888 3.499 0.736 1.446 -0.8010 -2.2879 -0.2900 + 1549SOL OW 4889 2.278 1.033 0.062 0.4974 -0.0594 -0.4428 + 1549SOL HW1 4890 2.368 1.030 0.030 0.4136 1.0126 -0.7915 + 1549SOL HW2 4891 2.258 0.942 0.086 1.7733 -0.2499 -0.0622 + 1550SOL OW 4892 2.686 0.386 3.657 -0.5566 -0.3686 0.1322 + 1550SOL HW1 4893 2.698 0.472 3.698 -1.0435 -0.5106 0.5809 + 1550SOL HW2 4894 2.632 0.403 3.580 0.7279 -0.0354 -0.7105 + 1551SOL OW 4895 3.774 0.454 0.599 0.7547 0.2142 0.0208 + 1551SOL HW1 4896 3.702 0.392 0.613 0.7490 0.3920 0.7741 + 1551SOL HW2 4897 3.839 0.403 0.551 -1.0177 0.8310 -3.1489 + 1552SOL OW 4898 3.610 4.368 1.335 -0.1695 0.1177 -0.1272 + 1552SOL HW1 4899 3.614 4.282 1.295 -0.0043 -0.1525 0.4596 + 1552SOL HW2 4900 3.692 4.375 1.384 0.1399 0.8944 -0.7506 + 1553SOL OW 4901 2.416 1.520 2.062 -0.0171 0.3367 0.0997 + 1553SOL HW1 4902 2.435 1.459 1.991 -0.1336 -0.7942 1.0217 + 1553SOL HW2 4903 2.348 1.578 2.027 -0.4031 -0.4974 -0.5428 + 1554SOL OW 4904 1.436 0.836 2.768 0.0373 0.1387 0.6534 + 1554SOL HW1 4905 1.532 0.840 2.768 -0.0023 1.4973 -0.1992 + 1554SOL HW2 4906 1.414 0.804 2.681 -0.3362 1.9710 0.0561 + 1555SOL OW 4907 3.964 3.446 3.062 -0.0976 -0.4181 0.1941 + 1555SOL HW1 4908 3.889 3.434 3.120 -2.0164 -1.3938 -2.3788 + 1555SOL HW2 4909 4.038 3.409 3.110 -1.8398 -2.3189 1.5220 + 1556SOL OW 4910 2.296 4.013 1.881 0.0627 -0.0019 -0.4985 + 1556SOL HW1 4911 2.224 3.973 1.931 0.7384 1.4793 1.6956 + 1556SOL HW2 4912 2.373 3.961 1.905 0.6199 1.4897 1.0138 + 1557SOL OW 4913 2.716 4.211 2.558 0.5733 0.2317 -0.5028 + 1557SOL HW1 4914 2.706 4.233 2.465 -0.2002 1.1124 -0.2211 + 1557SOL HW2 4915 2.627 4.209 2.592 0.8129 -0.7305 0.0836 + 1558SOL OW 4916 1.416 0.740 2.479 -0.1491 -0.2350 -0.2046 + 1558SOL HW1 4917 1.376 0.658 2.450 -0.9396 0.0257 0.1325 + 1558SOL HW2 4918 1.492 0.751 2.421 -0.4089 -0.8698 -0.6785 + 1559SOL OW 4919 1.660 0.129 3.947 -0.8059 -0.2748 -0.2026 + 1559SOL HW1 4920 1.737 0.185 3.941 -0.7746 0.0114 2.4180 + 1559SOL HW2 4921 1.690 0.051 3.994 -1.7774 -0.7923 -0.4247 + 1560SOL OW 4922 2.137 1.492 2.816 0.0468 0.1668 -0.4794 + 1560SOL HW1 4923 2.044 1.473 2.818 -0.0216 0.5393 -0.0501 + 1560SOL HW2 4924 2.154 1.541 2.896 0.1881 1.9878 -1.5902 + 1561SOL OW 4925 1.872 3.967 3.222 -0.0881 0.0073 0.1609 + 1561SOL HW1 4926 1.931 4.027 3.176 0.4148 0.4839 1.4098 + 1561SOL HW2 4927 1.820 3.928 3.152 0.9970 0.3426 -0.8680 + 1562SOL OW 4928 3.344 4.058 1.212 0.0687 0.3192 0.4740 + 1562SOL HW1 4929 3.287 3.989 1.179 0.0334 1.0035 -0.9168 + 1562SOL HW2 4930 3.288 4.136 1.217 0.9969 1.1406 -1.4586 + 1563SOL OW 4931 3.688 1.823 2.272 -0.1114 0.3223 -0.1289 + 1563SOL HW1 4932 3.705 1.807 2.179 0.6179 0.1092 0.0443 + 1563SOL HW2 4933 3.615 1.886 2.272 1.9356 2.7659 -0.8839 + 1564SOL OW 4934 1.822 1.210 1.889 0.1282 -0.3887 -0.2771 + 1564SOL HW1 4935 1.910 1.236 1.915 -0.5415 0.8817 0.7712 + 1564SOL HW2 4936 1.826 1.204 1.794 1.0638 0.7373 -0.3178 + 1565SOL OW 4937 1.333 3.480 1.932 -0.4522 0.2263 -0.2601 + 1565SOL HW1 4938 1.422 3.470 1.966 -0.1850 -0.2915 -1.1157 + 1565SOL HW2 4939 1.337 3.560 1.879 -0.8826 1.0632 0.9247 + 1566SOL OW 4940 3.227 1.122 4.196 -0.2193 0.2384 -0.0891 + 1566SOL HW1 4941 3.146 1.107 4.148 1.1368 -0.6395 -2.1872 + 1566SOL HW2 4942 3.258 1.034 4.220 -1.1613 0.6970 2.9179 + 1567SOL OW 4943 2.712 1.426 2.987 -0.2474 -0.1541 0.3225 + 1567SOL HW1 4944 2.622 1.403 3.011 -0.9659 -0.8820 -2.7474 + 1567SOL HW2 4945 2.711 1.425 2.891 2.7518 1.0179 0.2412 + 1568SOL OW 4946 1.533 0.774 1.301 -0.5047 0.2033 0.5645 + 1568SOL HW1 4947 1.471 0.797 1.370 -1.1771 -1.5692 0.5719 + 1568SOL HW2 4948 1.604 0.729 1.347 0.1936 1.1379 0.3999 + 1569SOL OW 4949 1.942 0.398 2.803 -0.0003 0.2696 -0.1326 + 1569SOL HW1 4950 1.990 0.448 2.738 0.0670 0.8372 0.3523 + 1569SOL HW2 4951 2.005 0.383 2.874 0.3743 -1.6098 -0.8257 + 1570SOL OW 4952 2.158 0.234 3.989 0.2083 0.6993 -0.2152 + 1570SOL HW1 4953 2.252 0.246 3.998 0.0229 2.3343 -0.4505 + 1570SOL HW2 4954 2.121 0.272 4.069 -0.0961 -2.4328 1.2382 + 1571SOL OW 4955 2.449 4.157 2.146 0.1512 -0.2752 -0.3313 + 1571SOL HW1 4956 2.420 4.217 2.077 -1.2450 -0.4704 0.0751 + 1571SOL HW2 4957 2.472 4.077 2.099 0.6667 0.0963 -0.7239 + 1572SOL OW 4958 2.463 4.266 2.672 0.3080 -0.4416 -0.3736 + 1572SOL HW1 4959 2.420 4.279 2.587 1.2662 0.1420 -0.7775 + 1572SOL HW2 4960 2.404 4.209 2.721 -1.2216 0.8778 -0.6826 + 1573SOL OW 4961 2.961 1.621 1.846 -0.2902 -0.7354 0.3890 + 1573SOL HW1 4962 2.907 1.616 1.925 -1.2623 0.2426 -0.1972 + 1573SOL HW2 4963 2.909 1.576 1.779 -1.0310 1.3684 -0.5048 + 1574SOL OW 4964 0.222 0.265 2.719 0.1979 0.2719 0.2888 + 1574SOL HW1 4965 0.287 0.210 2.677 -2.6404 -3.1192 0.0565 + 1574SOL HW2 4966 0.154 0.277 2.653 -2.5237 -1.9483 2.5155 + 1575SOL OW 4967 2.214 0.832 1.531 0.0078 -0.3443 0.4360 + 1575SOL HW1 4968 2.187 0.902 1.472 -0.4402 -1.1787 -0.3592 + 1575SOL HW2 4969 2.187 0.862 1.618 1.2648 1.1869 0.3310 + 1576SOL OW 4970 0.723 1.119 2.102 -0.6689 -0.1563 0.7269 + 1576SOL HW1 4971 0.630 1.136 2.088 -0.1449 0.5650 -2.0916 + 1576SOL HW2 4972 0.759 1.203 2.132 -0.7277 -0.1449 0.7653 + 1577SOL OW 4973 2.664 1.841 3.479 -0.3053 -0.5947 -0.3410 + 1577SOL HW1 4974 2.703 1.910 3.425 -2.0335 0.4000 -0.3873 + 1577SOL HW2 4975 2.640 1.772 3.417 2.0459 -1.5529 -0.2099 + 1578SOL OW 4976 3.596 1.281 0.525 -0.1179 0.2752 -0.3991 + 1578SOL HW1 4977 3.563 1.350 0.582 0.2975 1.0264 -1.0602 + 1578SOL HW2 4978 3.526 1.215 0.524 -0.3816 0.5421 0.4744 + 1579SOL OW 4979 2.012 4.498 2.485 0.0250 -0.7543 0.0248 + 1579SOL HW1 4980 1.967 4.482 2.403 -1.5139 1.4761 0.3911 + 1579SOL HW2 4981 2.101 4.468 2.470 -1.3396 -4.4826 -0.9709 + 1580SOL OW 4982 2.916 1.126 3.023 0.0551 -0.2335 0.5574 + 1580SOL HW1 4983 2.891 1.179 3.098 -3.6372 1.0593 -1.4597 + 1580SOL HW2 4984 2.937 1.189 2.954 0.8259 -1.3925 -0.3141 + 1581SOL OW 4985 3.932 0.733 2.534 0.6519 0.1037 -0.6193 + 1581SOL HW1 4986 3.852 0.697 2.573 0.4882 -0.2147 -1.2428 + 1581SOL HW2 4987 4.002 0.700 2.590 0.3801 0.0176 -0.3263 + 1582SOL OW 4988 3.644 0.146 3.457 0.0938 0.3745 -0.2814 + 1582SOL HW1 4989 3.640 0.138 3.553 0.6201 1.0481 -0.1964 + 1582SOL HW2 4990 3.729 0.185 3.440 -0.6807 1.8350 -0.9142 + 1583SOL OW 4991 2.630 2.010 1.719 0.3663 0.0762 0.7827 + 1583SOL HW1 4992 2.553 2.035 1.667 -0.3895 -1.5673 1.0748 + 1583SOL HW2 4993 2.660 2.091 1.759 -0.8009 0.8529 0.0952 + 1584SOL OW 4994 2.997 1.889 2.922 0.5563 0.4017 -0.2111 + 1584SOL HW1 4995 2.930 1.957 2.924 1.9254 1.7716 1.4777 + 1584SOL HW2 4996 2.961 1.820 2.867 -1.3322 2.0268 -1.0524 + 1585SOL OW 4997 2.551 0.121 2.700 0.4324 0.0925 -0.2339 + 1585SOL HW1 4998 2.646 0.112 2.711 0.4277 -1.8508 -1.5235 + 1585SOL HW2 4999 2.535 0.098 2.608 -1.2866 0.4472 -0.0449 + 1586SOL OW 5000 1.751 2.391 4.220 0.0923 0.8472 -0.3822 + 1586SOL HW1 5001 1.822 2.380 4.157 0.6110 0.7908 0.2131 + 1586SOL HW2 5002 1.672 2.396 4.166 0.2284 -1.8580 -0.9391 + 1587SOL OW 5003 3.818 1.614 1.973 -0.2320 -0.5735 -0.6182 + 1587SOL HW1 5004 3.780 1.529 1.951 0.6837 -1.0482 -0.3752 + 1587SOL HW2 5005 3.907 1.594 2.002 -0.1974 0.4119 -0.0317 + 1588SOL OW 5006 3.280 0.254 2.894 0.1615 0.4019 -0.0138 + 1588SOL HW1 5007 3.340 0.212 2.956 0.6745 0.0493 -0.7398 + 1588SOL HW2 5008 3.227 0.313 2.948 -0.3014 -0.8859 0.9635 + 1589SOL OW 5009 2.153 4.406 3.347 0.4259 -0.2495 0.3732 + 1589SOL HW1 5010 2.092 4.423 3.275 0.3020 -1.3679 0.2029 + 1589SOL HW2 5011 2.240 4.412 3.307 0.3697 -0.4796 0.2179 + 1590SOL OW 5012 2.504 2.072 3.429 0.3888 0.3108 -0.4972 + 1590SOL HW1 5013 2.539 2.001 3.483 2.4841 0.6467 -1.3507 + 1590SOL HW2 5014 2.465 2.133 3.491 1.3312 -0.0968 0.5027 + 1591SOL OW 5015 2.869 1.261 1.759 -0.2040 0.1642 0.2787 + 1591SOL HW1 5016 2.932 1.237 1.690 0.3601 1.5759 0.2823 + 1591SOL HW2 5017 2.848 1.178 1.801 1.4206 -0.3874 0.0752 + 1592SOL OW 5018 1.967 0.068 3.922 -0.2252 0.8776 -0.2324 + 1592SOL HW1 5019 2.035 0.131 3.946 2.0065 -0.0823 -3.5181 + 1592SOL HW2 5020 2.003 -0.017 3.948 -1.7385 0.6489 1.1667 + 1593SOL OW 5021 2.338 1.566 2.621 -0.1531 0.4405 -0.6308 + 1593SOL HW1 5022 2.279 1.534 2.553 0.3084 -2.2214 0.1677 + 1593SOL HW2 5023 2.297 1.539 2.703 1.4758 -0.2523 -0.0249 + 1594SOL OW 5024 3.177 1.146 2.929 0.6582 0.0917 0.0468 + 1594SOL HW1 5025 3.152 1.237 2.946 -0.0488 0.0617 -0.7875 + 1594SOL HW2 5026 3.255 1.132 2.983 0.5255 1.0621 0.5032 + 1595SOL OW 5027 2.169 0.065 2.164 0.2495 0.0118 -0.3140 + 1595SOL HW1 5028 2.226 0.084 2.239 1.5954 0.6038 -1.4690 + 1595SOL HW2 5029 2.096 0.126 2.174 -0.2149 -0.7503 1.1820 + 1596SOL OW 5030 2.004 1.847 2.335 -0.1994 0.2926 0.2149 + 1596SOL HW1 5031 1.976 1.889 2.416 1.1236 0.5406 0.5485 + 1596SOL HW2 5032 2.004 1.918 2.270 1.3664 0.6837 0.6228 + 1597SOL OW 5033 2.979 1.093 4.070 0.0768 -0.2170 0.2011 + 1597SOL HW1 5034 3.031 1.140 4.005 0.4762 -1.5698 -0.4720 + 1597SOL HW2 5035 2.905 1.151 4.087 0.0117 0.2108 -1.4037 + 1598SOL OW 5036 2.353 1.833 4.500 0.1080 -0.1786 0.1858 + 1598SOL HW1 5037 2.429 1.789 4.461 -0.5351 -1.1950 0.0426 + 1598SOL HW2 5038 2.316 1.884 4.429 -0.4051 -1.1443 -0.2593 + 1599SOL OW 5039 3.920 0.100 3.072 0.0936 -0.1505 0.9090 + 1599SOL HW1 5040 3.862 0.173 3.049 -0.7086 -1.2567 -0.6272 + 1599SOL HW2 5041 3.912 0.093 3.168 0.9736 2.4137 1.1971 + 1600SOL OW 5042 2.548 4.233 4.530 0.2184 0.5400 -0.5387 + 1600SOL HW1 5043 2.486 4.183 4.476 -0.9652 -1.9534 2.8948 + 1600SOL HW2 5044 2.492 4.293 4.579 0.6996 -0.2710 1.0419 + 1601SOL OW 5045 4.023 4.276 3.688 0.4352 0.2353 0.0524 + 1601SOL HW1 5046 4.061 4.191 3.668 0.9838 1.0821 -2.6462 + 1601SOL HW2 5047 3.953 4.257 3.751 1.5277 -1.9965 0.6434 + 1602SOL OW 5048 0.030 0.334 2.498 -0.0666 -0.1894 0.7936 + 1602SOL HW1 5049 -0.030 0.296 2.433 0.0553 -0.2419 0.7125 + 1602SOL HW2 5050 -0.027 0.385 2.555 -0.2666 -0.6891 1.0446 + 1603SOL OW 5051 2.611 0.947 2.176 -0.4015 -0.1859 -0.4623 + 1603SOL HW1 5052 2.651 0.974 2.259 3.0942 0.8600 -2.3608 + 1603SOL HW2 5053 2.552 1.019 2.153 1.1233 1.1185 -0.4302 + 1604SOL OW 5054 1.224 3.132 1.977 -0.4717 0.6333 0.9662 + 1604SOL HW1 5055 1.284 3.087 1.917 -1.1367 1.7289 -0.5349 + 1604SOL HW2 5056 1.222 3.076 2.055 1.1102 -0.3335 0.3370 + 1605SOL OW 5057 2.117 1.487 3.339 0.3083 0.2191 -0.5759 + 1605SOL HW1 5058 2.105 1.563 3.282 -0.2094 0.3001 -0.3580 + 1605SOL HW2 5059 2.048 1.495 3.405 0.6248 -0.1162 -0.2016 + 1606SOL OW 5060 2.258 1.118 3.376 0.0527 0.1014 0.1811 + 1606SOL HW1 5061 2.218 1.172 3.308 0.5198 0.4315 0.1633 + 1606SOL HW2 5062 2.320 1.062 3.329 0.0052 -0.0235 0.2685 + 1607SOL OW 5063 4.382 4.087 3.772 0.4808 0.2399 0.2134 + 1607SOL HW1 5064 4.471 4.077 3.807 0.7834 0.5979 -0.4460 + 1607SOL HW2 5065 4.331 4.119 3.847 0.5660 -1.4090 1.0062 + 1608SOL OW 5066 1.095 3.625 2.423 0.1530 -0.6665 -0.3644 + 1608SOL HW1 5067 1.144 3.628 2.505 2.0396 -0.2013 -1.4729 + 1608SOL HW2 5068 1.091 3.532 2.401 0.2567 -0.7355 -0.0957 + 1609SOL OW 5069 2.369 0.222 3.124 -0.6584 0.6430 0.4901 + 1609SOL HW1 5070 2.434 0.292 3.129 0.2748 -0.2622 1.4177 + 1609SOL HW2 5071 2.409 0.157 3.066 0.8794 -1.5045 3.7788 + 1610SOL OW 5072 2.304 1.047 2.469 -0.2971 0.4107 0.3306 + 1610SOL HW1 5073 2.272 1.109 2.533 1.8860 0.4883 1.4062 + 1610SOL HW2 5074 2.342 1.101 2.399 1.7069 0.3395 1.3209 + 1611SOL OW 5075 2.576 2.466 3.631 -0.4943 0.1811 0.1119 + 1611SOL HW1 5076 2.540 2.380 3.653 1.2092 -0.3045 1.0713 + 1611SOL HW2 5077 2.588 2.510 3.716 0.4443 0.6175 -0.2384 + 1612SOL OW 5078 3.302 1.521 4.027 0.1044 0.1972 0.1162 + 1612SOL HW1 5079 3.371 1.510 3.962 -0.4022 2.3277 -0.8074 + 1612SOL HW2 5080 3.336 1.586 4.088 0.2016 -1.1080 1.4992 + 1613SOL OW 5081 2.835 1.156 0.218 0.2793 0.1917 0.3264 + 1613SOL HW1 5082 2.800 1.094 0.282 -1.7998 1.2623 0.2489 + 1613SOL HW2 5083 2.758 1.191 0.174 1.5540 1.3996 -0.9806 + 1614SOL OW 5084 3.457 1.618 1.479 0.2492 -0.1640 -0.1330 + 1614SOL HW1 5085 3.399 1.602 1.554 0.2856 0.7174 0.0951 + 1614SOL HW2 5086 3.544 1.599 1.512 -0.0115 -2.8155 -0.8693 + 1615SOL OW 5087 2.546 2.263 0.545 -0.5665 0.4126 -0.6755 + 1615SOL HW1 5088 2.590 2.210 0.612 1.6098 0.1251 -2.2604 + 1615SOL HW2 5089 2.457 2.229 0.541 -0.0936 -1.0028 0.5431 + 1616SOL OW 5090 2.223 0.363 1.399 0.1760 0.3718 -0.3636 + 1616SOL HW1 5091 2.130 0.348 1.385 0.2391 0.0870 -0.4797 + 1616SOL HW2 5092 2.233 0.371 1.494 0.2717 -1.1929 -0.2259 + 1617SOL OW 5093 2.007 4.558 3.182 -0.6177 -0.0904 0.1407 + 1617SOL HW1 5094 2.013 4.653 3.193 1.2284 -0.1775 0.1656 + 1617SOL HW2 5095 2.019 4.544 3.088 0.3471 -0.3507 0.2911 + 1618SOL OW 5096 2.496 1.484 4.498 0.1057 0.1942 0.1389 + 1618SOL HW1 5097 2.513 1.570 4.460 0.9632 0.3380 0.8281 + 1618SOL HW2 5098 2.407 1.462 4.469 -0.0172 1.1884 -0.2604 + 1619SOL OW 5099 3.089 0.228 3.713 -0.1003 0.0529 0.4509 + 1619SOL HW1 5100 3.038 0.151 3.736 -0.9463 -0.1162 -1.8050 + 1619SOL HW2 5101 3.035 0.302 3.742 -0.6172 -0.1676 0.0673 + 1620SOL OW 5102 1.103 0.992 1.522 0.0347 -0.7342 0.0679 + 1620SOL HW1 5103 1.013 0.969 1.545 -0.6152 1.5582 -0.0382 + 1620SOL HW2 5104 1.099 1.085 1.499 2.2300 -0.8785 -1.0418 + 1621SOL OW 5105 2.944 3.114 4.008 -0.2378 -0.1956 0.4296 + 1621SOL HW1 5106 2.901 3.036 3.972 1.6768 -1.5279 0.9756 + 1621SOL HW2 5107 2.970 3.164 3.931 -1.5464 -0.0304 0.0758 + 1622SOL OW 5108 2.387 0.820 3.404 0.9789 -0.5133 -0.1414 + 1622SOL HW1 5109 2.394 0.810 3.310 1.5046 -2.7812 0.1269 + 1622SOL HW2 5110 2.352 0.737 3.436 3.5958 -0.9099 1.9356 + 1623SOL OW 5111 3.050 1.164 2.078 -0.0835 0.0764 0.1830 + 1623SOL HW1 5112 2.981 1.132 2.019 0.3530 -0.1680 -0.2008 + 1623SOL HW2 5113 3.132 1.149 2.029 0.4066 -1.5354 1.4495 + 1624SOL OW 5114 1.672 1.052 2.500 0.0157 0.0809 0.0184 + 1624SOL HW1 5115 1.581 1.074 2.481 -0.6271 -1.7786 0.7963 + 1624SOL HW2 5116 1.670 0.959 2.525 2.0239 0.1709 0.6543 + 1625SOL OW 5117 1.995 0.959 3.384 -0.0737 0.7038 0.0743 + 1625SOL HW1 5118 2.054 0.885 3.398 1.1762 1.9357 1.6040 + 1625SOL HW2 5119 2.053 1.035 3.383 -1.5043 1.8137 0.2402 + 1626SOL OW 5120 3.234 1.194 0.410 0.0049 0.5392 -0.3807 + 1626SOL HW1 5121 3.309 1.247 0.381 0.3327 -0.3419 -1.1707 + 1626SOL HW2 5122 3.257 1.167 0.499 0.3836 0.7158 -0.4230 + 1627SOL OW 5123 1.708 4.555 2.438 -0.2486 -0.3427 0.2462 + 1627SOL HW1 5124 1.614 4.555 2.452 -0.1931 2.5035 0.9547 + 1627SOL HW2 5125 1.720 4.527 2.348 -1.9171 1.3231 -0.5112 + 1628SOL OW 5126 3.881 0.556 2.842 -0.1826 0.1998 -1.0112 + 1628SOL HW1 5127 3.911 0.494 2.909 1.3777 1.4741 -0.5155 + 1628SOL HW2 5128 3.788 0.570 2.864 0.3953 0.8916 1.1330 + 1629SOL OW 5129 2.066 1.708 3.916 -0.4741 -0.4633 -0.9325 + 1629SOL HW1 5130 2.115 1.692 3.996 0.5145 -0.9495 -1.6254 + 1629SOL HW2 5131 1.974 1.703 3.943 -0.1621 0.7681 0.4275 + 1630SOL OW 5132 2.544 0.401 2.912 0.2848 0.2163 0.5728 + 1630SOL HW1 5133 2.584 0.329 2.864 2.6808 0.4336 2.1680 + 1630SOL HW2 5134 2.557 0.477 2.856 0.1000 -0.1182 0.0736 + 1631SOL OW 5135 3.305 1.342 3.361 0.3593 -0.0445 0.0389 + 1631SOL HW1 5136 3.327 1.406 3.294 1.9557 0.8927 1.4144 + 1631SOL HW2 5137 3.228 1.379 3.405 -0.0512 -0.1568 -0.5730 + 1632SOL OW 5138 1.654 4.305 1.712 -0.8667 0.0382 -0.5111 + 1632SOL HW1 5139 1.581 4.269 1.763 -0.6310 -0.7212 -0.6951 + 1632SOL HW2 5140 1.668 4.392 1.748 -0.4683 -0.6254 0.9812 + 1633SOL OW 5141 2.447 1.654 2.293 0.1124 -0.2749 -0.3254 + 1633SOL HW1 5142 2.504 1.594 2.341 0.4379 0.1066 -0.2384 + 1633SOL HW2 5143 2.427 1.609 2.211 0.8169 -0.2506 -0.5069 + 1634SOL OW 5144 2.737 1.023 1.356 -0.8151 -0.3486 0.2035 + 1634SOL HW1 5145 2.700 0.970 1.427 -0.4532 -0.2613 0.4591 + 1634SOL HW2 5146 2.777 1.097 1.401 -0.3591 -0.4305 -0.0754 + 1635SOL OW 5147 4.250 0.606 2.255 -0.3493 0.4812 -0.1980 + 1635SOL HW1 5148 4.192 0.674 2.220 -2.7846 -0.8633 1.0872 + 1635SOL HW2 5149 4.298 0.649 2.326 -0.9752 1.2024 -0.2065 + 1636SOL OW 5150 4.373 2.375 3.318 -0.1982 -0.1372 0.1329 + 1636SOL HW1 5151 4.430 2.448 3.340 -0.8922 0.8167 -1.1780 + 1636SOL HW2 5152 4.301 2.381 3.382 -1.0095 1.2228 -0.8740 + 1637SOL OW 5153 2.762 2.028 2.957 0.6216 -0.1469 -0.5099 + 1637SOL HW1 5154 2.727 2.101 3.008 1.1761 0.6981 -1.3185 + 1637SOL HW2 5155 2.736 1.950 3.005 0.0947 0.5915 0.4125 + 1638SOL OW 5156 2.495 1.094 3.156 0.0465 0.2994 -0.3568 + 1638SOL HW1 5157 2.558 1.052 3.098 -0.0842 2.3244 -2.0337 + 1638SOL HW2 5158 2.544 1.110 3.237 0.2243 -2.5551 0.1464 + 1639SOL OW 5159 0.970 2.050 3.869 -0.3203 0.1989 0.3245 + 1639SOL HW1 5160 0.985 2.143 3.884 0.7939 0.1229 -0.2608 + 1639SOL HW2 5161 0.942 2.015 3.954 1.9247 0.5397 1.2378 + 1640SOL OW 5162 3.931 0.538 1.157 0.1597 0.1069 0.5073 + 1640SOL HW1 5163 3.851 0.568 1.200 0.3140 0.4073 0.5867 + 1640SOL HW2 5164 3.994 0.608 1.173 0.5439 -0.2940 0.7545 + 1641SOL OW 5165 3.756 1.960 2.498 -0.4722 0.2599 0.0336 + 1641SOL HW1 5166 3.770 1.923 2.411 -2.9075 0.6168 -0.5451 + 1641SOL HW2 5167 3.740 2.053 2.483 2.7705 1.0879 1.2351 + 1642SOL OW 5168 1.283 2.554 0.199 0.1867 0.0846 0.1050 + 1642SOL HW1 5169 1.371 2.519 0.211 -0.3631 -1.4617 -0.2592 + 1642SOL HW2 5170 1.268 2.610 0.275 0.6600 -1.3777 1.2837 + 1643SOL OW 5171 3.149 0.260 2.346 -0.4879 -0.1257 0.0432 + 1643SOL HW1 5172 3.090 0.192 2.378 0.5441 -0.9822 0.1628 + 1643SOL HW2 5173 3.234 0.239 2.386 0.3359 0.0045 -1.5956 + 1644SOL OW 5174 2.934 1.933 3.328 0.3447 -0.3685 0.0613 + 1644SOL HW1 5175 2.951 1.994 3.399 0.5800 -0.1347 -0.1938 + 1644SOL HW2 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4.316 0.641 -0.3519 -0.1541 -0.9501 + 1853SOL OW 5801 2.514 3.797 1.871 0.0392 0.2652 0.3143 + 1853SOL HW1 5802 2.577 3.725 1.861 -3.1021 -2.4747 -0.7776 + 1853SOL HW2 5803 2.493 3.823 1.781 -1.4953 0.0675 0.5937 + 1854SOL OW 5804 1.593 1.385 0.632 -0.0364 -0.0737 0.5512 + 1854SOL HW1 5805 1.546 1.416 0.710 -0.8180 1.8802 -0.6642 + 1854SOL HW2 5806 1.544 1.309 0.603 -1.2637 0.7169 0.4979 + 1855SOL OW 5807 2.822 2.507 2.601 -0.7006 0.4827 -0.1041 + 1855SOL HW1 5808 2.776 2.586 2.572 -2.5109 -1.0064 -1.4336 + 1855SOL HW2 5809 2.808 2.445 2.530 3.0340 -0.2000 -0.3646 + 1856SOL OW 5810 1.702 4.462 1.139 0.3175 0.1540 0.2384 + 1856SOL HW1 5811 1.794 4.460 1.164 0.2335 -1.4184 0.5179 + 1856SOL HW2 5812 1.701 4.501 1.052 1.2484 0.2145 0.2537 + 1857SOL OW 5813 3.012 3.237 1.433 0.2113 -0.6806 -0.2475 + 1857SOL HW1 5814 3.062 3.163 1.398 0.5239 -1.9858 2.7941 + 1857SOL HW2 5815 3.074 3.309 1.438 -0.1178 -0.1296 -3.3278 + 1858SOL OW 5816 3.651 3.453 4.217 -0.2743 0.2150 0.0921 + 1858SOL HW1 5817 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5834 2.239 2.642 1.080 -0.3667 0.1859 0.3980 + 1864SOL HW1 5835 2.312 2.602 1.034 -0.0801 -0.7413 1.6405 + 1864SOL HW2 5836 2.164 2.631 1.022 -0.1011 -1.3789 0.3425 + 1865SOL OW 5837 0.521 3.073 1.051 0.0711 0.4300 0.0497 + 1865SOL HW1 5838 0.457 3.134 1.014 0.7460 0.6629 -0.7387 + 1865SOL HW2 5839 0.468 3.004 1.092 -0.6726 0.3490 -1.0467 + 1866SOL OW 5840 3.996 3.038 4.372 -0.2483 0.2072 -0.0012 + 1866SOL HW1 5841 4.001 3.055 4.278 -0.9789 0.0677 -0.0710 + 1866SOL HW2 5842 4.087 3.030 4.400 0.0023 1.1154 -0.5315 + 1867SOL OW 5843 3.082 0.513 1.993 -0.6151 0.3989 0.5756 + 1867SOL HW1 5844 3.168 0.487 2.026 -0.7510 2.5006 2.6446 + 1867SOL HW2 5845 3.093 0.515 1.898 1.3957 -0.1065 0.7796 + 1868SOL OW 5846 1.351 1.195 3.655 0.1275 -0.2667 -0.4663 + 1868SOL HW1 5847 1.360 1.283 3.618 2.9797 -0.4352 -0.2628 + 1868SOL HW2 5848 1.311 1.144 3.585 -0.1303 0.8393 -1.1368 + 1869SOL OW 5849 1.289 2.492 1.172 0.2186 -0.4402 -0.5796 + 1869SOL HW1 5850 1.198 2.496 1.143 0.1797 1.7089 -0.1952 + 1869SOL HW2 5851 1.336 2.454 1.098 -0.3373 2.3942 -2.4507 + 1870SOL OW 5852 3.419 1.071 0.597 0.3090 -0.3163 -0.3652 + 1870SOL HW1 5853 3.399 1.067 0.690 -0.4528 0.1119 -0.5043 + 1870SOL HW2 5854 3.486 1.004 0.583 -0.2451 -1.0072 0.3190 + 1871SOL OW 5855 3.259 1.028 3.489 0.3738 0.0041 0.1528 + 1871SOL HW1 5856 3.210 0.958 3.447 0.9471 0.7475 -1.8074 + 1871SOL HW2 5857 3.192 1.086 3.526 -0.1076 -1.4196 1.6252 + 1872SOL OW 5858 4.329 1.496 0.864 0.3877 0.3529 -0.4840 + 1872SOL HW1 5859 4.337 1.570 0.925 0.3446 -0.9352 1.1275 + 1872SOL HW2 5860 4.370 1.423 0.910 -0.3273 -0.8278 -1.7024 + 1873SOL OW 5861 2.835 3.521 1.371 -0.4157 -0.0768 -0.2692 + 1873SOL HW1 5862 2.852 3.443 1.318 -0.3088 -1.0961 1.2437 + 1873SOL HW2 5863 2.746 3.507 1.405 -0.3274 0.3832 0.1446 + 1874SOL OW 5864 3.034 2.497 1.090 0.1750 -0.1164 -0.0258 + 1874SOL HW1 5865 2.946 2.500 1.127 0.4717 -0.3819 0.7264 + 1874SOL HW2 5866 3.088 2.464 1.162 0.7252 -0.8810 -0.7874 + 1875SOL OW 5867 3.396 2.332 1.442 -0.2525 -0.0233 0.0240 + 1875SOL HW1 5868 3.467 2.390 1.471 -1.3898 1.2135 0.3690 + 1875SOL HW2 5869 3.357 2.299 1.524 -0.4275 -0.2752 -0.1606 + 1876SOL OW 5870 2.666 3.772 3.990 0.5898 0.1768 0.0689 + 1876SOL HW1 5871 2.697 3.857 3.959 1.2524 -0.3566 -0.7421 + 1876SOL HW2 5872 2.677 3.775 4.085 1.7200 0.5463 -0.0738 + 1877SOL OW 5873 3.984 3.344 0.206 0.1880 0.0060 0.5491 + 1877SOL HW1 5874 3.917 3.293 0.161 0.6666 -0.3389 0.2180 + 1877SOL HW2 5875 3.948 3.432 0.211 -1.1763 -0.6022 2.2207 + 1878SOL OW 5876 3.520 1.595 3.808 -0.1029 0.6117 -0.3170 + 1878SOL HW1 5877 3.550 1.506 3.791 -1.8030 0.2824 -1.6761 + 1878SOL HW2 5878 3.549 1.646 3.732 0.0434 1.0276 0.0121 + 1879SOL OW 5879 0.024 2.336 1.032 0.8761 0.0401 0.2639 + 1879SOL HW1 5880 -0.066 2.304 1.044 0.9679 0.0707 1.0957 + 1879SOL HW2 5881 0.046 2.313 0.942 -0.2499 0.7335 -0.1987 + 1880SOL OW 5882 3.467 3.071 1.358 0.4547 -0.0830 0.9298 + 1880SOL HW1 5883 3.560 3.071 1.336 0.3894 1.8723 0.5437 + 1880SOL HW2 5884 3.456 3.148 1.416 -1.4250 1.4530 -1.3612 + 1881SOL OW 5885 4.355 4.090 1.095 0.8678 -0.0960 -0.0412 + 1881SOL HW1 5886 4.395 4.177 1.096 1.2866 -0.2575 -1.6417 + 1881SOL HW2 5887 4.317 4.082 1.007 0.7766 -1.4953 0.1129 + 1882SOL OW 5888 3.836 2.779 1.799 0.0504 -0.1999 0.2026 + 1882SOL HW1 5889 3.836 2.694 1.842 -1.0699 0.0382 0.6663 + 1882SOL HW2 5890 3.906 2.772 1.733 0.2023 -1.3461 0.4767 + 1883SOL OW 5891 3.488 4.048 0.185 0.5309 0.1867 -0.1780 + 1883SOL HW1 5892 3.530 4.055 0.271 1.9702 -0.2235 -0.8413 + 1883SOL HW2 5893 3.394 4.050 0.204 0.8382 -0.2597 1.4358 + 1884SOL OW 5894 4.466 3.367 4.140 0.6500 0.1991 -0.3127 + 1884SOL HW1 5895 4.513 3.442 4.177 1.7467 -1.8702 2.6906 + 1884SOL HW2 5896 4.529 3.326 4.081 -0.4166 2.3251 -3.0772 + 1885SOL OW 5897 3.322 3.019 0.412 0.3185 0.2998 0.1482 + 1885SOL HW1 5898 3.253 2.952 0.417 1.9523 -1.4086 0.1132 + 1885SOL HW2 5899 3.365 3.016 0.497 3.0230 -1.5748 -1.2342 + 1886SOL OW 5900 3.755 3.583 2.382 0.0738 -0.3522 -0.1077 + 1886SOL HW1 5901 3.679 3.586 2.325 0.1247 0.0399 -0.1515 + 1886SOL HW2 5902 3.830 3.579 2.322 0.1493 0.4758 -0.0727 + 1887SOL OW 5903 2.289 2.699 4.229 0.1779 -0.0520 -0.1477 + 1887SOL HW1 5904 2.374 2.744 4.238 0.1012 -0.1143 0.9130 + 1887SOL HW2 5905 2.228 2.769 4.205 0.8878 -0.3236 -2.9060 + 1888SOL OW 5906 2.880 2.773 0.607 -0.2431 0.4720 -0.2633 + 1888SOL HW1 5907 2.826 2.837 0.560 -1.1593 -0.0284 0.1058 + 1888SOL HW2 5908 2.850 2.779 0.697 -0.6915 -0.8668 -0.3264 + 1889SOL OW 5909 3.226 1.859 0.709 -0.1363 -0.0362 0.2297 + 1889SOL HW1 5910 3.315 1.873 0.741 -0.4407 1.7026 0.3707 + 1889SOL HW2 5911 3.179 1.939 0.734 -0.6336 0.9954 -3.6054 + 1890SOL OW 5912 2.979 4.059 1.640 -0.3149 0.2861 -0.0424 + 1890SOL HW1 5913 2.915 4.042 1.570 0.7844 -2.1425 -0.5368 + 1890SOL HW2 5914 2.930 4.045 1.721 -1.0617 0.9975 -0.3693 + 1891SOL OW 5915 2.462 3.233 1.048 0.6800 -0.1267 0.4589 + 1891SOL HW1 5916 2.494 3.144 1.035 1.1622 0.3879 -2.1984 + 1891SOL HW2 5917 2.425 3.258 0.964 -0.5734 1.7495 1.5297 + 1892SOL OW 5918 0.502 1.723 0.043 0.2582 0.1840 0.0090 + 1892SOL HW1 5919 0.563 1.769 -0.015 -0.5013 1.1731 -0.0224 + 1892SOL HW2 5920 0.464 1.654 -0.011 -0.8881 1.4726 -0.8650 + 1893SOL OW 5921 3.611 3.380 0.310 0.4205 -0.4620 -0.1425 + 1893SOL HW1 5922 3.601 3.452 0.247 -2.2542 -0.8009 -0.1552 + 1893SOL HW2 5923 3.611 3.301 0.256 1.2045 -0.5920 0.0437 + 1894SOL OW 5924 3.703 3.197 1.346 0.3659 0.0728 -0.6664 + 1894SOL HW1 5925 3.706 3.216 1.252 0.6520 -1.9190 -1.0815 + 1894SOL HW2 5926 3.678 3.280 1.387 0.1983 0.9420 -2.5045 + 1895SOL OW 5927 3.604 2.974 1.064 1.0291 0.0096 0.1060 + 1895SOL HW1 5928 3.593 3.063 1.098 0.0299 -0.3027 0.6200 + 1895SOL HW2 5929 3.660 2.984 0.988 0.6225 1.1296 -0.0475 + 1896SOL OW 5930 3.616 2.927 2.629 -0.7576 -0.2638 -0.5412 + 1896SOL HW1 5931 3.561 2.851 2.645 0.0504 -0.4722 1.4135 + 1896SOL HW2 5932 3.627 2.929 2.534 -1.2759 -2.2281 -0.6659 + 1897SOL OW 5933 1.742 3.020 0.968 0.3710 -0.3683 0.2971 + 1897SOL HW1 5934 1.783 2.950 1.019 -0.7693 -1.6869 -0.5472 + 1897SOL HW2 5935 1.811 3.085 0.956 1.2295 -0.9987 1.7483 + 1898SOL OW 5936 0.199 2.485 1.182 -0.0055 0.1320 0.5115 + 1898SOL HW1 5937 0.182 2.424 1.110 0.3382 1.9995 -1.1911 + 1898SOL HW2 5938 0.120 2.482 1.236 0.6147 -2.9596 1.3424 + 1899SOL OW 5939 3.182 2.458 0.571 0.3345 -0.2826 0.2790 + 1899SOL HW1 5940 3.183 2.477 0.665 -1.4544 1.9687 -0.1020 + 1899SOL HW2 5941 3.092 2.431 0.553 1.0116 -2.0224 -0.5547 + 1900SOL OW 5942 4.522 4.191 4.348 -0.4311 0.7762 -0.1647 + 1900SOL HW1 5943 4.573 4.252 4.295 2.0505 1.0977 2.5087 + 1900SOL HW2 5944 4.497 4.240 4.426 1.0469 -1.3713 1.7175 + 1901SOL OW 5945 3.653 2.339 4.375 0.3141 0.4005 0.0207 + 1901SOL HW1 5946 3.671 2.314 4.466 0.2273 -1.5120 -0.4577 + 1901SOL HW2 5947 3.577 2.397 4.381 -1.0688 -1.4508 1.0193 + 1902SOL OW 5948 2.140 2.743 1.327 0.2746 -0.0047 -0.1852 + 1902SOL HW1 5949 2.167 2.666 1.277 -0.2800 -0.9727 0.9655 + 1902SOL HW2 5950 2.218 2.769 1.376 -0.5659 -2.2957 2.5020 + 1903SOL OW 5951 2.346 2.518 4.428 0.0484 -0.3350 -0.1873 + 1903SOL HW1 5952 2.318 2.570 4.353 -1.8095 -0.2994 0.5007 + 1903SOL HW2 5953 2.386 2.581 4.487 -1.4745 0.2232 0.2908 + 1904SOL OW 5954 3.348 2.328 1.751 0.0759 0.3813 0.3827 + 1904SOL HW1 5955 3.311 2.240 1.752 -0.0651 0.4413 0.6912 + 1904SOL HW2 5956 3.353 2.353 1.843 0.6211 0.4861 0.3258 + 1905SOL OW 5957 3.116 2.488 1.671 0.2679 0.1117 0.1541 + 1905SOL HW1 5958 3.195 2.438 1.692 2.5473 4.1747 1.8123 + 1905SOL HW2 5959 3.050 2.455 1.733 1.5160 -1.2372 0.8072 + 1906SOL OW 5960 1.207 1.557 1.103 -0.7763 -0.7948 -0.5924 + 1906SOL HW1 5961 1.298 1.541 1.075 -0.4739 -0.2990 0.0930 + 1906SOL HW2 5962 1.200 1.653 1.105 -1.2503 -0.8358 -0.4296 + 1907SOL OW 5963 3.274 2.300 3.929 0.3998 0.1939 -0.0387 + 1907SOL HW1 5964 3.345 2.326 3.987 -0.8223 0.3981 1.4030 + 1907SOL HW2 5965 3.258 2.209 3.950 0.0004 0.2465 -0.1107 + 1908SOL OW 5966 4.493 1.785 4.294 0.3951 0.3188 -0.1683 + 1908SOL HW1 5967 4.413 1.813 4.338 0.3022 -1.0822 0.6033 + 1908SOL HW2 5968 4.463 1.731 4.220 0.6132 -0.4552 0.2960 + 1909SOL OW 5969 2.447 3.622 2.763 -0.3582 -1.0807 -0.5070 + 1909SOL HW1 5970 2.468 3.694 2.822 1.2717 -1.8513 -0.1262 + 1909SOL HW2 5971 2.431 3.547 2.820 -0.8241 -1.3376 -0.9584 + 1910SOL OW 5972 2.893 3.687 1.738 0.1291 -0.8147 -0.0926 + 1910SOL HW1 5973 2.804 3.656 1.757 -0.3295 0.9284 0.7078 + 1910SOL HW2 5974 2.928 3.714 1.822 1.1763 -0.8657 -0.5071 + 1911SOL OW 5975 1.901 2.619 1.382 -0.0174 -0.5636 -0.4328 + 1911SOL HW1 5976 1.870 2.608 1.472 0.7099 -1.2549 -0.2585 + 1911SOL HW2 5977 1.959 2.696 1.387 1.1476 -1.4489 -0.0020 + 1912SOL OW 5978 3.181 2.379 3.676 -0.0149 0.7452 -0.4796 + 1912SOL HW1 5979 3.215 2.359 3.763 1.2881 -0.1072 -1.1708 + 1912SOL HW2 5980 3.086 2.390 3.689 -0.1473 -1.5267 0.6982 + 1913SOL OW 5981 2.330 3.299 4.548 -0.0222 -0.0964 -0.0556 + 1913SOL HW1 5982 2.246 3.333 4.579 -0.7780 -0.7841 -1.3069 + 1913SOL HW2 5983 2.331 3.319 4.455 1.2898 0.0579 -0.0189 + 1914SOL OW 5984 3.903 3.318 0.494 0.1374 0.2463 -0.4251 + 1914SOL HW1 5985 3.895 3.411 0.514 1.3071 0.2846 -0.0635 + 1914SOL HW2 5986 3.915 3.314 0.400 -1.4770 0.3486 -0.6415 + 1915SOL OW 5987 1.632 1.774 0.881 0.2190 -0.2159 0.0055 + 1915SOL HW1 5988 1.683 1.845 0.919 -0.4601 0.3567 -0.1319 + 1915SOL HW2 5989 1.684 1.695 0.897 1.0291 0.3256 0.0608 + 1916SOL OW 5990 2.062 1.508 0.245 -0.0812 -1.1332 -0.6327 + 1916SOL HW1 5991 2.154 1.487 0.263 -0.3700 -1.1359 0.9741 + 1916SOL HW2 5992 2.062 1.602 0.227 -0.0864 -0.5392 2.1354 + 1917SOL OW 5993 3.142 3.026 1.312 -0.2285 -0.2013 -0.0701 + 1917SOL HW1 5994 3.152 3.020 1.217 2.9854 3.9005 -0.1164 + 1917SOL HW2 5995 3.195 2.954 1.346 -2.7272 -2.7298 -1.3252 + 1918SOL OW 5996 4.180 3.280 0.398 -0.3291 0.4615 -0.4781 + 1918SOL HW1 5997 4.179 3.365 0.441 -1.9601 0.8172 -1.1568 + 1918SOL HW2 5998 4.114 3.288 0.329 -1.2499 -1.6946 0.1230 + 1919SOL OW 5999 2.681 3.509 1.069 -0.0040 0.2269 -0.3017 + 1919SOL HW1 6000 2.601 3.479 1.024 -0.0546 2.1737 -1.5776 + 1919SOL HW2 6001 2.694 3.446 1.139 -0.5484 -2.2921 -2.3949 + 1920SOL OW 6002 3.068 0.297 1.050 0.1206 0.1125 -0.2420 + 1920SOL HW1 6003 3.081 0.382 1.008 -0.9083 0.2852 -0.2265 + 1920SOL HW2 6004 3.057 0.236 0.978 1.6574 -0.1628 -0.2736 + 1921SOL OW 6005 1.498 3.587 4.516 -0.6119 0.4576 0.5995 + 1921SOL HW1 6006 1.482 3.585 4.611 0.1358 0.9522 0.7358 + 1921SOL HW2 6007 1.583 3.545 4.505 -0.7063 0.3861 0.1458 + 1922SOL OW 6008 2.198 3.511 0.538 -0.2010 -0.4308 0.7881 + 1922SOL HW1 6009 2.290 3.506 0.564 1.1178 -0.6840 -3.4271 + 1922SOL HW2 6010 2.168 3.420 0.536 0.7632 -0.7550 -1.7208 + 1923SOL OW 6011 2.205 2.950 4.444 0.7635 0.4612 0.3152 + 1923SOL HW1 6012 2.298 2.972 4.448 0.1396 2.9039 2.4882 + 1923SOL HW2 6013 2.187 2.909 4.529 -0.4964 1.4860 0.5465 + 1924SOL OW 6014 2.126 2.216 1.275 0.6997 0.9617 0.3797 + 1924SOL HW1 6015 2.188 2.243 1.342 -0.2966 -2.1409 2.6605 + 1924SOL HW2 6016 2.140 2.122 1.264 -0.6967 0.9786 -2.1567 + 1925SOL OW 6017 2.548 2.627 0.656 0.2213 0.0284 -0.1975 + 1925SOL HW1 6018 2.477 2.681 0.691 1.8005 1.1455 1.3598 + 1925SOL HW2 6019 2.591 2.590 0.733 0.9895 -1.0917 -1.1381 + 1926SOL OW 6020 2.208 3.602 0.198 -0.2023 -0.2609 -0.1560 + 1926SOL HW1 6021 2.170 3.580 0.283 -1.5892 -0.7476 -0.8903 + 1926SOL HW2 6022 2.297 3.568 0.202 0.5471 1.7381 1.9598 + 1927SOL OW 6023 3.603 2.506 1.475 0.3025 0.3916 0.7614 + 1927SOL HW1 6024 3.689 2.549 1.472 0.7926 -0.6181 0.0348 + 1927SOL HW2 6025 3.609 2.446 1.549 0.9722 -1.1907 -0.5374 + 1928SOL OW 6026 2.692 3.431 0.778 -0.6622 0.2896 -0.3009 + 1928SOL HW1 6027 2.766 3.445 0.719 -0.1382 0.6692 0.4490 + 1928SOL HW2 6028 2.726 3.452 0.865 -0.8969 -2.0321 0.3835 + 1929SOL OW 6029 2.120 2.179 0.268 -0.0274 -0.2350 0.2761 + 1929SOL HW1 6030 2.207 2.140 0.253 0.9770 0.6447 3.5320 + 1929SOL HW2 6031 2.072 2.112 0.316 -0.2172 0.3476 0.9019 + 1930SOL OW 6032 3.654 3.835 0.535 -0.7184 0.7599 0.1508 + 1930SOL HW1 6033 3.590 3.896 0.498 -1.6596 -0.4716 -0.2914 + 1930SOL HW2 6034 3.722 3.829 0.468 -2.1328 -1.0178 -1.1557 + 1931SOL OW 6035 3.147 2.274 4.220 0.5469 -0.1156 -0.0267 + 1931SOL HW1 6036 3.155 2.343 4.285 -1.1639 0.6451 -0.6004 + 1931SOL HW2 6037 3.129 2.320 4.137 0.3893 -1.1778 -0.5969 + 1932SOL OW 6038 2.791 4.443 1.785 0.0701 0.1949 -0.1916 + 1932SOL HW1 6039 2.704 4.419 1.819 0.2842 0.9096 0.9012 + 1932SOL HW2 6040 2.852 4.399 1.843 0.4513 2.1979 0.9652 + 1933SOL OW 6041 3.806 3.168 1.615 -0.0879 -0.0447 0.1936 + 1933SOL HW1 6042 3.722 3.169 1.659 0.5108 1.1933 1.3439 + 1933SOL HW2 6043 3.785 3.145 1.524 -1.6798 0.3901 0.4350 + 1934SOL OW 6044 2.568 3.321 0.103 0.0702 -0.1112 0.4811 + 1934SOL HW1 6045 2.570 3.393 0.166 0.6745 0.3202 -0.0235 + 1934SOL HW2 6046 2.477 3.320 0.071 0.1533 0.6891 0.2007 + 1935SOL OW 6047 4.347 3.993 0.482 -0.3972 0.2157 -0.1207 + 1935SOL HW1 6048 4.290 3.969 0.555 0.0223 -2.1850 -0.5512 + 1935SOL HW2 6049 4.433 4.007 0.522 -0.4546 0.1652 0.0199 + 1936SOL OW 6050 3.886 4.324 4.332 0.3077 -0.3064 0.6937 + 1936SOL HW1 6051 3.943 4.332 4.256 -0.5205 -0.2971 0.0705 + 1936SOL HW2 6052 3.800 4.300 4.296 -0.8046 2.4401 1.3564 + 1937SOL OW 6053 2.046 2.792 0.743 0.8402 0.0134 0.1470 + 1937SOL HW1 6054 1.985 2.776 0.815 -1.8167 0.1203 -2.0440 + 1937SOL HW2 6055 2.089 2.707 0.729 -1.4709 -1.0590 -0.6960 + 1938SOL OW 6056 2.257 0.379 2.290 0.3525 -0.1089 -0.1612 + 1938SOL HW1 6057 2.348 0.364 2.318 0.5657 1.5140 0.0352 + 1938SOL HW2 6058 2.205 0.328 2.353 1.0193 0.5749 0.9696 + 1939SOL OW 6059 2.282 1.883 2.968 -0.6098 0.1986 -0.3510 + 1939SOL HW1 6060 2.186 1.882 2.975 -0.8171 2.3170 -2.2080 + 1939SOL HW2 6061 2.300 1.945 2.898 2.2075 0.8643 0.8859 + 1940SOL OW 6062 3.355 2.244 0.680 -0.3712 0.5947 -0.0473 + 1940SOL HW1 6063 3.339 2.269 0.589 -1.7653 -0.0863 -0.0016 + 1940SOL HW2 6064 3.450 2.254 0.691 0.1887 -1.5765 -2.2925 + 1941SOL OW 6065 4.050 3.321 0.908 0.1658 0.2366 -0.1809 + 1941SOL HW1 6066 4.065 3.359 0.994 1.5923 0.2557 -0.4249 + 1941SOL HW2 6067 4.041 3.227 0.924 -1.8363 0.4691 0.2373 + 1942SOL OW 6068 1.776 3.703 1.288 0.1547 -0.4968 -0.2212 + 1942SOL HW1 6069 1.799 3.641 1.218 0.1923 -0.5615 -0.1521 + 1942SOL HW2 6070 1.844 3.689 1.355 -0.5352 -1.2581 0.3397 + 1943SOL OW 6071 2.873 3.037 0.758 -0.3762 0.3845 -0.2172 + 1943SOL HW1 6072 2.907 2.952 0.730 -0.3061 0.1515 0.5636 + 1943SOL HW2 6073 2.797 3.052 0.703 0.3879 0.4300 -1.2766 + 1944SOL OW 6074 2.318 3.175 1.291 0.4665 0.3828 -0.6347 + 1944SOL HW1 6075 2.266 3.252 1.314 0.5732 0.3310 -0.2126 + 1944SOL HW2 6076 2.396 3.211 1.249 1.2920 0.5985 1.0472 + 1945SOL OW 6077 3.207 3.736 4.157 -0.6341 -0.7943 0.3002 + 1945SOL HW1 6078 3.246 3.761 4.074 0.6502 -0.6569 0.9380 + 1945SOL HW2 6079 3.153 3.812 4.182 -0.1318 -0.3792 0.1357 + 1946SOL OW 6080 3.078 4.329 2.253 -0.3802 0.2107 -0.2989 + 1946SOL HW1 6081 3.153 4.280 2.218 0.7651 1.1922 0.7431 + 1946SOL HW2 6082 3.069 4.297 2.343 -1.0964 0.2433 -0.3588 + 1947SOL OW 6083 4.443 2.783 1.263 -0.6072 -0.0135 -0.1437 + 1947SOL HW1 6084 4.360 2.824 1.287 1.1497 1.6563 3.5089 + 1947SOL HW2 6085 4.510 2.839 1.303 2.2474 -2.1357 -1.7354 + 1948SOL OW 6086 2.841 1.479 0.825 0.2441 0.0148 -0.1098 + 1948SOL HW1 6087 2.808 1.540 0.758 0.8472 0.6316 0.1477 + 1948SOL HW2 6088 2.922 1.520 0.856 -0.5148 0.1813 1.6546 + 1949SOL OW 6089 3.480 2.965 4.148 -0.1727 0.3427 0.2192 + 1949SOL HW1 6090 3.575 2.974 4.154 -0.1771 0.0622 0.7325 + 1949SOL HW2 6091 3.458 3.001 4.062 0.4598 -0.1641 -0.1578 + 1950SOL OW 6092 3.028 3.344 1.022 -0.0030 0.1973 0.1563 + 1950SOL HW1 6093 3.105 3.332 1.078 0.3746 -0.9209 -0.6014 + 1950SOL HW2 6094 2.992 3.256 1.010 -0.8191 0.5865 -0.3190 + 1951SOL OW 6095 3.067 2.435 4.467 0.2404 0.1130 -0.1855 + 1951SOL HW1 6096 2.983 2.478 4.483 0.1796 -0.6769 1.6211 + 1951SOL HW2 6097 3.047 2.341 4.468 0.5796 -0.0390 -2.9832 + 1952SOL OW 6098 3.590 3.462 1.424 0.2949 0.0226 -0.8413 + 1952SOL HW1 6099 3.506 3.450 1.470 1.5734 2.6027 2.2991 + 1952SOL HW2 6100 3.600 3.556 1.416 2.9753 -0.2629 -1.1042 + 1953SOL OW 6101 2.110 3.734 1.210 -0.2552 0.0954 0.3909 + 1953SOL HW1 6102 2.107 3.707 1.302 -0.2591 0.3695 0.4725 + 1953SOL HW2 6103 2.187 3.790 1.204 1.0898 -1.8070 -0.3041 + 1954SOL OW 6104 3.694 2.607 2.389 0.0465 -0.4239 0.3700 + 1954SOL HW1 6105 3.681 2.646 2.303 1.1826 0.7440 0.7148 + 1954SOL HW2 6106 3.784 2.573 2.386 -0.2765 -1.3245 0.7324 + 1955SOL OW 6107 3.704 3.476 1.693 0.4592 -0.4167 0.6766 + 1955SOL HW1 6108 3.737 3.430 1.616 2.2858 2.0304 -0.0591 + 1955SOL HW2 6109 3.637 3.418 1.729 0.2063 -1.9986 -2.2388 + 1956SOL OW 6110 3.119 1.327 4.410 -0.4062 0.3950 0.2010 + 1956SOL HW1 6111 3.052 1.342 4.343 0.3409 -1.0983 -0.9154 + 1956SOL HW2 6112 3.180 1.266 4.369 -0.6052 -1.5666 2.6897 + 1957SOL OW 6113 1.874 2.703 4.440 -0.2197 -0.2071 -0.0102 + 1957SOL HW1 6114 1.925 2.653 4.377 1.1549 0.4842 0.5261 + 1957SOL HW2 6115 1.860 2.642 4.513 1.0953 0.0547 0.4658 + 1958SOL OW 6116 2.997 3.441 1.784 -0.3524 0.2899 0.5714 + 1958SOL HW1 6117 2.955 3.524 1.763 -1.1406 -0.2835 -0.1978 + 1958SOL HW2 6118 2.985 3.388 1.705 0.0890 -0.5755 1.0751 + 1959SOL OW 6119 2.063 3.356 0.047 0.0956 0.4681 0.0026 + 1959SOL HW1 6120 2.057 3.441 0.091 0.8046 0.6609 -0.2769 + 1959SOL HW2 6121 1.975 3.320 0.055 0.0514 0.7801 1.0194 + 1960SOL OW 6122 2.751 3.253 1.305 0.7006 0.1644 -0.7139 + 1960SOL HW1 6123 2.829 3.227 1.354 2.3237 0.9540 -2.7640 + 1960SOL HW2 6124 2.733 3.179 1.247 1.2929 0.8369 -1.7929 + 1961SOL OW 6125 2.729 2.310 1.485 -0.0536 0.3689 0.2180 + 1961SOL HW1 6126 2.702 2.221 1.466 0.9037 -0.5164 2.8578 + 1961SOL HW2 6127 2.797 2.301 1.551 0.1232 3.0519 0.4531 + 1962SOL OW 6128 0.511 2.490 0.279 -0.5301 -0.4326 -0.1142 + 1962SOL HW1 6129 0.548 2.578 0.270 -1.6772 -0.1315 -2.2379 + 1962SOL HW2 6130 0.537 2.445 0.198 0.9097 -2.3997 1.3914 + 1963SOL OW 6131 2.515 3.440 1.540 0.1180 -0.3927 -0.1558 + 1963SOL HW1 6132 2.481 3.458 1.628 -1.0883 -2.7003 -0.1198 + 1963SOL HW2 6133 2.489 3.516 1.488 -0.1594 0.4548 1.2057 + 1964SOL OW 6134 2.750 2.988 0.515 0.4088 -0.1167 -0.3192 + 1964SOL HW1 6135 2.796 3.062 0.475 0.0836 0.2597 -0.0057 + 1964SOL HW2 6136 2.682 2.965 0.452 -1.3092 1.6869 0.8279 + 1965SOL OW 6137 2.880 3.159 1.656 -0.0129 -0.0746 -0.2027 + 1965SOL HW1 6138 2.950 3.178 1.594 -0.0402 -0.8757 -0.4802 + 1965SOL HW2 6139 2.923 3.162 1.742 0.1899 0.2478 -0.3155 + 1966SOL OW 6140 2.362 3.506 1.127 -0.1273 -0.2130 0.4520 + 1966SOL HW1 6141 2.304 3.490 1.201 -0.0386 1.1422 0.8354 + 1966SOL HW2 6142 2.386 3.419 1.095 -1.5621 -0.7880 0.9181 + 1967SOL OW 6143 3.577 3.208 1.745 -0.0408 -0.0148 0.1962 + 1967SOL HW1 6144 3.492 3.210 1.701 0.4943 1.2745 -0.7972 + 1967SOL HW2 6145 3.555 3.196 1.838 -1.3559 1.3343 0.0769 + 1968SOL OW 6146 3.524 0.682 1.201 0.0229 0.3683 -0.6291 + 1968SOL HW1 6147 3.465 0.611 1.179 0.3213 0.0646 -0.4649 + 1968SOL HW2 6148 3.558 0.713 1.117 -0.1152 0.3196 -0.7017 + 1969SOL OW 6149 2.666 3.592 1.844 -0.6590 -0.6602 0.5298 + 1969SOL HW1 6150 2.682 3.557 1.932 -3.4172 -1.2911 0.8306 + 1969SOL HW2 6151 2.579 3.559 1.821 -0.9190 1.3523 -1.5106 + 1970SOL OW 6152 2.483 2.962 0.741 -0.4142 0.3589 -0.0090 + 1970SOL HW1 6153 2.408 2.993 0.691 -1.4168 0.8571 1.7680 + 1970SOL HW2 6154 2.559 2.996 0.693 -1.2839 -0.3437 -1.9452 + 1971SOL OW 6155 3.925 2.794 0.950 -0.0851 -0.3857 0.4247 + 1971SOL HW1 6156 3.848 2.741 0.932 -0.8209 0.7465 0.1814 + 1971SOL HW2 6157 3.993 2.758 0.892 -1.0454 0.0287 -0.9830 + 1972SOL OW 6158 3.142 2.062 3.787 -0.4534 -0.0274 -0.5687 + 1972SOL HW1 6159 3.186 2.037 3.869 0.5359 -0.1338 -1.1346 + 1972SOL HW2 6160 3.169 1.995 3.724 -0.8827 0.2969 -1.1009 + 1973SOL OW 6161 3.954 3.080 1.005 0.1345 0.6098 0.4503 + 1973SOL HW1 6162 3.894 3.060 0.933 1.1662 -0.1560 -0.2201 + 1973SOL HW2 6163 4.009 3.002 1.012 0.8887 1.2051 1.2147 + 1974SOL OW 6164 3.931 1.398 1.045 -0.0809 0.2045 0.6807 + 1974SOL HW1 6165 3.908 1.342 1.118 -0.0464 0.0023 0.5382 + 1974SOL HW2 6166 3.980 1.340 0.985 -1.6317 -0.0866 -0.3313 + 1975SOL OW 6167 3.688 1.787 0.792 -0.0875 -1.2247 0.1634 + 1975SOL HW1 6168 3.734 1.841 0.728 -0.7229 1.0186 1.5302 + 1975SOL HW2 6169 3.729 1.809 0.876 -1.2905 -1.8111 0.9218 + 1976SOL OW 6170 2.156 4.506 4.102 -0.0256 -0.6197 0.2360 + 1976SOL HW1 6171 2.189 4.594 4.121 1.3974 -0.8179 -1.2849 + 1976SOL HW2 6172 2.231 4.458 4.068 -0.9790 -2.2064 0.3076 + 1977SOL OW 6173 3.152 4.269 1.201 -0.2749 -0.7615 -0.3594 + 1977SOL HW1 6174 3.144 4.282 1.296 -0.4698 0.3981 -0.5316 + 1977SOL HW2 6175 3.181 4.354 1.168 1.8312 -1.7254 -1.0915 + 1978SOL OW 6176 1.820 3.786 2.052 0.4604 -0.1400 0.3737 + 1978SOL HW1 6177 1.831 3.710 1.995 0.2572 0.7536 -0.8690 + 1978SOL HW2 6178 1.732 3.776 2.088 0.0867 -0.0235 -0.4966 + 1979SOL OW 6179 3.602 2.424 3.653 0.2364 0.0720 0.3066 + 1979SOL HW1 6180 3.565 2.336 3.658 1.3291 -0.4695 -1.0453 + 1979SOL HW2 6181 3.550 2.475 3.715 -1.9067 -0.9707 -0.6010 + 1980SOL OW 6182 4.266 3.638 0.695 -0.0292 -0.5342 0.2733 + 1980SOL HW1 6183 4.332 3.701 0.724 1.2621 -3.2161 3.5221 + 1980SOL HW2 6184 4.195 3.646 0.759 -0.2118 -1.7722 0.2472 + 1981SOL OW 6185 2.282 3.272 0.803 -0.1050 0.2099 0.2150 + 1981SOL HW1 6186 2.249 3.182 0.801 0.3809 0.0176 0.8324 + 1981SOL HW2 6187 2.208 3.324 0.835 -0.5086 0.0923 -0.4991 + 1982SOL OW 6188 2.010 3.040 0.389 -0.0622 -0.0368 0.2204 + 1982SOL HW1 6189 2.038 3.111 0.331 1.2283 -0.3556 0.4188 + 1982SOL HW2 6190 1.928 3.008 0.352 1.1008 -0.7256 -1.8680 + 1983SOL OW 6191 2.169 3.396 1.304 0.4385 0.1225 0.1204 + 1983SOL HW1 6192 2.170 3.478 1.353 1.3181 0.0156 0.2916 + 1983SOL HW2 6193 2.077 3.381 1.283 0.5174 2.4715 -2.1464 + 1984SOL OW 6194 4.022 2.404 0.606 0.3716 0.2263 -0.5106 + 1984SOL HW1 6195 4.036 2.488 0.650 -1.3351 0.9781 -1.3435 + 1984SOL HW2 6196 3.927 2.394 0.603 0.5241 -0.9436 -1.8814 + 1985SOL OW 6197 1.055 0.233 1.122 0.1372 0.3538 -0.0534 + 1985SOL HW1 6198 1.074 0.227 1.028 -0.2432 2.7009 -0.3199 + 1985SOL HW2 6199 1.141 0.230 1.164 0.1689 -3.4606 -0.2408 + 1986SOL OW 6200 3.705 2.647 1.000 0.0090 -0.0289 0.2560 + 1986SOL HW1 6201 3.693 2.600 1.082 0.0359 1.5113 1.1450 + 1986SOL HW2 6202 3.616 2.664 0.969 -0.0640 2.0466 1.5100 + 1987SOL OW 6203 2.196 2.840 0.490 -0.8665 -0.3170 0.2949 + 1987SOL HW1 6204 2.166 2.828 0.580 -1.2223 0.1613 0.2385 + 1987SOL HW2 6205 2.155 2.921 0.461 0.6697 0.4717 0.2896 + 1988SOL OW 6206 3.214 3.434 1.410 -0.0149 0.0103 -0.4558 + 1988SOL HW1 6207 3.249 3.382 1.338 2.5200 -0.5644 1.1463 + 1988SOL HW2 6208 3.199 3.521 1.371 2.6460 0.1031 -1.3907 + 1989SOL OW 6209 3.149 2.727 1.250 0.6417 0.0970 0.7038 + 1989SOL HW1 6210 3.126 2.695 1.162 -0.6050 -0.2553 1.1435 + 1989SOL HW2 6211 3.243 2.741 1.246 0.7085 -0.5621 -0.4923 + 1990SOL OW 6212 3.383 1.523 0.593 0.1633 0.2844 0.1905 + 1990SOL HW1 6213 3.321 1.596 0.581 -0.5134 0.0544 2.0997 + 1990SOL HW2 6214 3.385 1.510 0.688 0.5004 -2.0059 -0.1181 + 1991SOL OW 6215 1.864 4.258 0.907 -0.2892 0.3090 0.0782 + 1991SOL HW1 6216 1.941 4.274 0.851 -0.7618 -0.5812 -0.8551 + 1991SOL HW2 6217 1.825 4.178 0.871 -2.3884 1.4479 -0.2543 + 1992SOL OW 6218 3.358 3.476 0.180 0.5954 0.2593 0.0586 + 1992SOL HW1 6219 3.366 3.400 0.122 1.3490 -0.5869 1.2347 + 1992SOL HW2 6220 3.351 3.438 0.268 -0.7104 1.5138 0.5094 + 1993SOL OW 6221 3.662 2.228 3.982 -0.6571 0.4595 0.6566 + 1993SOL HW1 6222 3.643 2.194 3.894 1.1235 1.1161 -0.0242 + 1993SOL HW2 6223 3.586 2.280 4.005 -1.5816 -0.5486 -0.0756 + 1994SOL OW 6224 3.187 1.919 3.536 -0.2620 -0.7725 0.6706 + 1994SOL HW1 6225 3.270 1.954 3.504 -0.7446 -1.0726 -0.9365 + 1994SOL HW2 6226 3.183 1.830 3.501 -1.3117 -0.7147 0.6408 + 1995SOL OW 6227 0.272 1.117 1.241 -0.6437 -0.2436 -0.3405 + 1995SOL HW1 6228 0.241 1.026 1.243 -0.4632 -0.3134 -0.6651 + 1995SOL HW2 6229 0.269 1.146 1.332 -0.0012 -0.8120 -0.1376 + 1996SOL OW 6230 2.144 2.838 0.129 0.1229 -0.6586 -0.4939 + 1996SOL HW1 6231 2.179 2.749 0.140 0.8699 -0.5140 -1.6655 + 1996SOL HW2 6232 2.197 2.892 0.187 1.7221 -0.4713 -2.1180 + 1997SOL OW 6233 2.379 3.146 0.513 -0.2377 0.0736 -0.0330 + 1997SOL HW1 6234 2.466 3.181 0.498 -0.9506 0.8051 -2.8634 + 1997SOL HW2 6235 2.331 3.218 0.554 -0.2778 0.6604 -1.0956 + 1998SOL OW 6236 2.844 3.433 2.672 -0.5838 0.1035 -0.4693 + 1998SOL HW1 6237 2.785 3.373 2.626 1.3716 -0.3045 -2.4883 + 1998SOL HW2 6238 2.928 3.423 2.628 0.3629 2.6302 0.6866 + 1999SOL OW 6239 3.994 4.364 2.039 0.0640 0.5714 0.0043 + 1999SOL HW1 6240 4.018 4.315 2.118 2.4378 2.2595 0.3836 + 1999SOL HW2 6241 3.922 4.420 2.066 -1.1478 -1.0367 0.1612 + 2000SOL OW 6242 3.406 2.647 3.127 0.2987 0.4171 -0.2707 + 2000SOL HW1 6243 3.338 2.605 3.075 0.6150 -0.4845 0.0359 + 2000SOL HW2 6244 3.473 2.672 3.063 0.4168 -0.1552 -0.3685 + 2001SOL OW 6245 2.023 2.883 2.556 0.2550 -0.2359 0.2651 + 2001SOL HW1 6246 2.115 2.879 2.532 -0.0972 0.2123 -1.2140 + 2001SOL HW2 6247 1.991 2.964 2.517 -0.4451 0.3308 1.9634 + 2002SOL OW 6248 3.438 2.695 3.859 0.0797 0.1837 0.1271 + 2002SOL HW1 6249 3.363 2.737 3.900 -1.2835 -0.5840 -1.5521 + 2002SOL HW2 6250 3.405 2.660 3.776 2.0105 -1.1487 -0.1238 + 2003SOL OW 6251 3.110 2.669 4.133 -0.0268 0.8234 0.2927 + 2003SOL HW1 6252 3.103 2.737 4.200 -0.2691 -0.0611 1.1741 + 2003SOL HW2 6253 3.151 2.713 4.058 -0.5785 2.0483 0.6927 + 2004SOL OW 6254 1.525 2.637 3.153 0.0753 0.5662 -0.0752 + 2004SOL HW1 6255 1.519 2.719 3.105 0.7625 -0.0138 -1.1875 + 2004SOL HW2 6256 1.516 2.662 3.245 -2.4862 1.5525 -0.5611 + 2005SOL OW 6257 3.079 3.396 2.326 -0.4373 0.4195 -0.7935 + 2005SOL HW1 6258 3.089 3.477 2.276 -0.2683 -0.8985 -2.9581 + 2005SOL HW2 6259 3.004 3.352 2.287 1.5125 -2.0572 -1.9330 + 2006SOL OW 6260 1.481 2.113 3.979 -0.3215 0.1999 -0.5381 + 2006SOL HW1 6261 1.411 2.177 3.962 1.6289 2.3866 -0.6747 + 2006SOL HW2 6262 1.557 2.167 3.999 1.6504 -2.1246 -1.6172 + 2007SOL OW 6263 2.868 2.854 2.799 0.0514 -0.1603 0.1998 + 2007SOL HW1 6264 2.928 2.784 2.774 -0.3913 -0.5181 0.1289 + 2007SOL HW2 6265 2.852 2.840 2.892 -0.2023 -0.2835 0.1394 + 2008SOL OW 6266 1.038 3.993 1.671 -0.1678 0.0521 0.5339 + 2008SOL HW1 6267 0.944 3.988 1.657 0.2237 0.0737 -2.4105 + 2008SOL HW2 6268 1.061 4.084 1.653 0.4654 -0.0243 0.9161 + 2009SOL OW 6269 3.786 3.027 3.600 -0.4591 0.3165 0.4859 + 2009SOL HW1 6270 3.745 2.964 3.659 -1.4423 0.0699 -0.4391 + 2009SOL HW2 6271 3.788 2.982 3.515 -4.7538 2.9079 -1.1391 + 2010SOL OW 6272 1.419 4.178 3.003 -0.1907 -0.3910 -0.1156 + 2010SOL HW1 6273 1.384 4.132 2.928 -2.5495 0.0826 0.6573 + 2010SOL HW2 6274 1.441 4.109 3.066 1.4354 -0.7609 -1.0625 + 2011SOL OW 6275 2.092 3.174 4.128 0.6480 -0.6773 0.2768 + 2011SOL HW1 6276 2.043 3.168 4.210 1.2146 -0.9196 0.6021 + 2011SOL HW2 6277 2.149 3.097 4.128 0.2813 -0.9539 -0.5919 + 2012SOL OW 6278 2.216 3.000 1.083 -0.0172 -0.2294 0.0758 + 2012SOL HW1 6279 2.267 3.074 1.114 -1.1855 0.8996 -0.6321 + 2012SOL HW2 6280 2.151 2.985 1.152 -0.6168 0.2644 -0.3732 + 2013SOL OW 6281 3.154 2.167 2.760 -0.7663 0.0516 -0.6407 + 2013SOL HW1 6282 3.092 2.129 2.823 -0.9991 -2.4355 -2.2958 + 2013SOL HW2 6283 3.098 2.215 2.698 -0.7976 0.0840 -0.5872 + 2014SOL OW 6284 3.778 3.432 3.271 0.0641 -0.1175 -0.5843 + 2014SOL HW1 6285 3.771 3.383 3.353 -0.4943 2.2349 0.8376 + 2014SOL HW2 6286 3.699 3.410 3.222 -0.0945 -0.7600 -0.0431 + 2015SOL OW 6287 4.030 2.379 3.755 0.1070 -0.1090 -0.2534 + 2015SOL HW1 6288 3.974 2.345 3.685 -1.0391 0.0298 0.5816 + 2015SOL HW2 6289 4.070 2.302 3.794 -1.8432 -0.4744 1.0968 + 2016SOL OW 6290 3.240 1.453 2.637 -0.2570 -0.2600 0.1790 + 2016SOL HW1 6291 3.187 1.435 2.560 -1.0182 -0.6772 0.7939 + 2016SOL HW2 6292 3.204 1.534 2.672 -0.0433 -0.1781 0.2069 + 2017SOL OW 6293 3.239 3.146 2.938 -0.0197 -0.4170 0.6284 + 2017SOL HW1 6294 3.253 3.056 2.969 -1.0021 -0.6999 0.2778 + 2017SOL HW2 6295 3.144 3.152 2.925 -0.0375 0.8593 1.2182 + 2018SOL OW 6296 1.654 3.180 2.988 0.2862 -0.2028 -0.6839 + 2018SOL HW1 6297 1.606 3.257 2.957 -1.5526 -0.2099 1.9464 + 2018SOL HW2 6298 1.728 3.216 3.037 -0.1194 -0.1029 -0.1383 + 2019SOL OW 6299 3.181 3.147 2.254 0.0580 0.4328 0.9907 + 2019SOL HW1 6300 3.269 3.147 2.292 0.8689 -0.0580 -0.8143 + 2019SOL HW2 6301 3.158 3.240 2.249 -0.0300 0.5104 2.5634 + 2020SOL OW 6302 2.171 4.288 0.082 0.0056 0.6708 0.0531 + 2020SOL HW1 6303 2.081 4.270 0.055 -0.2659 0.7300 0.8809 + 2020SOL HW2 6304 2.190 4.374 0.045 0.2890 -0.0515 -1.4812 + 2021SOL OW 6305 0.108 2.567 1.712 0.6957 0.4157 0.1893 + 2021SOL HW1 6306 0.133 2.510 1.640 3.0455 0.4967 0.9223 + 2021SOL HW2 6307 0.118 2.656 1.678 0.6918 0.4390 0.2477 + 2022SOL OW 6308 3.776 3.730 3.435 0.5835 -0.2452 -0.0091 + 2022SOL HW1 6309 3.705 3.767 3.382 1.2220 -0.5380 -1.0813 + 2022SOL HW2 6310 3.856 3.757 3.389 1.1169 -1.2478 0.3320 + 2023SOL OW 6311 2.825 2.084 2.662 0.2240 0.3994 0.1676 + 2023SOL HW1 6312 2.899 2.026 2.640 0.4560 1.1875 -1.1469 + 2023SOL HW2 6313 2.767 2.029 2.714 1.4657 -0.4037 0.7422 + 2024SOL OW 6314 3.815 3.465 3.863 0.0380 -0.5703 -0.2567 + 2024SOL HW1 6315 3.872 3.400 3.904 -1.5460 -0.4979 2.2015 + 2024SOL HW2 6316 3.867 3.502 3.792 2.2485 -2.0098 0.5607 + 2025SOL OW 6317 2.985 4.164 2.622 0.1224 0.2256 -0.0462 + 2025SOL HW1 6318 3.020 4.253 2.616 -1.4324 1.2375 3.9437 + 2025SOL HW2 6319 2.893 4.173 2.594 -0.3468 0.1449 1.4272 + 2026SOL OW 6320 3.489 2.924 3.003 -0.0374 0.0010 -0.1064 + 2026SOL HW1 6321 3.411 2.902 2.952 -0.1790 -1.7495 0.8344 + 2026SOL HW2 6322 3.548 2.850 2.989 0.4465 0.1276 1.2370 + 2027SOL OW 6323 2.607 2.575 3.883 -0.4443 0.2219 -0.1129 + 2027SOL HW1 6324 2.557 2.645 3.926 -0.2063 1.2071 -1.3982 + 2027SOL HW2 6325 2.603 2.501 3.944 -1.2777 1.1366 0.9599 + 2028SOL OW 6326 2.922 2.081 3.563 -0.2074 0.0066 -0.4019 + 2028SOL HW1 6327 2.886 2.151 3.617 0.8241 0.4869 -0.3274 + 2028SOL HW2 6328 3.017 2.092 3.570 -0.0594 0.0970 -2.3414 + 2029SOL OW 6329 1.738 4.269 2.894 -0.0891 0.5328 0.1461 + 2029SOL HW1 6330 1.730 4.314 2.977 -1.2470 0.0911 0.2798 + 2029SOL HW2 6331 1.756 4.338 2.830 -2.6552 1.2993 0.2189 + 2030SOL OW 6332 1.763 3.619 3.958 -0.5856 0.6646 0.4259 + 2030SOL HW1 6333 1.743 3.616 3.864 -0.7125 0.2405 0.4658 + 2030SOL HW2 6334 1.677 3.626 4.000 -0.7103 -1.7778 0.6253 + 2031SOL OW 6335 4.253 1.839 4.403 0.0352 -0.9633 0.1687 + 2031SOL HW1 6336 4.233 1.745 4.403 -1.6531 -0.6306 1.4323 + 2031SOL HW2 6337 4.171 1.881 4.377 0.0261 0.2916 2.1318 + 2032SOL OW 6338 3.618 3.220 2.504 0.8327 -0.5038 0.3631 + 2032SOL HW1 6339 3.634 3.295 2.561 1.4551 -1.0843 0.9627 + 2032SOL HW2 6340 3.702 3.204 2.461 0.0662 0.6970 -1.6775 + 2033SOL OW 6341 3.940 2.925 2.968 -0.5374 -0.2772 -0.0623 + 2033SOL HW1 6342 3.939 2.965 2.881 -2.3866 -1.0864 -0.4295 + 2033SOL HW2 6343 3.869 2.967 3.015 0.4356 0.1239 1.0565 + 2034SOL OW 6344 4.074 4.018 3.510 0.5973 -0.5988 -0.3320 + 2034SOL HW1 6345 4.168 4.022 3.525 0.5314 -0.7463 0.1195 + 2034SOL HW2 6346 4.063 3.951 3.443 0.7862 -0.7951 -0.1646 + 2035SOL OW 6347 4.154 2.495 2.923 0.2878 -0.0343 0.0717 + 2035SOL HW1 6348 4.087 2.453 2.977 -0.6996 0.3638 -0.8081 + 2035SOL HW2 6349 4.232 2.441 2.934 -0.5110 -1.1772 0.2127 + 2036SOL OW 6350 2.701 3.273 3.343 0.2579 -0.0895 -0.2923 + 2036SOL HW1 6351 2.703 3.364 3.371 -1.0693 0.2057 -1.1224 + 2036SOL HW2 6352 2.790 3.241 3.358 0.4505 1.0322 0.9994 + 2037SOL OW 6353 3.604 2.487 3.370 -0.2146 0.1759 -0.0724 + 2037SOL HW1 6354 3.571 2.577 3.363 -0.7918 0.0439 0.8551 + 2037SOL HW2 6355 3.601 2.468 3.464 1.4150 -0.2541 -0.0967 + 2038SOL OW 6356 2.978 2.920 0.256 -1.0170 0.6124 0.3722 + 2038SOL HW1 6357 2.890 2.948 0.228 -1.9005 -1.2459 1.2142 + 2038SOL HW2 6358 3.033 2.996 0.238 -2.4797 1.2577 -1.6666 + 2039SOL OW 6359 3.354 3.261 1.582 0.4215 0.1716 0.7384 + 2039SOL HW1 6360 3.314 3.334 1.535 0.8698 0.2031 0.4115 + 2039SOL HW2 6361 3.285 3.194 1.584 0.3702 0.2093 0.1406 + 2040SOL OW 6362 1.920 2.181 3.352 -0.2661 0.0080 -0.1663 + 2040SOL HW1 6363 2.014 2.196 3.340 -0.4125 0.8185 -0.3152 + 2040SOL HW2 6364 1.900 2.217 3.438 -0.5312 0.2621 -0.3318 + 2041SOL OW 6365 3.368 2.845 1.477 0.1727 0.0869 0.3171 + 2041SOL HW1 6366 3.413 2.903 1.415 0.0425 1.4472 1.4688 + 2041SOL HW2 6367 3.437 2.815 1.536 0.2108 -0.8278 -0.1805 + 2042SOL OW 6368 2.682 4.570 1.509 0.0699 0.4728 -0.5834 + 2042SOL HW1 6369 2.730 4.568 1.592 0.6614 0.0352 -0.9377 + 2042SOL HW2 6370 2.667 4.663 1.492 0.3642 0.5866 -0.2273 + 2043SOL OW 6371 2.168 3.680 2.657 0.0846 0.1833 0.3212 + 2043SOL HW1 6372 2.135 3.729 2.733 2.1529 3.1703 -0.6462 + 2043SOL HW2 6373 2.256 3.653 2.682 -0.1642 -1.0839 -0.0877 + 2044SOL OW 6374 3.357 4.071 2.639 0.0810 0.0602 0.1993 + 2044SOL HW1 6375 3.306 4.015 2.697 0.2678 -0.5015 -0.1762 + 2044SOL HW2 6376 3.427 4.015 2.607 0.0670 0.4126 -0.4530 + 2045SOL OW 6377 2.843 0.723 3.592 0.0820 0.5716 -0.3863 + 2045SOL HW1 6378 2.932 0.738 3.562 -0.6915 2.2953 -1.9299 + 2045SOL HW2 6379 2.789 0.733 3.513 -1.5243 -0.0182 0.5982 + 2046SOL OW 6380 2.844 2.320 2.809 0.2194 -0.0261 0.1856 + 2046SOL HW1 6381 2.873 2.363 2.728 1.7722 -0.6495 0.3767 + 2046SOL HW2 6382 2.806 2.237 2.780 0.6227 -0.1750 0.0791 + 2047SOL OW 6383 2.801 0.109 3.242 -0.1285 -0.0634 -0.2020 + 2047SOL HW1 6384 2.836 0.195 3.265 -0.2376 0.0110 -0.3105 + 2047SOL HW2 6385 2.751 0.082 3.319 1.5305 -0.9098 0.5934 + 2048SOL OW 6386 3.619 2.600 4.034 -0.4173 -0.4842 -0.0466 + 2048SOL HW1 6387 3.552 2.626 3.971 -0.1854 0.8464 0.2424 + 2048SOL HW2 6388 3.693 2.657 4.014 -0.2976 -0.1378 1.3435 + 2049SOL OW 6389 1.646 3.779 1.774 -0.1473 0.1435 0.0547 + 2049SOL HW1 6390 1.719 3.785 1.712 -0.0582 0.3757 0.1804 + 2049SOL HW2 6391 1.575 3.828 1.732 -0.9296 -1.8584 -1.0430 + 2050SOL OW 6392 3.273 3.550 2.156 0.2678 0.5435 0.1088 + 2050SOL HW1 6393 3.234 3.481 2.101 0.4141 0.5541 -0.0067 + 2050SOL HW2 6394 3.207 3.619 2.157 -0.8462 -0.4997 2.0297 + 2051SOL OW 6395 3.232 4.103 4.415 -0.5514 -0.1470 -0.0015 + 2051SOL HW1 6396 3.160 4.151 4.455 0.1160 0.2165 0.7734 + 2051SOL HW2 6397 3.218 4.012 4.442 -1.6159 -0.3419 -1.1825 + 2052SOL OW 6398 2.584 3.586 2.520 0.0378 0.0303 0.3851 + 2052SOL HW1 6399 2.553 3.596 2.610 -0.9215 0.0729 0.0572 + 2052SOL HW2 6400 2.517 3.629 2.467 1.1113 0.8906 -0.2755 + 2053SOL OW 6401 2.795 3.212 2.464 1.0448 0.3269 0.4404 + 2053SOL HW1 6402 2.869 3.173 2.417 1.5408 1.6803 0.0564 + 2053SOL HW2 6403 2.758 3.140 2.515 2.6741 -0.3641 0.6955 + 2054SOL OW 6404 1.813 3.792 2.748 -0.9665 0.3612 0.4416 + 2054SOL HW1 6405 1.812 3.815 2.655 1.3941 -0.3541 0.1960 + 2054SOL HW2 6406 1.779 3.703 2.751 1.1698 -0.5073 -0.0597 + 2055SOL OW 6407 1.782 1.643 3.145 0.0201 -0.2013 0.0077 + 2055SOL HW1 6408 1.873 1.669 3.159 0.3790 -1.6313 0.4589 + 2055SOL HW2 6409 1.732 1.693 3.209 0.5165 0.4053 -0.0766 + 2056SOL OW 6410 0.027 2.565 2.591 -0.1772 -0.8317 0.7204 + 2056SOL HW1 6411 0.088 2.537 2.660 0.0610 1.1178 1.3231 + 2056SOL HW2 6412 0.080 2.564 2.511 0.7493 1.1405 1.2873 + 2057SOL OW 6413 3.171 1.713 2.719 0.0765 0.7598 -0.1080 + 2057SOL HW1 6414 3.247 1.767 2.698 -0.7646 1.2516 -1.9617 + 2057SOL HW2 6415 3.096 1.772 2.713 -0.3184 0.8105 3.8285 + 2058SOL OW 6416 3.048 2.427 4.023 -0.4109 -0.2583 0.5044 + 2058SOL HW1 6417 3.121 2.407 3.965 -2.0982 1.3101 -2.2532 + 2058SOL HW2 6418 3.068 2.513 4.059 -0.7813 0.0535 -0.0404 + 2059SOL OW 6419 1.922 3.336 1.237 0.1300 -0.2117 0.9054 + 2059SOL HW1 6420 1.926 3.268 1.170 -0.7684 -0.8530 1.4939 + 2059SOL HW2 6421 1.828 3.348 1.254 0.3871 -2.1348 4.1232 + 2060SOL OW 6422 3.771 2.497 3.115 0.9274 -0.0688 0.2985 + 2060SOL HW1 6423 3.707 2.468 3.180 -0.1688 -0.1068 -0.7694 + 2060SOL HW2 6424 3.818 2.417 3.090 -0.2718 -0.4845 -0.6838 + 2061SOL OW 6425 3.048 3.777 2.674 -0.0505 0.9595 -0.0408 + 2061SOL HW1 6426 3.061 3.808 2.584 1.2946 -1.1727 -0.6405 + 2061SOL HW2 6427 2.956 3.751 2.677 -0.3814 2.0725 -0.4695 + 2062SOL OW 6428 2.299 2.791 2.574 -0.2398 -0.0212 0.2156 + 2062SOL HW1 6429 2.293 2.746 2.658 -0.0858 -1.7560 -0.6846 + 2062SOL HW2 6430 2.393 2.802 2.559 -0.2957 1.4693 0.8711 + 2063SOL OW 6431 2.420 0.673 3.789 0.4081 -0.5330 -0.8399 + 2063SOL HW1 6432 2.509 0.695 3.763 -0.3430 2.5271 -1.1083 + 2063SOL HW2 6433 2.383 0.629 3.713 0.5314 1.6836 -2.2409 + 2064SOL OW 6434 1.793 4.398 3.176 -0.1656 -0.3669 -0.2066 + 2064SOL HW1 6435 1.805 4.321 3.231 -1.6994 -0.1348 0.4945 + 2064SOL HW2 6436 1.867 4.455 3.198 1.2359 -1.8220 -1.0879 + 2065SOL OW 6437 3.185 3.026 1.638 0.1634 0.4423 0.2454 + 2065SOL HW1 6438 3.120 2.967 1.676 -1.2364 1.2455 -0.8523 + 2065SOL HW2 6439 3.257 2.969 1.612 0.4236 -0.3240 2.5165 + 2066SOL OW 6440 3.352 1.180 2.710 -0.0845 0.1785 -0.4950 + 2066SOL HW1 6441 3.267 1.136 2.711 0.2794 -0.5345 0.1142 + 2066SOL HW2 6442 3.331 1.273 2.704 -0.8483 -0.0972 -2.4122 + 2067SOL OW 6443 1.577 3.354 2.542 0.9922 -0.1027 -0.2929 + 2067SOL HW1 6444 1.595 3.292 2.472 0.2037 -0.8805 0.1882 + 2067SOL HW2 6445 1.551 3.300 2.617 -2.4292 0.8572 -0.6785 + 2068SOL OW 6446 2.191 2.233 3.348 -0.0515 -0.3437 -0.2054 + 2068SOL HW1 6447 2.256 2.188 3.294 -0.6207 0.1991 -1.3694 + 2068SOL HW2 6448 2.241 2.293 3.402 0.3792 0.4221 -1.4371 + 2069SOL OW 6449 2.417 2.961 2.949 -0.4701 -0.4856 0.8343 + 2069SOL HW1 6450 2.355 2.916 3.007 0.0259 -1.0395 0.9459 + 2069SOL HW2 6451 2.485 2.895 2.932 -0.4371 -0.2165 -0.1032 + 2070SOL OW 6452 2.626 4.387 3.359 -0.7705 0.1137 -0.1769 + 2070SOL HW1 6453 2.581 4.414 3.279 2.7407 1.8113 -1.6820 + 2070SOL HW2 6454 2.562 4.404 3.428 -2.9461 1.1214 -2.3336 + 2071SOL OW 6455 2.798 3.719 2.710 -0.1548 -0.0295 0.0617 + 2071SOL HW1 6456 2.739 3.777 2.661 1.6841 1.0294 -0.9422 + 2071SOL HW2 6457 2.771 3.631 2.684 -1.0378 0.4543 -0.7090 + 2072SOL OW 6458 3.118 4.137 4.116 -0.1832 -0.3127 0.0525 + 2072SOL HW1 6459 3.160 4.089 4.046 0.1501 1.3501 -0.9175 + 2072SOL HW2 6460 3.090 4.070 4.178 -1.7896 -1.9459 -2.3583 + 2073SOL OW 6461 3.698 2.172 2.804 0.8240 0.0599 0.2905 + 2073SOL HW1 6462 3.608 2.158 2.835 0.4512 0.8690 -0.4140 + 2073SOL HW2 6463 3.688 2.200 2.713 1.6999 1.7341 0.6831 + 2074SOL OW 6464 2.919 4.065 0.521 0.2207 -0.0904 0.6501 + 2074SOL HW1 6465 2.986 4.130 0.543 -0.2771 0.3401 0.9037 + 2074SOL HW2 6466 2.949 4.027 0.439 -1.5782 3.4423 -1.8134 + 2075SOL OW 6467 3.325 1.573 3.204 -0.2563 0.0449 -0.0454 + 2075SOL HW1 6468 3.367 1.657 3.224 -0.7216 0.2092 0.2561 + 2075SOL HW2 6469 3.324 1.569 3.109 1.3849 -0.4367 -0.0626 + 2076SOL OW 6470 3.200 3.207 3.542 -0.6657 -0.4542 -0.2005 + 2076SOL HW1 6471 3.287 3.176 3.565 0.3673 1.8527 -0.8482 + 2076SOL HW2 6472 3.206 3.303 3.549 -2.7763 -0.1989 -1.5082 + 2077SOL OW 6473 3.025 1.833 2.304 0.2226 0.0634 0.1077 + 2077SOL HW1 6474 3.106 1.815 2.257 1.1291 2.5665 0.6101 + 2077SOL HW2 6475 2.977 1.893 2.246 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-0.2571 0.0150 + 2550SOL HW1 7893 4.223 1.219 4.452 -1.4719 -0.6561 0.1397 + 2550SOL HW2 7894 4.094 1.295 4.430 -0.5138 0.9531 -0.0004 + 2551SOL OW 7895 3.568 1.501 0.116 0.2468 0.4863 -0.0921 + 2551SOL HW1 7896 3.563 1.429 0.053 1.9922 0.5540 -0.3275 + 2551SOL HW2 7897 3.593 1.577 0.064 -0.6599 1.0731 0.3100 + 2552SOL OW 7898 3.879 1.945 0.616 0.5889 -0.1698 0.2429 + 2552SOL HW1 7899 3.924 2.006 0.558 1.3778 -0.3621 0.6527 + 2552SOL HW2 7900 3.906 1.858 0.586 -0.4974 -0.3303 -0.3087 + 2553SOL OW 7901 0.034 1.129 0.682 -0.2381 -0.0216 0.0811 + 2553SOL HW1 7902 0.073 1.049 0.648 0.3047 -1.0381 2.8990 + 2553SOL HW2 7903 0.109 1.183 0.709 -0.6496 0.5514 0.0972 + 2554SOL OW 7904 3.810 1.844 1.021 0.3242 -0.5534 -0.4007 + 2554SOL HW1 7905 3.899 1.879 1.023 -0.3444 1.2057 -0.5432 + 2554SOL HW2 7906 3.796 1.806 1.107 1.2209 -0.8548 -0.3903 + 2555SOL OW 7907 3.799 3.132 0.172 0.3567 -0.0306 0.1803 + 2555SOL HW1 7908 3.816 3.040 0.152 1.9734 0.3013 -0.0365 + 2555SOL HW2 7909 3.709 3.133 0.206 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4.383 1.179 0.223 0.2794 -0.2939 0.6447 + 2567SOL HW1 7944 4.409 1.087 0.231 1.1487 -0.3103 -1.8995 + 2567SOL HW2 7945 4.289 1.179 0.241 0.3139 -1.6443 0.8990 + 2568SOL OW 7946 4.455 0.910 0.316 0.0931 -0.2971 0.0894 + 2568SOL HW1 7947 4.401 0.930 0.392 1.0246 1.3077 0.3525 + 2568SOL HW2 7948 4.519 0.847 0.347 -0.2846 -0.5729 0.3127 + 2569SOL OW 7949 4.545 0.969 1.363 0.2514 0.0195 0.3899 + 2569SOL HW1 7950 4.559 0.921 1.281 -1.6498 -0.5368 0.3734 + 2569SOL HW2 7951 4.494 1.046 1.337 1.9267 1.2529 0.6647 + 2570SOL OW 7952 3.817 1.259 0.757 -0.3191 0.3356 -0.2540 + 2570SOL HW1 7953 3.906 1.259 0.790 0.3924 1.9409 -2.0252 + 2570SOL HW2 7954 3.808 1.176 0.710 -0.0889 -0.2690 0.7788 + 2571SOL OW 7955 3.375 1.403 0.334 -0.3323 -0.0038 0.1355 + 2571SOL HW1 7956 3.411 1.463 0.269 2.4225 -0.7476 0.9215 + 2571SOL HW2 7957 3.382 1.450 0.417 -0.1930 -0.5817 0.4487 + 2572SOL OW 7958 4.444 0.539 0.773 -0.7906 -0.1251 -0.1797 + 2572SOL HW1 7959 4.387 0.496 0.837 -0.0958 0.0657 0.5810 + 2572SOL HW2 7960 4.402 0.623 0.756 -1.4785 -0.5753 -0.6947 + 2573SOL OW 7961 1.293 0.477 2.402 -0.6672 -0.4470 0.1929 + 2573SOL HW1 7962 1.228 0.501 2.468 -1.2131 -0.2892 -0.3937 + 2573SOL HW2 7963 1.345 0.408 2.443 1.7425 2.5537 2.4074 + 2574SOL OW 7964 4.537 4.498 1.731 0.0756 -0.9189 0.3633 + 2574SOL HW1 7965 4.517 4.591 1.747 -0.3082 -0.3481 -3.1776 + 2574SOL HW2 7966 4.632 4.493 1.733 0.0831 -0.5861 1.1169 + 2575SOL OW 7967 3.133 1.853 1.776 0.0438 -0.1945 0.3888 + 2575SOL HW1 7968 3.119 1.884 1.687 0.7375 -0.2636 0.2520 + 2575SOL HW2 7969 3.056 1.800 1.796 0.7177 -1.6289 -0.8051 + 2576SOL OW 7970 3.627 1.747 0.017 0.0077 0.3697 0.1351 + 2576SOL HW1 7971 3.711 1.794 0.021 0.5090 -0.5637 0.9119 + 2576SOL HW2 7972 3.571 1.803 -0.036 1.3464 0.6802 -0.9908 + 2577SOL OW 7973 0.715 0.228 0.823 0.1212 0.3169 -0.2163 + 2577SOL HW1 7974 0.785 0.170 0.853 0.0473 1.7253 2.7887 + 2577SOL HW2 7975 0.689 0.191 0.739 1.3180 -2.9541 0.7638 + 2578SOL OW 7976 0.021 4.013 1.664 -0.4994 -0.7770 -0.2773 + 2578SOL HW1 7977 0.002 4.091 1.717 0.2587 -0.1897 -0.8438 + 2578SOL HW2 7978 -0.007 4.037 1.575 1.9784 -0.2140 -0.9476 + 2579SOL OW 7979 3.021 1.826 1.015 -0.2415 0.2482 0.4742 + 2579SOL HW1 7980 3.110 1.801 1.040 0.5205 1.3018 -1.0675 + 2579SOL HW2 7981 3.010 1.790 0.927 -2.1331 -1.7058 1.4929 + 2580SOL OW 7982 0.566 0.646 0.807 0.2808 -0.2162 -0.1989 + 2580SOL HW1 7983 0.486 0.658 0.857 0.8227 0.3753 0.5318 + 2580SOL HW2 7984 0.606 0.567 0.845 1.4044 1.0415 1.2674 + 2581SOL OW 7985 0.687 1.481 4.079 0.5562 0.4120 -0.2081 + 2581SOL HW1 7986 0.726 1.568 4.073 2.2165 -0.3905 -1.7280 + 2581SOL HW2 7987 0.751 1.423 4.036 -2.1448 -1.0237 -2.4841 + 2582SOL OW 7988 4.355 2.797 1.696 -0.5124 0.4973 -0.0763 + 2582SOL HW1 7989 4.362 2.728 1.763 0.8385 -0.8815 -1.5854 + 2582SOL HW2 7990 4.413 2.866 1.726 0.9919 -0.6064 -0.3508 + 2583SOL OW 7991 0.384 0.396 0.920 0.3257 -0.0767 0.1013 + 2583SOL HW1 7992 0.418 0.339 0.851 0.1486 -1.1888 0.9229 + 2583SOL HW2 7993 0.461 0.420 0.972 0.4110 0.5031 -0.2860 + 2584SOL OW 7994 4.229 0.906 1.036 -0.3078 0.2289 -0.1250 + 2584SOL HW1 7995 4.312 0.886 0.993 -0.4381 0.3293 -0.4219 + 2584SOL HW2 7996 4.166 0.915 0.964 0.1536 3.7891 -0.1871 + 2585SOL OW 7997 0.474 1.195 2.718 -0.2526 -0.3598 0.3506 + 2585SOL HW1 7998 0.403 1.256 2.740 1.5036 1.4796 1.0581 + 2585SOL HW2 7999 0.532 1.197 2.795 1.0755 -1.0779 -0.6177 + 2586SOL OW 8000 4.041 0.334 0.768 -0.2989 0.6480 -0.2695 + 2586SOL HW1 8001 4.012 0.254 0.723 -0.4315 0.3461 0.3350 + 2586SOL HW2 8002 3.963 0.364 0.815 -0.0116 0.6293 0.2231 + 2587SOL OW 8003 4.496 0.717 2.790 -0.0567 -0.0081 0.4786 + 2587SOL HW1 8004 4.518 0.628 2.761 -1.4926 -0.3150 0.2967 + 2587SOL HW2 8005 4.409 0.708 2.829 -0.4520 1.4196 -0.0609 + 2588SOL OW 8006 2.989 4.486 2.937 0.1262 -0.4343 0.2090 + 2588SOL HW1 8007 3.048 4.412 2.947 0.8765 0.1590 0.1884 + 2588SOL HW2 8008 2.923 4.473 3.005 0.8361 -0.5712 0.8772 + 2589SOL OW 8009 3.459 0.780 3.573 -0.1607 -0.3297 0.5144 + 2589SOL HW1 8010 3.550 0.794 3.546 0.0623 0.4293 1.6373 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8651 0.172 3.459 0.980 0.2061 0.3343 0.2314 + 2803SOL HW1 8652 0.168 3.551 1.005 1.3957 0.3093 0.5459 + 2803SOL HW2 8653 0.188 3.412 1.063 -1.2126 -0.2339 0.1976 + 2804SOL OW 8654 3.894 3.529 3.602 0.1910 -0.5346 -0.2996 + 2804SOL HW1 8655 3.863 3.585 3.531 -3.1192 -0.4345 1.1015 + 2804SOL HW2 8656 3.881 3.440 3.570 -1.8709 -0.4947 0.3510 + 2805SOL OW 8657 3.376 2.584 2.295 0.1117 0.4522 0.1689 + 2805SOL HW1 8658 3.328 2.503 2.312 -0.0090 0.9832 2.6050 + 2805SOL HW2 8659 3.430 2.596 2.373 0.0474 2.7719 -0.1086 + 2806SOL OW 8660 3.049 1.940 2.554 0.5295 -0.4493 -0.4623 + 2806SOL HW1 8661 3.143 1.954 2.570 1.0537 -1.6423 -2.3891 + 2806SOL HW2 8662 3.045 1.897 2.469 -1.7187 -1.3735 0.0758 + 2807SOL OW 8663 2.896 2.641 0.201 0.2837 0.1721 -0.2897 + 2807SOL HW1 8664 2.810 2.623 0.237 0.3458 0.2648 -0.0982 + 2807SOL HW2 8665 2.911 2.734 0.219 0.4526 0.1401 -0.2652 + 2808SOL OW 8666 3.079 1.466 0.302 -0.1595 0.4293 -0.3300 + 2808SOL HW1 8667 3.162 1.419 0.313 0.1773 0.8185 -1.1347 + 2808SOL HW2 8668 3.100 1.556 0.324 -0.0556 0.7655 -1.7060 + 2809SOL OW 8669 4.497 1.992 1.758 0.1206 -0.1514 -0.1401 + 2809SOL HW1 8670 4.428 2.055 1.740 0.4724 0.5262 0.8231 + 2809SOL HW2 8671 4.472 1.914 1.710 -0.9463 0.3233 -0.3618 + 2810SOL OW 8672 3.448 2.164 2.471 0.1059 0.1248 0.0329 + 2810SOL HW1 8673 3.539 2.187 2.490 -0.2282 1.8568 -0.4416 + 2810SOL HW2 8674 3.455 2.084 2.418 1.3063 -0.1910 0.6319 + 2811SOL OW 8675 3.003 3.593 3.392 0.6437 0.3612 0.4864 + 2811SOL HW1 8676 2.946 3.622 3.322 -0.0755 -1.0759 0.4447 + 2811SOL HW2 8677 3.090 3.585 3.352 0.3986 0.3221 -0.0324 + 2812SOL OW 8678 4.450 2.558 4.086 0.1162 0.4718 -0.1645 + 2812SOL HW1 8679 4.361 2.569 4.052 -0.5384 -0.6747 1.1628 + 2812SOL HW2 8680 4.453 2.467 4.115 1.1776 0.9989 1.3875 + 2813SOL OW 8681 3.878 3.036 1.877 0.2212 0.5626 -0.1469 + 2813SOL HW1 8682 3.849 2.951 1.844 -1.5193 0.7585 0.8347 + 2813SOL HW2 8683 3.867 3.096 1.803 0.6227 0.1179 -0.5718 + 2814SOL OW 8684 3.675 3.122 2.829 0.3843 0.3732 0.0423 + 2814SOL HW1 8685 3.681 3.062 2.755 -1.8148 1.3025 -0.9162 + 2814SOL HW2 8686 3.588 3.161 2.823 1.1624 2.5044 1.5448 + 2815SOL OW 8687 4.518 2.533 4.404 0.0339 0.2799 -0.1071 + 2815SOL HW1 8688 4.482 2.450 4.373 -1.7138 1.1747 -0.5859 + 2815SOL HW2 8689 4.561 2.571 4.328 -0.7670 0.6384 -0.3897 + 2816SOL OW 8690 1.046 2.952 1.185 -0.2267 0.2813 0.4528 + 2816SOL HW1 8691 1.117 2.902 1.144 0.9993 2.0597 0.3434 + 2816SOL HW2 8692 1.008 3.002 1.113 -1.5522 -0.6020 0.5305 + 2817SOL OW 8693 3.806 2.904 0.602 0.1286 -0.4134 0.3213 + 2817SOL HW1 8694 3.848 2.963 0.539 -0.0837 -0.3114 0.2746 + 2817SOL HW2 8695 3.847 2.819 0.587 -0.8545 -0.6963 -0.8675 + 2818SOL OW 8696 4.269 2.344 0.711 -0.5930 -0.1162 0.2658 + 2818SOL HW1 8697 4.179 2.353 0.678 -1.2104 -0.8852 1.6807 + 2818SOL HW2 8698 4.278 2.251 0.730 0.8446 -0.2007 -0.7730 + 2819SOL OW 8699 0.491 3.330 0.686 -0.0921 0.5294 -0.0774 + 2819SOL HW1 8700 0.465 3.249 0.641 -0.2197 0.0622 0.8367 + 2819SOL HW2 8701 0.408 3.376 0.701 -0.2147 -0.0814 1.1470 + 2820SOL OW 8702 4.309 2.857 0.802 0.2520 0.2275 0.0952 + 2820SOL HW1 8703 4.381 2.817 0.753 0.7091 -0.8991 1.6192 + 2820SOL HW2 8704 4.290 2.938 0.756 2.0017 0.1714 -0.7759 + 2821SOL OW 8705 3.594 2.476 0.681 0.0017 0.1833 0.1145 + 2821SOL HW1 8706 3.521 2.505 0.627 0.8508 0.8955 -0.6570 + 2821SOL HW2 8707 3.587 2.528 0.761 0.5339 1.3438 -0.5751 + 2822SOL OW 8708 3.997 0.828 2.982 -0.4062 -0.5045 0.0289 + 2822SOL HW1 8709 4.056 0.820 3.057 -0.5227 0.8931 0.2951 + 2822SOL HW2 8710 3.932 0.759 2.995 -1.3624 0.7257 2.1248 + 2823SOL OW 8711 0.576 2.196 2.096 0.5922 0.5044 0.7034 + 2823SOL HW1 8712 0.629 2.132 2.144 0.2476 0.5776 1.1746 + 2823SOL HW2 8713 0.562 2.267 2.158 2.1335 1.6803 -0.2393 + 2824SOL OW 8714 2.674 2.654 4.220 -0.5242 -0.1512 0.6852 + 2824SOL HW1 8715 2.724 2.627 4.297 0.1302 -1.8179 -0.3058 + 2824SOL HW2 8716 2.645 2.572 4.180 -1.5910 0.7256 -0.3710 + 2825SOL OW 8717 4.168 2.602 2.089 -0.2459 0.5497 -0.1876 + 2825SOL HW1 8718 4.108 2.669 2.124 0.3411 0.6730 0.6014 + 2825SOL HW2 8719 4.135 2.520 2.126 0.3282 0.6707 0.5957 + 2826SOL OW 8720 0.659 4.012 2.885 -0.4283 0.5312 -0.6553 + 2826SOL HW1 8721 0.599 3.941 2.908 -0.1481 -0.1896 -2.1148 + 2826SOL HW2 8722 0.747 3.975 2.899 -0.2841 1.7967 2.1315 + 2827SOL OW 8723 0.433 3.259 2.376 0.1105 0.2369 -0.0330 + 2827SOL HW1 8724 0.423 3.164 2.385 0.4394 0.1967 -0.0815 + 2827SOL HW2 8725 0.417 3.277 2.284 0.0778 0.2232 -0.0297 + 2828SOL OW 8726 3.820 2.075 3.400 0.3858 0.5696 0.2414 + 2828SOL HW1 8727 3.832 2.086 3.306 -0.0695 0.5884 0.1840 + 2828SOL HW2 8728 3.851 1.986 3.418 -1.5092 -0.2085 -0.2800 + 2829SOL OW 8729 3.384 2.824 2.177 -0.2002 0.6435 0.0070 + 2829SOL HW1 8730 3.397 2.884 2.251 -2.4941 1.2390 -0.0532 + 2829SOL HW2 8731 3.370 2.739 2.218 0.6384 0.5705 0.1641 + 2830SOL OW 8732 3.881 1.942 3.841 -0.5305 -0.2702 -0.1151 + 2830SOL HW1 8733 3.788 1.925 3.825 -0.6331 0.4781 -0.3461 + 2830SOL HW2 8734 3.890 1.937 3.937 -0.9537 0.3859 -0.0407 + 2831SOL OW 8735 3.989 3.622 1.942 0.1907 0.6816 -0.0205 + 2831SOL HW1 8736 4.057 3.557 1.930 0.8935 0.9469 2.3000 + 2831SOL HW2 8737 4.000 3.683 1.869 -0.2052 -1.5204 -1.9617 + 2832SOL OW 8738 4.132 2.993 2.045 0.1534 0.0703 -0.3954 + 2832SOL HW1 8739 4.074 3.008 1.971 1.6690 -1.6585 -1.9875 + 2832SOL HW2 8740 4.084 2.931 2.101 0.3823 -1.2343 -1.6266 + 2833SOL OW 8741 3.421 3.008 2.409 -0.4582 -0.6503 -0.4330 + 2833SOL HW1 8742 3.351 3.005 2.474 0.0339 -0.6411 0.1090 + 2833SOL HW2 8743 3.479 3.079 2.440 -0.3057 -0.5398 -0.9683 + 2834SOL OW 8744 4.414 0.203 2.221 0.2812 0.2935 -0.6244 + 2834SOL HW1 8745 4.396 0.131 2.160 -0.4141 0.8424 -1.0842 + 2834SOL HW2 8746 4.367 0.278 2.183 0.9494 0.9720 -0.1244 + 2835SOL OW 8747 4.545 3.007 1.788 0.1892 -0.0424 -0.2642 + 2835SOL HW1 8748 4.612 2.949 1.751 -1.0963 -0.8709 -1.3567 + 2835SOL HW2 8749 4.549 3.085 1.733 -1.5949 -1.2005 -2.1344 + 2836SOL OW 8750 3.836 1.243 3.083 0.4655 -0.5960 -0.5751 + 2836SOL HW1 8751 3.872 1.285 3.161 1.7572 -0.1501 -1.4034 + 2836SOL HW2 8752 3.795 1.163 3.116 -0.6840 0.5324 0.8128 + 2837SOL OW 8753 0.801 1.818 3.179 -0.0041 -0.3975 -0.4595 + 2837SOL HW1 8754 0.822 1.827 3.086 -0.4740 -1.5075 -0.6806 + 2837SOL HW2 8755 0.856 1.883 3.222 1.1221 -0.7124 -1.3921 + 2838SOL OW 8756 3.010 2.390 3.000 0.1410 -0.6677 0.0804 + 2838SOL HW1 8757 2.966 2.370 2.917 1.1111 0.4502 -0.7248 + 2838SOL HW2 8758 2.969 2.331 3.064 -0.9855 -1.1718 -1.0825 + 2839SOL OW 8759 4.491 3.033 3.649 0.0430 -0.2438 -0.1515 + 2839SOL HW1 8760 4.464 3.091 3.719 2.2189 0.1865 0.3579 + 2839SOL HW2 8761 4.492 3.088 3.571 0.8705 0.1087 0.1022 + 2840SOL OW 8762 3.576 3.277 0.556 0.7327 0.3775 -0.1129 + 2840SOL HW1 8763 3.560 3.311 0.468 -0.7083 -1.0376 -0.4205 + 2840SOL HW2 8764 3.535 3.342 0.614 -1.3735 -0.4236 -0.6609 + 2841SOL OW 8765 4.338 2.354 3.043 0.2223 -0.5219 0.7334 + 2841SOL HW1 8766 4.329 2.358 3.138 0.6611 0.0820 0.7563 + 2841SOL HW2 8767 4.419 2.305 3.029 0.1915 -0.5555 0.6742 + 2842SOL OW 8768 2.053 1.070 3.787 -0.4947 0.1229 -0.2590 + 2842SOL HW1 8769 2.038 1.003 3.854 -0.4320 1.2750 0.9355 + 2842SOL HW2 8770 2.104 1.026 3.720 0.5435 -0.7108 1.0556 + 2843SOL OW 8771 0.674 3.443 1.171 -0.3500 -0.4309 0.5635 + 2843SOL HW1 8772 0.725 3.439 1.090 -0.0657 -0.0190 0.7199 + 2843SOL HW2 8773 0.585 3.466 1.143 -0.5330 -1.4659 0.2589 + 2844SOL OW 8774 4.536 2.226 2.920 -0.2834 -0.6055 -0.3070 + 2844SOL HW1 8775 4.610 2.283 2.942 -1.1423 0.7662 -0.9030 + 2844SOL HW2 8776 4.551 2.147 2.972 0.6442 0.3709 0.9714 + 2845SOL OW 8777 3.433 3.603 3.531 0.2286 -0.3093 -0.3387 + 2845SOL HW1 8778 3.365 3.536 3.542 -0.4542 0.5666 0.8845 + 2845SOL HW2 8779 3.497 3.583 3.599 0.3210 -0.0597 -0.3532 + 2846SOL OW 8780 3.432 2.171 2.882 -0.1552 -0.5751 -0.1759 + 2846SOL HW1 8781 3.341 2.169 2.853 -0.0818 1.8500 -0.6534 + 2846SOL HW2 8782 3.427 2.175 2.978 -0.5879 0.9003 -0.2536 + 2847SOL OW 8783 2.781 2.986 3.754 -0.0190 -0.3773 0.3844 + 2847SOL HW1 8784 2.687 2.975 3.767 0.0576 0.2341 1.5211 + 2847SOL HW2 8785 2.793 3.079 3.735 0.4075 -0.3247 0.8638 + 2848SOL OW 8786 3.767 3.031 2.127 -0.4529 0.1878 -0.1298 + 2848SOL HW1 8787 3.798 3.037 2.036 1.6822 1.2873 0.6421 + 2848SOL HW2 8788 3.715 3.110 2.140 1.8761 1.6671 0.5310 + 2849SOL OW 8789 0.423 3.885 2.889 0.1786 0.1853 -0.3078 + 2849SOL HW1 8790 0.341 3.930 2.911 0.7177 1.5199 -0.9525 + 2849SOL HW2 8791 0.410 3.854 2.800 0.6642 1.1018 -0.7028 + 2850SOL OW 8792 3.740 1.134 4.141 0.6260 0.2316 0.5184 + 2850SOL HW1 8793 3.654 1.168 4.115 0.3658 -0.3772 0.5763 + 2850SOL HW2 8794 3.721 1.052 4.187 1.2492 0.0048 0.3802 + 2851SOL OW 8795 1.252 1.973 3.489 -0.1050 0.2466 0.2598 + 2851SOL HW1 8796 1.274 2.008 3.403 0.8942 1.6731 1.0582 + 2851SOL HW2 8797 1.185 2.032 3.523 -0.1350 -0.0068 0.6508 + 2852SOL OW 8798 4.519 4.492 2.584 -0.3574 -0.5006 0.1125 + 2852SOL HW1 8799 4.435 4.533 2.601 -0.3071 -0.5845 0.5715 + 2852SOL HW2 8800 4.501 4.426 2.518 -0.1614 1.3063 -1.7970 + 2853SOL OW 8801 4.437 2.298 2.664 -0.2128 -0.0930 0.8283 + 2853SOL HW1 8802 4.458 2.284 2.757 -0.6480 -1.2858 0.7492 + 2853SOL HW2 8803 4.482 2.227 2.618 2.0111 1.8694 -0.1545 + 2854SOL OW 8804 4.477 1.604 3.816 0.1856 0.5323 -0.1955 + 2854SOL HW1 8805 4.541 1.534 3.807 -0.2133 0.0786 0.4684 + 2854SOL HW2 8806 4.400 1.574 3.767 -0.9758 -0.7192 2.2691 + 2855SOL OW 8807 0.759 3.174 3.434 0.1875 0.1391 0.6608 + 2855SOL HW1 8808 0.853 3.182 3.448 0.4361 0.4484 -1.1025 + 2855SOL HW2 8809 0.721 3.189 3.520 1.7010 0.9010 1.2136 + 2856SOL OW 8810 1.374 1.736 3.061 -0.4075 -0.1234 0.9426 + 2856SOL HW1 8811 1.335 1.787 2.990 -1.2651 0.0106 1.5038 + 2856SOL HW2 8812 1.391 1.650 3.022 -0.1301 0.1898 0.3550 + 2857SOL OW 8813 3.453 0.984 2.860 0.1517 -0.7286 -0.3168 + 2857SOL HW1 8814 3.548 0.986 2.848 0.2430 -0.2356 0.4318 + 2857SOL HW2 8815 3.421 1.063 2.816 0.2758 0.0143 0.9058 + 2858SOL OW 8816 4.310 2.212 1.690 0.3270 0.2742 -0.2846 + 2858SOL HW1 8817 4.236 2.157 1.715 -0.1475 1.1677 0.2790 + 2858SOL HW2 8818 4.270 2.295 1.663 1.1909 1.1390 1.0622 + 2859SOL OW 8819 3.454 3.176 3.333 -0.0672 -0.8561 -0.6912 + 2859SOL HW1 8820 3.427 3.094 3.293 -0.3047 -0.3989 -1.4820 + 2859SOL HW2 8821 3.445 3.161 3.427 0.5288 -1.9540 -0.7987 + 2860SOL OW 8822 4.235 1.736 2.908 0.1877 -0.3790 -0.2358 + 2860SOL HW1 8823 4.287 1.811 2.879 2.0200 -0.9503 1.4680 + 2860SOL HW2 8824 4.164 1.774 2.960 0.5599 0.2309 -0.1797 + 2861SOL OW 8825 4.373 2.673 3.058 0.0873 -0.5435 0.6493 + 2861SOL HW1 8826 4.290 2.704 3.022 0.4021 1.4541 1.5749 + 2861SOL HW2 8827 4.372 2.579 3.045 -2.7127 -0.6434 1.4470 + 2862SOL OW 8828 4.192 4.100 2.058 -0.2486 -0.0962 0.1364 + 2862SOL HW1 8829 4.263 4.159 2.084 1.9535 -1.7358 -1.9822 + 2862SOL HW2 8830 4.129 4.106 2.130 0.7190 3.4922 0.7744 + 2863SOL OW 8831 0.157 1.840 3.239 -0.0689 -0.1021 0.1514 + 2863SOL HW1 8832 0.104 1.878 3.169 1.1030 -1.4491 -1.4712 + 2863SOL HW2 8833 0.166 1.748 3.216 -0.6837 -0.8657 2.7112 + 2864SOL OW 8834 3.725 0.222 0.341 0.0381 -0.2418 -0.1268 + 2864SOL HW1 8835 3.794 0.287 0.356 2.5326 -2.8770 0.2088 + 2864SOL HW2 8836 3.737 0.196 0.250 -0.2470 -1.0176 0.0570 + 2865SOL OW 8837 3.830 3.442 2.611 0.1268 -0.0393 0.0466 + 2865SOL HW1 8838 3.765 3.494 2.656 1.4319 1.3438 0.3819 + 2865SOL HW2 8839 3.859 3.496 2.537 0.9763 -0.5711 -0.0315 + 2866SOL OW 8840 4.169 3.032 2.430 -0.0391 -0.1399 0.7125 + 2866SOL HW1 8841 4.150 3.109 2.483 2.2384 -0.1590 1.6037 + 2866SOL HW2 8842 4.209 3.066 2.350 0.7207 -0.3734 0.9906 + 2867SOL OW 8843 3.827 1.944 2.897 -0.5305 0.3978 0.0104 + 2867SOL HW1 8844 3.896 1.913 2.839 -0.7673 -0.5884 0.2443 + 2867SOL HW2 8845 3.816 2.036 2.874 -1.1340 -0.1499 -2.0443 + 2868SOL OW 8846 4.325 1.503 2.309 -0.6064 0.0001 0.4373 + 2868SOL HW1 8847 4.314 1.501 2.404 0.6350 2.4071 0.6468 + 2868SOL HW2 8848 4.417 1.482 2.295 -0.0449 2.6171 -0.0396 + 2869SOL OW 8849 0.191 3.024 2.805 -0.4465 0.5609 -0.3134 + 2869SOL HW1 8850 0.240 2.965 2.747 0.9070 1.2433 0.1088 + 2869SOL HW2 8851 0.210 2.993 2.893 1.1714 2.2454 -0.0240 + 2870SOL OW 8852 0.744 1.592 3.720 0.1701 -0.1723 0.1970 + 2870SOL HW1 8853 0.811 1.643 3.675 0.8851 -0.8279 0.5247 + 2870SOL HW2 8854 0.782 1.571 3.805 -0.0791 -1.3427 0.0268 + 2871SOL OW 8855 3.745 2.175 3.147 -0.3306 -0.1756 0.0058 + 2871SOL HW1 8856 3.674 2.224 3.189 0.4727 2.1278 -1.2405 + 2871SOL HW2 8857 3.701 2.111 3.092 -1.4868 1.8880 -1.5250 + 2872SOL OW 8858 0.865 3.345 2.341 -0.3918 0.5348 -0.1595 + 2872SOL HW1 8859 0.802 3.348 2.413 2.1060 0.3595 2.0707 + 2872SOL HW2 8860 0.872 3.252 2.320 0.8303 0.3275 1.1353 + 2873SOL OW 8861 4.197 2.269 2.582 0.4713 -0.6271 -0.2476 + 2873SOL HW1 8862 4.136 2.268 2.656 1.1281 0.0040 0.3082 + 2873SOL HW2 8863 4.282 2.290 2.621 1.0353 -1.3972 -1.0264 + 2874SOL OW 8864 4.440 2.801 3.521 -0.5121 -0.4499 -0.8825 + 2874SOL HW1 8865 4.412 2.835 3.436 -0.1225 -0.3159 -0.9602 + 2874SOL HW2 8866 4.466 2.878 3.571 0.2669 -0.6112 -1.0196 + 2875SOL OW 8867 4.012 2.292 3.105 0.1667 0.3552 0.2444 + 2875SOL HW1 8868 4.042 2.335 3.184 -2.6028 0.0524 1.5321 + 2875SOL HW2 8869 3.934 2.243 3.132 -0.3537 -0.4277 -2.4680 + 2876SOL OW 8870 4.092 1.089 2.980 -0.1166 -0.0036 0.3490 + 2876SOL HW1 8871 4.060 0.999 2.973 0.6376 -0.1216 -1.7840 + 2876SOL HW2 8872 4.012 1.142 2.989 -0.6027 -0.7838 0.7203 + 2877SOL OW 8873 4.095 3.762 2.595 0.1322 -0.2441 0.9329 + 2877SOL HW1 8874 4.122 3.826 2.530 -0.9512 -0.6933 0.0183 + 2877SOL HW2 8875 4.071 3.814 2.672 -1.0925 0.4957 0.0777 + 2878SOL OW 8876 0.820 4.383 2.303 0.5986 0.1131 -0.4147 + 2878SOL HW1 8877 0.783 4.376 2.391 1.3134 2.0787 0.0599 + 2878SOL HW2 8878 0.826 4.477 2.287 1.0149 -0.2357 -2.3361 + 2879SOL OW 8879 4.198 1.274 3.232 -0.3611 0.6053 -0.6213 + 2879SOL HW1 8880 4.107 1.277 3.261 -0.5271 0.4076 -1.1186 + 2879SOL HW2 8881 4.231 1.190 3.263 0.1309 1.3578 0.9620 + 2880SOL OW 8882 4.532 2.204 1.929 0.5644 0.3108 -0.3464 + 2880SOL HW1 8883 4.536 2.123 1.877 -0.6257 -0.4227 0.6518 + 2880SOL HW2 8884 4.491 2.268 1.870 0.8226 -0.0292 -0.8991 + 2881SOL OW 8885 3.176 3.074 1.980 0.4044 -0.1792 -0.1964 + 2881SOL HW1 8886 3.262 3.062 1.940 0.0495 -0.8433 -0.7679 + 2881SOL HW2 8887 3.194 3.077 2.074 1.1837 0.9271 -0.3697 + 2882SOL OW 8888 4.500 2.869 2.577 0.1530 0.4357 0.7728 + 2882SOL HW1 8889 4.509 2.773 2.578 -0.7847 0.3456 1.1323 + 2882SOL HW2 8890 4.429 2.887 2.639 0.3067 1.3655 0.6851 + 2883SOL OW 8891 3.297 4.440 2.746 -0.3087 0.0381 1.4848 + 2883SOL HW1 8892 3.328 4.353 2.770 1.5005 0.4780 0.7755 + 2883SOL HW2 8893 3.368 4.499 2.772 1.5229 0.6439 -4.1988 + 2884SOL OW 8894 3.260 2.202 3.201 -0.1764 -0.9702 -0.7955 + 2884SOL HW1 8895 3.224 2.128 3.152 -1.2586 -0.0687 -1.3889 + 2884SOL HW2 8896 3.205 2.277 3.176 -0.0488 -0.2626 0.9206 + 2885SOL OW 8897 4.519 0.910 4.225 0.6042 -0.5819 0.5791 + 2885SOL HW1 8898 4.555 0.823 4.205 2.0168 -0.3407 1.9036 + 2885SOL HW2 8899 4.596 0.967 4.229 -0.5143 1.4034 -3.1991 + 2886SOL OW 8900 4.276 2.915 1.469 0.2640 -0.2630 0.3228 + 2886SOL HW1 8901 4.277 2.882 1.559 1.5250 -0.4990 0.2305 + 2886SOL HW2 8902 4.185 2.943 1.455 -0.2045 -1.2612 1.2797 + 2887SOL OW 8903 3.017 2.521 3.294 -0.0688 0.0204 -0.0276 + 2887SOL HW1 8904 2.968 2.540 3.213 -0.2687 0.6307 0.2337 + 2887SOL HW2 8905 2.951 2.487 3.354 -0.2366 1.1142 0.4208 + 2888SOL OW 8906 3.917 1.881 4.487 -0.0964 0.6374 -0.2847 + 2888SOL HW1 8907 3.922 1.786 4.477 -0.7298 0.6855 -1.1093 + 2888SOL HW2 8908 3.944 1.916 4.402 1.2556 1.2266 0.3747 + 2889SOL OW 8909 4.160 1.908 1.966 0.0965 0.3141 0.3564 + 2889SOL HW1 8910 4.150 1.816 1.993 1.6437 -0.2382 -0.9327 + 2889SOL HW2 8911 4.228 1.943 2.023 0.1219 0.4313 0.2547 + 2890SOL OW 8912 0.584 4.307 3.324 -0.0347 0.1035 -0.4105 + 2890SOL HW1 8913 0.607 4.357 3.246 -1.3910 0.6905 -0.4555 + 2890SOL HW2 8914 0.490 4.320 3.333 0.2589 0.8238 1.8806 + 2891SOL OW 8915 3.406 3.838 2.167 -0.1061 -0.1244 -0.3438 + 2891SOL HW1 8916 3.493 3.811 2.197 0.7177 0.9886 -1.6577 + 2891SOL HW2 8917 3.350 3.828 2.244 1.6784 1.3733 1.2091 + 2892SOL OW 8918 4.241 3.672 3.402 -0.2215 -0.1203 0.3663 + 2892SOL HW1 8919 4.252 3.593 3.350 0.7632 -0.1866 0.6635 + 2892SOL HW2 8920 4.301 3.661 3.476 -3.1636 -1.0282 2.7334 + 2893SOL OW 8921 0.831 2.298 2.290 -0.3078 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0.2192 0.2328 + 2944SOL OW 9074 4.045 0.263 4.236 0.2678 -0.3554 0.3591 + 2944SOL HW1 9075 3.993 0.337 4.266 0.8762 0.6525 -1.0203 + 2944SOL HW2 9076 4.013 0.244 4.148 1.5606 -0.3455 -0.1336 + 2945SOL OW 9077 4.045 2.850 3.420 -0.0618 0.0549 -0.3524 + 2945SOL HW1 9078 4.091 2.922 3.377 -2.8152 1.8513 -0.4040 + 2945SOL HW2 9079 3.971 2.831 3.362 -0.7539 -1.1653 0.8992 + 2946SOL OW 9080 4.461 3.748 3.874 0.0237 0.2001 -0.6581 + 2946SOL HW1 9081 4.498 3.819 3.822 0.5576 -0.7807 -1.6268 + 2946SOL HW2 9082 4.494 3.668 3.833 -0.7860 -0.6191 0.2596 + 2947SOL OW 9083 4.344 2.094 3.739 -0.0954 -0.3724 -0.3541 + 2947SOL HW1 9084 4.403 2.033 3.694 0.6558 0.7397 -0.9072 + 2947SOL HW2 9085 4.387 2.179 3.731 -0.4259 0.0101 1.6390 + 2948SOL OW 9086 0.054 1.663 0.448 0.1423 0.3682 -0.2648 + 2948SOL HW1 9087 0.076 1.670 0.355 0.2171 -3.3332 -0.6065 + 2948SOL HW2 9088 0.133 1.693 0.493 0.5882 0.9192 -1.3927 + 2949SOL OW 9089 3.717 0.813 4.193 0.1152 0.3211 -0.7016 + 2949SOL HW1 9090 3.721 0.772 4.107 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b/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/001/conf_init.gro @@ -0,0 +1,9476 @@ +TC5B in water + 9473 + 1ASN N 1 1.120 2.777 1.604 -0.6201 0.2837 0.1286 + 1ASN H1 2 1.019 2.783 1.601 -0.5687 1.3644 0.5561 + 1ASN H2 3 1.153 2.821 1.689 1.0401 0.0871 -0.3980 + 1ASN H3 4 1.161 2.838 1.535 1.5769 1.9049 2.8145 + 1ASN CA 5 1.168 2.638 1.579 0.2191 -0.0103 0.2400 + 1ASN HA 6 1.125 2.593 1.668 -1.8332 -1.8518 -1.6038 + 1ASN CB 7 1.106 2.584 1.452 0.2401 0.2985 0.6630 + 1ASN HB1 8 1.159 2.612 1.361 -0.9504 1.6209 0.3733 + 1ASN HB2 9 0.999 2.603 1.451 -0.2925 -2.3867 -2.0511 + 1ASN CG 10 1.113 2.433 1.472 0.0870 0.4633 0.9903 + 1ASN OD1 11 1.042 2.370 1.550 0.1301 -0.3259 0.2855 + 1ASN ND2 12 1.205 2.366 1.401 0.4309 0.6028 -0.7961 + 1ASN HD21 13 1.272 2.414 1.342 1.2710 -1.2210 -1.3453 + 1ASN HD22 14 1.222 2.269 1.424 5.5803 1.7282 0.7256 + 1ASN C 15 1.318 2.626 1.577 0.3732 -0.4514 -0.9065 + 1ASN O 16 1.362 2.526 1.628 0.5213 -0.7825 0.1721 + 2LEU N 17 1.388 2.728 1.523 -0.3547 -0.1980 -0.5603 + 2LEU H 18 1.345 2.810 1.483 0.6576 0.1328 -1.0069 + 2LEU CA 19 1.533 2.725 1.497 -0.4584 -0.3686 1.2633 + 2LEU HA 20 1.556 2.636 1.438 0.7515 2.6616 -3.0643 + 2LEU CB 21 1.566 2.829 1.389 -0.0831 0.3878 0.2438 + 2LEU HB1 22 1.487 2.817 1.315 2.2682 2.4597 -2.7386 + 2LEU HB2 23 1.659 2.802 1.340 -0.2791 -1.3193 0.7917 + 2LEU CG 24 1.568 2.974 1.437 0.3395 0.1510 -0.9432 + 2LEU HG 25 1.486 2.998 1.505 1.2657 1.2880 -0.1959 + 2LEU CD1 26 1.692 3.007 1.524 0.1025 0.2489 0.0084 + 2LEU HD11 27 1.668 2.984 1.628 0.1905 -0.2929 -0.0880 + 2LEU HD12 28 1.783 2.961 1.486 -0.3061 0.8661 -1.7743 + 2LEU HD13 29 1.707 3.114 1.516 -0.5369 0.3690 0.3310 + 2LEU CD2 30 1.569 3.074 1.323 -0.7748 -0.7214 0.3664 + 2LEU HD21 31 1.549 3.181 1.333 -1.9083 -0.7859 -1.0137 + 2LEU HD22 32 1.669 3.075 1.277 0.2388 2.3545 2.4601 + 2LEU HD23 33 1.493 3.032 1.257 -1.3688 -1.5016 1.5433 + 2LEU C 34 1.624 2.724 1.623 0.3777 -1.1878 -0.4136 + 2LEU O 35 1.742 2.689 1.611 0.6090 -0.2264 0.6847 + 3TYR N 36 1.575 2.761 1.739 -0.5983 -0.1989 -0.0916 + 3TYR H 37 1.482 2.801 1.745 -0.9165 -0.5517 -2.1884 + 3TYR CA 38 1.652 2.746 1.862 -0.6920 -0.1044 0.2664 + 3TYR HA 39 1.760 2.760 1.848 -0.9632 3.6825 1.3711 + 3TYR CB 40 1.615 2.858 1.960 -0.0739 -0.0484 0.4927 + 3TYR HB1 41 1.507 2.871 1.964 -0.5875 -2.7078 -2.6063 + 3TYR HB2 42 1.648 2.955 1.924 1.0948 -0.6156 -0.0188 + 3TYR CG 43 1.661 2.837 2.109 0.3788 0.6466 -0.6075 + 3TYR CD1 44 1.572 2.778 2.199 -0.0254 -0.6990 0.0749 + 3TYR HD1 45 1.488 2.723 2.160 -0.0130 0.9177 -2.3354 + 3TYR CE1 46 1.603 2.769 2.335 0.1504 0.4692 0.3918 + 3TYR HE1 47 1.533 2.729 2.408 0.6915 -0.6905 0.2730 + 3TYR CZ 48 1.735 2.816 2.379 0.2912 0.4293 0.6536 + 3TYR OH 49 1.767 2.801 2.507 -0.0234 -0.3806 0.1300 + 3TYR HH 50 1.843 2.853 2.533 1.7187 -1.3700 -2.7034 + 3TYR CE2 51 1.825 2.871 2.288 0.1244 0.0060 0.3138 + 3TYR HE2 52 1.924 2.903 2.317 -0.2599 1.4465 0.0487 + 3TYR CD2 53 1.782 2.885 2.156 -0.2822 0.0324 -0.0376 + 3TYR HD2 54 1.850 2.928 2.083 0.4881 -0.8467 0.1386 + 3TYR C 55 1.626 2.606 1.915 -0.0869 -0.3847 0.3314 + 3TYR O 56 1.718 2.542 1.967 0.1773 -1.0095 -0.0412 + 4ILE N 57 1.508 2.551 1.894 -0.1192 -0.5846 0.4933 + 4ILE H 58 1.444 2.599 1.832 0.3982 0.2361 0.5875 + 4ILE CA 59 1.495 2.410 1.917 -0.0087 0.0216 -0.2539 + 4ILE HA 60 1.535 2.406 2.019 2.6183 0.1701 -1.2297 + 4ILE CB 61 1.348 2.362 1.920 0.6304 0.1871 -0.6147 + 4ILE HB 62 1.298 2.414 1.839 -0.0461 -0.3534 -0.5472 + 4ILE CG2 63 1.331 2.206 1.893 -0.1702 -0.7206 0.0810 + 4ILE HG21 64 1.227 2.181 1.914 -0.5506 1.5689 1.0655 + 4ILE HG22 65 1.363 2.184 1.791 0.9725 0.1914 0.2305 + 4ILE HG23 66 1.394 2.150 1.961 1.2334 -1.2055 -1.6002 + 4ILE CG1 67 1.262 2.409 2.038 -0.3530 0.3890 -0.6077 + 4ILE HG11 68 1.161 2.370 2.024 -1.4941 3.3117 -0.8927 + 4ILE HG12 69 1.257 2.518 2.044 -0.3100 0.3419 0.3131 + 4ILE CD 70 1.319 2.363 2.172 0.3303 -0.2073 -0.6480 + 4ILE HD1 71 1.262 2.398 2.258 -0.8631 -1.2498 -1.0033 + 4ILE HD2 72 1.337 2.255 2.169 0.1797 -0.2169 -1.3469 + 4ILE HD3 73 1.415 2.415 2.180 -1.2155 2.3935 1.5835 + 4ILE C 74 1.590 2.326 1.829 -0.5824 0.4488 -0.1795 + 4ILE O 75 1.663 2.237 1.877 -0.1599 0.6574 0.2925 + 5GLN N 76 1.600 2.363 1.702 -0.3124 -0.1908 -0.2418 + 5GLN H 77 1.539 2.425 1.650 0.8470 0.8208 -0.4124 + 5GLN CA 78 1.685 2.288 1.610 -0.6444 0.0563 -0.9613 + 5GLN HA 79 1.663 2.181 1.614 0.4796 -0.1668 -0.4660 + 5GLN CB 80 1.645 2.336 1.471 0.3501 -0.7326 0.4093 + 5GLN HB1 81 1.673 2.441 1.461 1.1812 -1.0109 -0.2115 + 5GLN HB2 82 1.538 2.328 1.454 0.3959 -1.2630 0.3827 + 5GLN CG 83 1.711 2.260 1.356 0.1198 0.3377 -0.1474 + 5GLN HG1 84 1.818 2.276 1.365 0.0561 0.3050 0.7126 + 5GLN HG2 85 1.685 2.291 1.255 0.9372 0.3581 -0.3508 + 5GLN CD 86 1.699 2.104 1.367 0.3217 -0.2519 0.4393 + 5GLN OE1 87 1.591 2.053 1.390 0.2138 -0.2487 0.6958 + 5GLN NE2 88 1.809 2.026 1.363 0.0863 -0.1630 -0.4786 + 5GLN HE21 89 1.901 2.067 1.370 0.1764 -0.2407 -1.1561 + 5GLN HE22 90 1.798 1.926 1.362 0.0815 -0.1840 1.4526 + 5GLN C 91 1.835 2.305 1.637 0.2930 0.0894 -0.9199 + 5GLN O 92 1.916 2.208 1.605 -0.2397 -0.2381 -0.4353 + 6TRP N 93 1.880 2.420 1.686 -0.4164 0.3746 -0.0131 + 6TRP H 94 1.819 2.500 1.672 -2.1980 -0.7648 1.0687 + 6TRP CA 95 2.009 2.439 1.744 -0.1222 0.0715 0.3007 + 6TRP HA 96 2.082 2.411 1.668 -2.5750 0.9523 -2.4293 + 6TRP CB 97 2.033 2.587 1.767 -0.5089 0.0182 -0.0627 + 6TRP HB1 98 1.948 2.627 1.822 -0.3755 -0.9798 0.8996 + 6TRP HB2 99 2.029 2.631 1.668 -0.4630 -0.8204 -0.4439 + 6TRP CG 100 2.162 2.624 1.835 -0.5185 0.1998 -0.8424 + 6TRP CD1 101 2.268 2.661 1.770 -0.3338 -0.9326 0.2487 + 6TRP HD1 102 2.270 2.666 1.662 -1.0560 -0.5838 0.2477 + 6TRP NE1 103 2.366 2.691 1.855 0.5288 -0.5728 0.7138 + 6TRP HE1 104 2.458 2.727 1.834 0.6815 -0.8900 0.8268 + 6TRP CE2 105 2.326 2.674 1.988 -0.1355 -1.0867 0.0959 + 6TRP CZ2 106 2.390 2.681 2.110 -0.0223 -0.0772 0.0068 + 6TRP HZ2 107 2.493 2.711 2.118 0.0169 0.5503 -2.4993 + 6TRP CH2 108 2.319 2.650 2.227 0.4484 -0.7287 -0.4951 + 6TRP HH2 109 2.360 2.667 2.326 0.1779 -0.4456 -0.4327 + 6TRP CZ3 110 2.182 2.624 2.221 -0.1543 0.1269 -0.3014 + 6TRP HZ3 111 2.121 2.619 2.310 1.9741 2.1015 1.3504 + 6TRP CE3 112 2.119 2.607 2.098 -0.5257 0.1883 0.1247 + 6TRP HE3 113 2.017 2.571 2.101 -0.3672 -0.5102 -2.0950 + 6TRP CD2 114 2.190 2.629 1.979 0.5470 -0.2996 0.3315 + 6TRP C 115 2.037 2.352 1.872 0.4239 0.0987 0.3560 + 6TRP O 116 2.139 2.286 1.894 -0.1175 0.0325 0.2237 + 7LEU N 117 1.930 2.342 1.955 0.1692 -0.0661 0.7264 + 7LEU H 118 1.850 2.400 1.935 -0.5864 -1.2632 0.2346 + 7LEU CA 119 1.930 2.279 2.083 0.4129 -0.5378 0.3986 + 7LEU HA 120 2.021 2.311 2.135 -0.6794 0.2514 1.8485 + 7LEU CB 121 1.811 2.322 2.172 -0.0899 -0.7174 0.0627 + 7LEU HB1 122 1.720 2.301 2.117 2.4795 -2.4881 -3.7439 + 7LEU HB2 123 1.815 2.430 2.183 -0.6381 -0.8720 2.1092 + 7LEU CG 124 1.814 2.256 2.310 0.8375 -0.4696 -0.3050 + 7LEU HG 125 1.799 2.150 2.290 -1.8601 0.0495 -1.3169 + 7LEU CD1 126 1.949 2.296 2.381 -0.3362 0.0231 0.1938 + 7LEU HD11 127 1.936 2.270 2.486 -0.2536 1.9859 0.6999 + 7LEU HD12 128 2.035 2.239 2.345 -0.7957 0.2220 -1.2639 + 7LEU HD13 129 1.966 2.403 2.376 -1.2501 0.0964 -2.6074 + 7LEU CD2 130 1.705 2.313 2.399 -0.7971 -0.1801 1.1401 + 7LEU HD21 131 1.680 2.238 2.474 1.7397 -2.3053 -0.0745 + 7LEU HD22 132 1.736 2.407 2.446 -0.5319 -0.5761 1.7714 + 7LEU HD23 133 1.611 2.333 2.348 -0.0264 1.4982 0.3352 + 7LEU C 134 1.929 2.126 2.065 0.0865 -0.0733 -0.4135 + 7LEU O 135 1.999 2.059 2.141 0.2676 0.4981 -0.0511 + 8LYS N 136 1.853 2.070 1.968 -0.3590 0.0820 -0.3972 + 8LYS H 137 1.798 2.123 1.902 -0.6837 -0.8351 -0.8675 + 8LYS CA 138 1.851 1.922 1.957 0.7452 -0.4942 -0.6778 + 8LYS HA 139 1.878 1.882 2.055 1.5856 -1.1442 -1.1693 + 8LYS CB 140 1.708 1.867 1.922 -0.0585 0.2158 1.0440 + 8LYS HB1 141 1.643 1.915 1.995 -1.3352 -1.0382 0.7678 + 8LYS HB2 142 1.701 1.758 1.928 0.7025 0.0779 -0.5538 + 8LYS CG 143 1.661 1.906 1.780 0.6693 0.2761 0.0887 + 8LYS HG1 144 1.720 1.841 1.716 -1.7366 -0.0427 -1.8438 + 8LYS HG2 145 1.684 2.009 1.753 0.8282 0.3494 0.5022 + 8LYS CD 146 1.505 1.871 1.767 0.5497 -0.0215 -0.5448 + 8LYS HD1 147 1.459 1.936 1.842 3.3239 -1.0650 2.1811 + 8LYS HD2 148 1.471 1.771 1.794 -0.1828 -0.4615 -2.9850 + 8LYS CE 149 1.447 1.922 1.635 -0.6762 0.1803 -0.0892 + 8LYS HE1 150 1.486 2.024 1.633 -1.4558 0.4717 -0.4840 + 8LYS HE2 151 1.338 1.925 1.645 -0.8055 -3.4677 0.0929 + 8LYS NZ 152 1.482 1.830 1.526 -0.3981 -0.3640 0.1966 + 8LYS HZ1 153 1.431 1.743 1.522 -3.1644 1.2249 -0.4184 + 8LYS HZ2 154 1.474 1.871 1.434 -2.1265 -1.2564 -0.0662 + 8LYS HZ3 155 1.580 1.807 1.533 -0.8783 -3.2573 -1.7800 + 8LYS C 156 1.953 1.861 1.866 -0.2009 0.4899 -0.0239 + 8LYS O 157 1.990 1.749 1.878 0.1722 0.3986 -0.2709 + 9ASP N 158 2.011 1.950 1.787 0.4096 0.2529 -0.2241 + 9ASP H 159 1.988 2.048 1.801 1.4209 0.5447 -0.5870 + 9ASP CA 160 2.148 1.927 1.734 -0.1794 -1.0096 0.2157 + 9ASP HA 161 2.142 1.831 1.683 1.2673 -1.5277 0.9765 + 9ASP CB 162 2.196 2.037 1.636 0.7112 0.2942 -0.1027 + 9ASP HB1 163 2.194 2.134 1.687 -0.3998 0.9822 -1.3976 + 9ASP HB2 164 2.117 2.042 1.561 0.4408 0.5053 0.1907 + 9ASP CG 165 2.329 2.005 1.563 0.1553 0.4248 -0.4755 + 9ASP OD1 166 2.340 1.904 1.494 -0.2231 -0.3584 -0.4000 + 9ASP OD2 167 2.430 2.084 1.578 0.4167 0.5027 0.2556 + 9ASP C 168 2.248 1.905 1.853 0.1030 -0.0218 -0.3261 + 9ASP O 169 2.336 1.819 1.851 -0.2910 -0.2499 0.3530 + 10GLY N 170 2.224 1.971 1.965 0.6762 -0.0136 0.1242 + 10GLY H 171 2.141 2.029 1.959 0.4168 -0.5533 -1.7616 + 10GLY CA 172 2.290 1.956 2.095 0.3911 -1.2923 0.2538 + 10GLY HA1 173 2.381 1.897 2.082 0.3838 -1.3285 0.3647 + 10GLY HA2 174 2.221 1.895 2.155 1.7462 -1.6329 1.4964 + 10GLY C 175 2.323 2.090 2.160 0.2386 0.4802 -0.0372 + 10GLY O 176 2.349 2.086 2.276 -0.1291 -0.4966 0.7450 + 11GLY N 177 2.314 2.208 2.095 0.0311 0.4190 0.2879 + 11GLY H 178 2.294 2.207 1.996 0.1502 -1.9031 0.2700 + 11GLY CA 179 2.311 2.339 2.163 -0.0460 -0.2737 -0.5169 + 11GLY HA1 180 2.215 2.345 2.215 0.5228 -1.9372 0.7928 + 11GLY HA2 181 2.309 2.410 2.081 1.3160 -1.3023 -1.4502 + 11GLY C 182 2.433 2.366 2.256 -0.6781 0.3759 -0.1285 + 11GLY O 183 2.539 2.397 2.208 0.1800 -0.1511 0.4126 + 12PRO N 184 2.423 2.348 2.389 -0.3681 -0.7382 -0.2867 + 12PRO CD 185 2.299 2.354 2.471 -0.6170 -0.1911 0.7016 + 12PRO HD1 186 2.251 2.256 2.471 -0.5290 -0.2608 2.6161 + 12PRO HD2 187 2.231 2.432 2.438 0.0872 0.7904 1.5149 + 12PRO CG 188 2.345 2.383 2.614 -0.8579 0.1785 -0.3151 + 12PRO HG1 189 2.279 2.357 2.697 0.2793 2.0070 1.1854 + 12PRO HG2 190 2.362 2.490 2.617 2.8110 -0.3436 -0.5275 + 12PRO CB 191 2.481 2.327 2.614 1.0649 0.0451 0.1426 + 12PRO HB1 192 2.466 2.219 2.614 -0.5813 0.2590 0.8924 + 12PRO HB2 193 2.543 2.366 2.694 0.2829 1.5049 0.0516 + 12PRO CA 194 2.542 2.356 2.476 0.6617 0.1966 -0.8277 + 12PRO HA 195 2.578 2.459 2.478 0.6385 0.2381 -2.0204 + 12PRO C 196 2.656 2.261 2.435 -0.3712 0.6488 0.3163 + 12PRO O 197 2.775 2.299 2.437 -0.1758 0.1537 0.4817 + 13SER N 198 2.623 2.139 2.393 -0.0950 0.3053 -0.2375 + 13SER H 199 2.528 2.105 2.395 -0.2412 0.7539 0.6326 + 13SER CA 200 2.717 2.043 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0.3717 0.1350 0.1852 + 14SER O 219 3.009 2.434 1.978 0.3626 -0.0965 -0.9031 + 15GLY N 220 2.944 2.418 2.199 -0.5088 0.5079 -0.3292 + 15GLY H 221 2.888 2.365 2.264 -0.5245 -1.1335 -1.6437 + 15GLY CA 222 3.033 2.527 2.247 -0.1307 0.2995 0.2690 + 15GLY HA1 223 3.130 2.506 2.201 0.0323 0.1784 0.6662 + 15GLY HA2 224 3.046 2.528 2.355 0.1990 -1.9876 0.2758 + 15GLY C 225 2.989 2.665 2.207 -0.4795 0.0271 0.7101 + 15GLY O 226 3.000 2.754 2.288 -0.2859 0.1922 -0.2053 + 16ARG N 227 2.939 2.690 2.082 0.6883 0.6532 -0.4567 + 16ARG H 228 2.942 2.610 2.020 0.1711 -0.8558 1.3943 + 16ARG CA 229 2.908 2.822 2.026 0.5777 0.1057 -0.3756 + 16ARG HA 230 2.989 2.891 2.049 0.7706 0.6667 -2.5629 + 16ARG CB 231 2.898 2.814 1.874 0.3308 0.0905 0.2536 + 16ARG HB1 232 2.988 2.760 1.844 -0.1137 -0.9563 0.7758 + 16ARG HB2 233 2.906 2.910 1.822 -0.7767 -0.8299 -1.6762 + 16ARG CG 234 2.786 2.732 1.823 -0.0177 -0.0397 -0.4488 + 16ARG HG1 235 2.710 2.730 1.901 0.2563 -1.4527 -0.2044 + 16ARG HG2 236 2.818 2.629 1.808 -1.8109 -0.6459 -0.2794 + 16ARG CD 237 2.730 2.793 1.692 -0.0147 0.2696 0.3729 + 16ARG HD1 238 2.717 2.901 1.699 -3.9739 -0.3018 3.4062 + 16ARG HD2 239 2.633 2.745 1.679 0.9040 -0.9825 -2.1489 + 16ARG NE 240 2.823 2.780 1.578 0.5961 1.3316 0.1434 + 16ARG HE 241 2.912 2.736 1.596 0.7067 1.5617 0.1612 + 16ARG CZ 242 2.794 2.817 1.449 -0.6763 0.2280 0.3767 + 16ARG NH1 243 2.684 2.877 1.424 0.6247 0.3381 0.0919 + 16ARG HH11 244 2.622 2.896 1.501 1.1795 -0.7262 0.8038 + 16ARG HH12 245 2.661 2.912 1.332 -0.9873 -0.6697 0.1038 + 16ARG NH2 246 2.881 2.783 1.362 0.0999 0.1402 -0.4236 + 16ARG HH21 247 2.976 2.755 1.378 0.2358 1.0568 0.4103 + 16ARG HH22 248 2.847 2.778 1.267 0.7379 -1.8361 -0.5633 + 16ARG C 249 2.785 2.891 2.091 0.1398 -0.7753 0.7313 + 16ARG O 250 2.726 2.832 2.183 -0.5172 -0.3534 -0.3137 + 17PRO N 251 2.758 3.018 2.071 -0.4966 -0.2092 -0.1332 + 17PRO CD 252 2.836 3.109 1.994 0.8054 -0.4983 -0.1247 + 17PRO HD1 253 2.822 3.093 1.887 -1.9539 1.1506 -0.0592 + 17PRO HD2 254 2.938 3.096 2.031 1.5617 0.3542 -1.8434 + 17PRO CG 255 2.786 3.247 2.046 -0.2356 0.5754 0.4922 + 17PRO HG1 256 2.800 3.316 1.963 0.1725 -2.0873 -1.7175 + 17PRO HG2 257 2.860 3.264 2.125 -0.8117 -3.2581 1.9670 + 17PRO CB 258 2.650 3.234 2.104 0.2739 -0.1146 0.9033 + 17PRO HB1 259 2.583 3.266 2.025 0.2513 2.7224 2.0245 + 17PRO HB2 260 2.632 3.283 2.200 -2.5115 -2.1495 1.4841 + 17PRO CA 261 2.635 3.082 2.119 -0.5777 0.5658 -0.0550 + 17PRO HA 262 2.626 3.060 2.225 -2.8263 2.3748 0.1839 + 17PRO C 263 2.512 3.030 2.043 -0.1368 -0.1682 -0.1018 + 17PRO O 264 2.531 2.995 1.926 -0.4220 -0.1324 -0.4565 + 18PRO N 265 2.397 3.040 2.108 0.3226 0.2200 -0.0197 + 18PRO CD 266 2.385 3.044 2.248 0.9798 0.1239 -0.5349 + 18PRO HD1 267 2.401 3.148 2.278 -0.1140 0.4166 -0.9212 + 18PRO HD2 268 2.453 2.972 2.294 -0.8158 -1.1032 0.2383 + 18PRO CG 269 2.241 3.009 2.271 -0.8243 -0.3982 -0.9866 + 18PRO HG1 270 2.198 3.069 2.352 -0.8840 0.1214 -1.4038 + 18PRO HG2 271 2.234 2.909 2.316 0.2321 -0.0659 -0.0485 + 18PRO CB 272 2.162 3.031 2.143 -0.4415 0.3790 -0.2021 + 18PRO HB1 273 2.118 3.130 2.151 0.2187 0.6183 0.5681 + 18PRO HB2 274 2.089 2.953 2.124 0.7448 -0.5334 -1.1037 + 18PRO CA 275 2.268 3.014 2.044 -0.0434 0.0999 0.5157 + 18PRO HA 276 2.269 2.910 2.013 -1.0183 -0.1943 1.4384 + 18PRO C 277 2.240 3.113 1.929 0.4188 0.6719 0.4524 + 18PRO O 278 2.283 3.225 1.946 -0.1282 0.2295 -0.0227 + 19PRO N 279 2.163 3.087 1.829 0.5972 -0.0960 -0.1255 + 19PRO CD 280 2.084 2.968 1.807 -1.0290 1.0501 -0.6465 + 19PRO HD1 281 2.027 2.935 1.894 0.3491 0.9367 0.2408 + 19PRO HD2 282 2.146 2.892 1.760 0.9509 0.3798 2.8646 + 19PRO CG 283 1.990 3.005 1.695 -0.0903 -0.7628 0.3783 + 19PRO HG1 284 1.915 3.068 1.743 -1.2936 -2.8246 1.2401 + 19PRO HG2 285 1.954 2.923 1.634 -1.8966 -0.6106 1.2233 + 19PRO CB 286 2.076 3.098 1.609 -0.6148 -0.3746 0.1006 + 19PRO HB1 287 2.013 3.160 1.546 0.1761 0.3594 0.0280 + 19PRO HB2 288 2.147 3.038 1.552 -2.4344 -2.7868 0.2739 + 19PRO CA 289 2.156 3.175 1.712 0.4380 0.2885 -0.0078 + 19PRO HA 290 2.257 3.193 1.675 -0.1539 3.1301 -0.3998 + 19PRO C 291 2.078 3.304 1.744 0.0481 -0.2793 -0.0736 + 19PRO O 292 1.991 3.309 1.829 0.5706 0.2869 -0.4377 + 20SER N 293 2.117 3.409 1.667 0.4231 0.2464 0.2888 + 20SER H 294 2.187 3.398 1.595 -0.4690 -1.2296 -0.3918 + 20SER CA 295 2.040 3.535 1.664 -0.2840 0.7274 0.3613 + 20SER HA 296 1.933 3.513 1.673 -0.3503 0.6664 -0.5064 + 20SER CB 297 2.086 3.636 1.774 -0.0284 0.4446 -0.2641 + 20SER HB1 298 2.034 3.732 1.771 -2.8047 -1.0402 -1.2067 + 20SER HB2 299 2.192 3.659 1.760 -0.5753 3.9058 0.7054 + 20SER OG 300 2.047 3.575 1.894 0.4991 0.4855 0.3349 + 20SER HG 301 2.024 3.485 1.869 -2.6297 1.8528 -1.9467 + 20SER C 302 2.047 3.609 1.530 0.0597 -0.3618 0.4829 + 20SER OC1 303 1.949 3.673 1.492 0.4147 0.0917 -0.1419 + 20SER OC2 304 2.151 3.600 1.460 0.0057 0.1028 -0.6370 + 21SOL OW 305 0.989 1.410 4.516 -0.0457 0.3612 -0.0498 + 21SOL HW1 306 0.928 1.384 4.585 -0.1133 -1.5430 -0.7967 + 21SOL HW2 307 1.024 1.327 4.483 0.4979 1.2795 -1.8242 + 22SOL OW 308 4.349 0.121 1.807 0.2788 -0.1783 0.2903 + 22SOL HW1 309 4.306 0.147 1.888 0.6007 0.6225 0.2037 + 22SOL HW2 310 4.382 0.202 1.769 0.7135 -0.6248 -0.3138 + 23SOL OW 311 4.562 2.054 0.733 -0.0243 0.4465 -0.1103 + 23SOL HW1 312 4.547 2.014 0.647 0.5289 -0.5674 0.2593 + 23SOL HW2 313 4.535 2.145 0.722 0.0919 0.3355 -1.3714 + 24SOL OW 314 4.398 0.246 1.190 0.1710 0.4437 0.0657 + 24SOL HW1 315 4.325 0.185 1.200 0.4011 0.0518 -0.5482 + 24SOL HW2 316 4.472 0.202 1.231 0.7061 -0.4038 -1.7224 + 25SOL OW 317 1.899 2.218 1.114 0.2188 0.3369 -0.5350 + 25SOL HW1 318 1.922 2.273 1.039 1.7027 0.0372 -0.3197 + 25SOL HW2 319 1.961 2.244 1.182 -0.7913 0.2569 0.4369 + 26SOL OW 320 0.618 1.462 1.770 0.4631 -0.2490 -0.6869 + 26SOL HW1 321 0.575 1.482 1.853 0.6163 -1.4905 -0.2944 + 26SOL HW2 322 0.702 1.425 1.796 0.3202 -1.0642 -1.3949 + 27SOL OW 323 3.947 0.098 4.444 -0.5138 0.4732 0.4780 + 27SOL HW1 324 3.991 0.136 4.367 -0.9442 0.8305 0.4026 + 27SOL HW2 325 3.895 0.027 4.408 1.5371 -1.2549 0.8319 + 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2503 0.483 2.797 2.043 -0.0788 -1.0013 -0.6810 + 754SOL OW 2504 0.489 2.611 2.766 -0.6353 -0.1360 -0.0450 + 754SOL HW1 2505 0.421 2.604 2.833 0.0828 -2.0594 0.5197 + 754SOL HW2 2506 0.562 2.655 2.810 -0.4504 -0.6940 0.2062 + 755SOL OW 2507 0.075 4.052 3.470 -0.1164 -0.2354 0.4617 + 755SOL HW1 2508 0.088 4.070 3.377 -0.5940 -0.9039 0.2607 + 755SOL HW2 2509 0.110 4.129 3.514 0.1539 0.0685 -0.2682 + 756SOL OW 2510 4.281 1.228 1.549 0.0155 -0.7103 -0.5246 + 756SOL HW1 2511 4.255 1.201 1.461 0.4182 -2.5882 -0.0924 + 756SOL HW2 2512 4.369 1.191 1.560 -0.8576 -2.3025 1.4291 + 757SOL OW 2513 0.925 2.232 4.093 -0.4596 -0.0501 0.2307 + 757SOL HW1 2514 1.018 2.252 4.103 -0.6415 1.3418 -0.7367 + 757SOL HW2 2515 0.914 2.148 4.137 1.0982 0.1447 1.0322 + 758SOL OW 2516 4.554 3.734 2.719 -0.2610 0.1521 -0.5228 + 758SOL HW1 2517 4.582 3.674 2.650 1.9709 0.2838 0.2366 + 758SOL HW2 2518 4.573 3.688 2.800 -2.0923 0.3479 0.0401 + 759SOL OW 2519 1.631 2.913 3.047 -0.1998 0.2109 -0.1902 + 759SOL HW1 2520 1.559 2.895 2.988 0.5022 -2.1893 -0.3488 + 759SOL HW2 2521 1.658 3.003 3.026 -1.9225 0.4585 -1.3878 + 760SOL OW 2522 0.547 2.417 2.595 0.7319 0.5117 -0.2699 + 760SOL HW1 2523 0.572 2.379 2.679 -0.9897 -0.1968 -0.0664 + 760SOL HW2 2524 0.496 2.494 2.618 -0.6297 -0.2687 -0.6569 + 761SOL OW 2525 0.386 3.054 1.950 0.4839 -0.0107 -0.0017 + 761SOL HW1 2526 0.406 3.026 1.860 -0.2365 1.0846 -0.5206 + 761SOL HW2 2527 0.373 2.973 1.998 3.3092 -0.7019 -0.2933 + 762SOL OW 2528 0.943 3.416 3.037 -0.1043 -0.3120 0.0558 + 762SOL HW1 2529 1.000 3.349 3.000 1.2019 1.3068 -0.9149 + 762SOL HW2 2530 0.975 3.430 3.125 0.0616 -0.4601 0.0181 + 763SOL OW 2531 3.996 4.003 1.903 0.1262 -0.1387 -0.7271 + 763SOL HW1 2532 4.077 4.044 1.933 0.2614 0.6243 -2.0697 + 763SOL HW2 2533 3.954 3.970 1.983 1.7726 -0.5859 -0.0367 + 764SOL OW 2534 0.813 3.083 3.078 0.3614 -0.2147 0.1036 + 764SOL HW1 2535 0.875 3.108 3.010 -0.0137 -1.3607 -0.6812 + 764SOL HW2 2536 0.764 3.163 3.096 0.5713 0.1470 -0.8727 + 765SOL OW 2537 0.273 3.806 4.474 -0.1254 -0.1293 0.4174 + 765SOL HW1 2538 0.217 3.839 4.403 1.0802 1.6328 0.2803 + 765SOL HW2 2539 0.211 3.772 4.539 -1.2557 -1.2671 -1.2158 + 766SOL OW 2540 3.952 2.893 2.646 -0.2885 0.1120 0.1393 + 766SOL HW1 2541 3.935 2.944 2.567 1.0873 -0.2173 -0.3876 + 766SOL HW2 2542 4.045 2.906 2.664 -0.4396 -0.3403 1.3366 + 767SOL OW 2543 1.381 2.309 3.777 -0.2379 0.2369 0.2270 + 767SOL HW1 2544 1.422 2.233 3.737 -0.1054 -0.3208 1.4094 + 767SOL HW2 2545 1.451 2.374 3.783 0.4450 -0.6580 2.0946 + 768SOL OW 2546 4.185 2.427 1.542 -0.1425 0.0727 0.1239 + 768SOL HW1 2547 4.103 2.401 1.501 -0.5811 -1.0230 1.6495 + 768SOL HW2 2548 4.172 2.519 1.566 -0.7051 0.0690 -0.1665 + 769SOL OW 2549 3.038 4.251 0.026 -0.1832 -0.3535 -0.4507 + 769SOL HW1 2550 3.019 4.250 0.120 -1.0959 -0.6423 -0.6356 + 769SOL HW2 2551 2.957 4.220 -0.015 0.6232 -1.3865 -1.2713 + 770SOL OW 2552 0.538 3.569 3.065 0.4484 0.3254 0.1061 + 770SOL HW1 2553 0.466 3.506 3.069 0.0776 0.6968 -0.6422 + 770SOL HW2 2554 0.563 3.571 2.973 0.9848 0.6845 0.2586 + 771SOL OW 2555 3.599 1.871 3.020 -0.2417 0.2400 0.2603 + 771SOL HW1 2556 3.675 1.910 2.978 0.2044 -0.1713 0.6822 + 771SOL HW2 2557 3.599 1.780 2.992 0.0665 -0.0434 1.1487 + 772SOL OW 2558 0.197 2.452 2.800 -0.0611 -0.0920 0.1097 + 772SOL HW1 2559 0.156 2.495 2.875 1.3335 2.2047 -0.4001 + 772SOL HW2 2560 0.239 2.374 2.837 -0.9403 0.0349 1.3992 + 773SOL OW 2561 1.550 2.375 4.070 0.0352 -0.2657 0.3431 + 773SOL HW1 2562 1.563 2.459 4.025 -0.4422 -0.6759 -0.5603 + 773SOL HW2 2563 1.458 2.375 4.095 0.3165 -0.0039 1.4147 + 774SOL OW 2564 0.582 2.675 3.857 0.0961 0.5608 0.0208 + 774SOL HW1 2565 0.524 2.611 3.817 0.3460 0.2847 0.1052 + 774SOL HW2 2566 0.524 2.746 3.884 -0.0282 0.9472 -1.2156 + 775SOL OW 2567 0.818 4.010 2.337 0.5648 0.8874 -0.2163 + 775SOL HW1 2568 0.897 4.053 2.368 0.5772 0.7560 -0.0691 + 775SOL HW2 2569 0.750 4.036 2.399 0.9537 -0.8134 0.9677 + 776SOL OW 2570 2.088 0.035 3.681 -0.0496 -0.1678 0.1884 + 776SOL HW1 2571 2.050 0.038 3.769 -0.8125 0.5833 -0.1594 + 776SOL HW2 2572 2.043 -0.038 3.638 -0.5380 0.2187 0.0366 + 777SOL OW 2573 4.002 2.142 0.452 -0.4216 0.1974 -0.4415 + 777SOL HW1 2574 4.057 2.144 0.530 -2.1943 1.2551 0.8033 + 777SOL HW2 2575 4.064 2.128 0.379 1.2653 -0.5664 1.0950 + 778SOL OW 2576 1.508 3.410 2.905 0.4111 -0.6158 0.2012 + 778SOL HW1 2577 1.453 3.412 2.983 -0.0203 -2.0009 -0.0591 + 778SOL HW2 2578 1.452 3.445 2.836 0.0754 -1.3734 0.0819 + 779SOL OW 2579 0.728 2.957 2.730 0.4137 -0.1769 0.0424 + 779SOL HW1 2580 0.660 2.972 2.663 0.6766 0.6154 -0.0521 + 779SOL HW2 2581 0.779 2.884 2.696 -0.4438 -0.8298 0.1499 + 780SOL OW 2582 4.147 1.293 2.227 -0.3675 0.1315 -0.1707 + 780SOL HW1 2583 4.204 1.365 2.253 -0.1127 -0.2788 0.4200 + 780SOL HW2 2584 4.119 1.253 2.309 -0.4825 -0.4662 -0.4952 + 781SOL OW 2585 1.942 2.342 3.791 -0.5644 0.4711 0.3711 + 781SOL HW1 2586 1.902 2.417 3.835 -2.0832 0.5138 -1.0516 + 781SOL HW2 2587 1.891 2.331 3.711 2.1018 0.3876 -1.3881 + 782SOL OW 2588 0.981 3.018 2.818 -0.0912 -0.1220 -0.7388 + 782SOL HW1 2589 0.892 3.050 2.807 0.7567 2.0709 -1.5006 + 782SOL HW2 2590 1.036 3.091 2.790 1.9458 -1.2997 0.1075 + 783SOL OW 2591 0.720 2.704 2.911 0.7988 -0.4246 0.0882 + 783SOL HW1 2592 0.804 2.669 2.881 0.7752 -0.1430 -0.3025 + 783SOL HW2 2593 0.740 2.792 2.943 0.7655 -0.5982 0.5883 + 784SOL OW 2594 1.666 1.946 2.543 -0.0554 -0.1365 -0.4142 + 784SOL HW1 2595 1.650 1.854 2.562 1.4975 -0.7548 -1.8652 + 784SOL HW2 2596 1.582 1.979 2.513 -1.2247 -0.4367 2.3971 + 785SOL OW 2597 2.423 4.433 4.003 0.0944 -0.4064 -0.3766 + 785SOL HW1 2598 2.471 4.492 4.061 -0.3678 -0.9479 0.5831 + 785SOL HW2 2599 2.480 4.357 3.994 1.0716 0.5369 -2.3166 + 786SOL OW 2600 0.746 4.221 4.294 0.1341 -0.0299 0.1415 + 786SOL HW1 2601 0.782 4.308 4.275 -1.7871 1.1928 1.8851 + 786SOL HW2 2602 0.779 4.199 4.381 -0.5278 -0.4170 0.2994 + 787SOL OW 2603 0.878 2.608 1.677 0.1607 -0.3766 -0.2763 + 787SOL HW1 2604 0.860 2.616 1.771 -0.0818 0.0187 -0.3551 + 787SOL HW2 2605 0.806 2.554 1.643 0.5347 -0.9610 -0.1454 + 788SOL OW 2606 4.569 3.131 2.613 0.5341 0.5022 -0.3511 + 788SOL HW1 2607 4.529 3.058 2.564 -0.7169 0.5540 0.5872 + 788SOL HW2 2608 4.615 3.089 2.685 -0.6774 0.6626 0.5314 + 789SOL OW 2609 0.941 2.649 2.702 -0.1733 0.1249 -0.1792 + 789SOL HW1 2610 0.934 2.653 2.606 -0.1356 -0.7183 -0.2272 + 789SOL HW2 2611 0.967 2.558 2.719 0.5338 0.4748 0.5902 + 790SOL OW 2612 1.319 3.025 3.072 -0.0066 0.0300 -0.2306 + 790SOL HW1 2613 1.326 2.951 3.013 2.1743 -0.2017 0.2984 + 790SOL HW2 2614 1.356 3.098 3.023 -0.5560 0.4113 -0.0899 + 791SOL OW 2615 1.964 2.859 3.768 -0.3537 0.3306 -0.0566 + 791SOL HW1 2616 1.959 2.951 3.795 0.1659 0.1446 0.6876 + 791SOL HW2 2617 2.005 2.862 3.682 2.9949 0.5872 1.4427 + 792SOL OW 2618 1.277 2.799 1.131 -0.2898 -0.0652 -0.2044 + 792SOL HW1 2619 1.318 2.822 1.047 1.3439 -0.1085 0.5631 + 792SOL HW2 2620 1.293 2.705 1.140 -0.6247 -0.0951 0.0673 + 793SOL OW 2621 1.170 2.665 3.894 -0.2981 0.0980 -0.3599 + 793SOL HW1 2622 1.182 2.759 3.902 0.6347 -0.1485 1.5086 + 793SOL HW2 2623 1.076 2.653 3.885 -0.5915 1.1322 1.1147 + 794SOL OW 2624 1.412 3.363 3.143 -0.2735 0.0147 -0.1813 + 794SOL HW1 2625 1.360 3.348 3.222 -0.1404 -3.1844 -0.6425 + 794SOL HW2 2626 1.503 3.357 3.172 -0.1482 2.5163 0.0535 + 795SOL OW 2627 4.229 3.714 1.787 -0.7013 -0.1324 -0.3997 + 795SOL HW1 2628 4.295 3.721 1.718 -0.1752 -3.1279 -0.2800 + 795SOL HW2 2629 4.271 3.751 1.865 0.2425 -0.5353 -0.7128 + 796SOL OW 2630 1.752 3.542 2.623 -0.1283 -0.2712 0.3395 + 796SOL HW1 2631 1.678 3.497 2.582 0.2628 -1.4433 0.8942 + 796SOL HW2 2632 1.830 3.502 2.584 0.2323 -0.2399 1.0112 + 797SOL OW 2633 4.052 2.397 3.335 -0.6186 -0.0139 -0.4057 + 797SOL HW1 2634 4.089 2.485 3.341 1.4380 -0.9773 2.6946 + 797SOL HW2 2635 3.997 2.390 3.413 1.0637 -2.2266 0.6158 + 798SOL OW 2636 4.512 1.316 2.543 0.6335 0.0103 -0.3867 + 798SOL HW1 2637 4.443 1.276 2.491 0.1475 -0.0183 0.2787 + 798SOL HW2 2638 4.517 1.262 2.622 0.6430 0.6749 0.0743 + 799SOL OW 2639 1.931 3.089 2.791 0.2821 -0.0428 0.2673 + 799SOL HW1 2640 1.934 3.005 2.837 0.3598 -0.1081 0.1421 + 799SOL HW2 2641 1.976 3.150 2.850 -2.7995 0.6956 2.0117 + 800SOL OW 2642 4.174 2.619 3.514 0.0939 0.0671 -0.0011 + 800SOL HW1 2643 4.242 2.635 3.579 0.7542 -0.5868 -0.5240 + 800SOL HW2 2644 4.139 2.706 3.495 -0.7261 0.1723 1.8797 + 801SOL OW 2645 1.128 3.422 1.743 0.1350 0.2404 0.2874 + 801SOL HW1 2646 1.146 3.511 1.713 1.7048 -0.3946 -0.7745 + 801SOL HW2 2647 1.169 3.417 1.829 -0.6134 0.7788 0.6716 + 802SOL OW 2648 4.198 2.058 2.996 -0.0905 0.1316 -0.2228 + 802SOL HW1 2649 4.140 2.132 3.015 -1.6383 -1.7614 2.7249 + 802SOL HW2 2650 4.274 2.072 3.054 0.8674 0.7559 -1.5827 + 803SOL OW 2651 2.260 4.224 1.715 -0.0927 0.8993 -0.1737 + 803SOL HW1 2652 2.238 4.155 1.777 2.0250 0.4739 0.1406 + 803SOL HW2 2653 2.180 4.275 1.706 -0.9481 -0.1201 1.5071 + 804SOL OW 2654 0.904 4.443 3.065 -0.1181 -0.4127 -0.0513 + 804SOL HW1 2655 0.989 4.486 3.060 -0.8169 1.0402 0.1313 + 804SOL HW2 2656 0.923 4.349 3.063 1.5681 -0.1127 1.3630 + 805SOL OW 2657 4.152 0.796 3.219 -0.2385 0.3397 0.2280 + 805SOL HW1 2658 4.187 0.716 3.257 -1.4699 -0.4038 -0.1837 + 805SOL HW2 2659 4.122 0.847 3.294 -1.7988 -0.7102 0.3204 + 806SOL OW 2660 1.664 0.674 2.199 0.7762 0.5825 0.2820 + 806SOL HW1 2661 1.714 0.698 2.277 1.2295 2.4732 -0.5558 + 806SOL HW2 2662 1.692 0.736 2.132 -0.0822 -0.5978 -1.2173 + 807SOL OW 2663 0.372 2.489 2.222 0.4091 0.4362 -0.2456 + 807SOL HW1 2664 0.446 2.440 2.260 0.5157 0.9948 0.2736 + 807SOL HW2 2665 0.355 2.446 2.139 0.4548 -0.5504 0.2447 + 808SOL OW 2666 1.837 2.053 3.124 -0.5363 -0.3733 0.2968 + 808SOL HW1 2667 1.873 2.103 3.197 0.9541 0.8918 -1.2512 + 808SOL HW2 2668 1.803 2.119 3.064 -0.5350 -1.3186 -0.7576 + 809SOL OW 2669 0.436 1.587 1.978 -0.0276 -0.0169 0.1220 + 809SOL HW1 2670 0.432 1.681 1.957 0.5899 -0.2690 -1.1987 + 809SOL HW2 2671 0.363 1.549 1.929 0.7888 -0.4634 -0.7796 + 810SOL OW 2672 4.339 1.495 3.342 -0.0999 0.3284 0.0047 + 810SOL HW1 2673 4.262 1.447 3.312 1.2785 -0.7961 -1.8507 + 810SOL HW2 2674 4.405 1.478 3.275 1.7111 1.4338 1.4647 + 811SOL OW 2675 0.612 3.364 2.545 0.5652 -0.0067 -0.0163 + 811SOL HW1 2676 0.580 3.342 2.633 -0.9635 -0.0340 -0.5701 + 811SOL HW2 2677 0.538 3.346 2.487 1.8573 -0.8564 -1.4379 + 812SOL OW 2678 1.543 2.191 4.399 0.2365 0.0391 0.0200 + 812SOL HW1 2679 1.605 2.254 4.436 -0.3587 0.0933 0.9366 + 812SOL HW2 2680 1.504 2.237 4.325 2.0510 -0.3688 -1.2177 + 813SOL OW 2681 1.009 2.620 3.203 -0.0253 -0.4117 -1.1486 + 813SOL HW1 2682 1.008 2.543 3.146 -4.5763 -0.0071 -1.7989 + 813SOL HW2 2683 1.040 2.691 3.146 -0.6187 -0.7955 -1.9588 + 814SOL OW 2684 0.233 2.876 2.293 0.3561 0.1519 0.1937 + 814SOL HW1 2685 0.180 2.955 2.297 -0.1265 -0.1673 0.0735 + 814SOL HW2 2686 0.280 2.882 2.210 -0.5814 -0.2687 -0.3680 + 815SOL OW 2687 3.924 1.253 1.788 0.2739 -0.0680 0.0150 + 815SOL HW1 2688 4.013 1.233 1.818 -0.0994 -1.2385 0.3648 + 815SOL HW2 2689 3.936 1.310 1.712 1.3774 -1.8126 -1.1442 + 816SOL OW 2690 1.274 3.681 2.618 -0.2716 -0.0707 0.3490 + 816SOL HW1 2691 1.351 3.738 2.615 0.5571 -1.1828 0.0208 + 816SOL HW2 2692 1.218 3.720 2.684 -1.0105 2.7422 -1.8509 + 817SOL OW 2693 4.345 0.814 1.557 -0.3240 -0.1254 -0.1397 + 817SOL HW1 2694 4.414 0.869 1.520 -1.2861 0.2930 -1.3870 + 817SOL HW2 2695 4.264 0.856 1.527 -1.0852 -1.4184 0.0914 + 818SOL OW 2696 0.911 0.573 3.313 -0.3497 0.0405 0.0392 + 818SOL HW1 2697 0.976 0.522 3.265 0.2996 0.5849 0.3348 + 818SOL HW2 2698 0.934 0.664 3.296 -1.0649 0.2413 0.1117 + 819SOL OW 2699 0.650 2.443 1.664 0.1246 -0.8354 -0.3948 + 819SOL HW1 2700 0.677 2.354 1.687 0.4488 -0.6525 -0.0514 + 819SOL HW2 2701 0.570 2.458 1.715 0.9625 -0.3521 0.8148 + 820SOL OW 2702 0.690 3.327 3.070 -0.1260 0.2057 0.2725 + 820SOL HW1 2703 0.785 3.334 3.063 -0.1027 -1.5620 -1.7377 + 820SOL HW2 2704 0.659 3.417 3.076 1.5919 0.8415 -0.1699 + 821SOL OW 2705 4.006 1.582 3.165 0.4527 0.1634 -0.2982 + 821SOL HW1 2706 3.927 1.613 3.120 0.4783 -0.4460 -0.7761 + 821SOL HW2 2707 3.992 1.605 3.257 -0.6587 -0.6939 -0.2366 + 822SOL OW 2708 1.015 2.859 2.443 -0.0561 0.1389 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0.253 3.513 0.2794 -0.5841 0.0244 + 1196SOL HW2 3832 3.981 0.161 3.399 -0.7502 -0.0001 -0.1309 + 1197SOL OW 3833 2.807 0.323 0.064 0.4776 -0.4377 0.1047 + 1197SOL HW1 3834 2.796 0.270 -0.015 -0.4120 1.3123 -0.9793 + 1197SOL HW2 3835 2.901 0.341 0.068 0.6111 -1.0536 -0.1892 + 1198SOL OW 3836 3.236 3.866 1.855 -0.0343 0.1521 -0.3459 + 1198SOL HW1 3837 3.287 3.847 1.933 -0.8767 0.2475 0.2410 + 1198SOL HW2 3838 3.294 3.846 1.782 0.5556 -0.5019 0.3027 + 1199SOL OW 3839 4.409 4.266 2.417 -0.8494 -0.5227 1.0703 + 1199SOL HW1 3840 4.396 4.262 2.323 0.4250 -2.3962 0.9441 + 1199SOL HW2 3841 4.321 4.262 2.454 -1.5248 2.6518 -0.0626 + 1200SOL OW 3842 1.333 0.203 2.543 0.3455 -1.1526 -0.0691 + 1200SOL HW1 3843 1.365 0.218 2.632 2.2375 -0.9371 -0.7610 + 1200SOL HW2 3844 1.383 0.127 2.512 -0.1251 -1.0803 -1.0193 + 1201SOL OW 3845 4.443 3.431 2.949 0.0659 0.0484 -0.4837 + 1201SOL HW1 3846 4.357 3.394 2.932 0.4631 -2.3452 2.2575 + 1201SOL HW2 3847 4.505 3.365 2.917 0.8086 -0.6952 2.3329 + 1202SOL OW 3848 3.445 1.503 1.974 -0.1297 0.6478 0.0652 + 1202SOL HW1 3849 3.355 1.471 1.962 0.2625 -0.0006 -1.2355 + 1202SOL HW2 3850 3.480 1.449 2.045 -1.2924 2.0571 1.7832 + 1203SOL OW 3851 0.391 3.080 3.590 0.2654 0.1344 0.4603 + 1203SOL HW1 3852 0.413 3.099 3.499 -0.3747 1.0285 0.4898 + 1203SOL HW2 3853 0.476 3.073 3.634 0.5821 4.0756 0.6682 + 1204SOL OW 3854 2.150 0.550 3.924 0.4983 -1.0563 -0.0750 + 1204SOL HW1 3855 2.150 0.508 3.838 -0.1649 -0.4250 -0.3856 + 1204SOL HW2 3856 2.239 0.536 3.957 1.1489 -0.1746 -1.4108 + 1205SOL OW 3857 4.283 0.397 3.566 0.1269 0.8438 0.8768 + 1205SOL HW1 3858 4.371 0.368 3.591 0.1167 0.9444 1.0323 + 1205SOL HW2 3859 4.233 0.393 3.648 0.1163 1.2738 0.8936 + 1206SOL OW 3860 0.189 0.549 0.320 0.4001 -0.1087 0.0583 + 1206SOL HW1 3861 0.137 0.503 0.256 -0.6845 1.1097 0.0486 + 1206SOL HW2 3862 0.186 0.641 0.293 -0.1276 0.4305 1.8676 + 1207SOL OW 3863 0.256 3.165 1.428 0.5147 0.1831 0.0831 + 1207SOL HW1 3864 0.247 3.229 1.499 0.1570 1.4271 -1.0609 + 1207SOL HW2 3865 0.339 3.122 1.445 0.1237 0.0147 1.6267 + 1208SOL OW 3866 1.518 0.400 3.431 0.4266 -0.2424 0.1750 + 1208SOL HW1 3867 1.435 0.382 3.475 -0.1201 0.0580 -0.7167 + 1208SOL HW2 3868 1.515 0.345 3.352 0.1051 1.4007 -0.9764 + 1209SOL OW 3869 0.252 4.254 1.617 0.0943 -0.2809 0.7072 + 1209SOL HW1 3870 0.308 4.186 1.653 2.5954 1.1493 -0.3900 + 1209SOL HW2 3871 0.303 4.334 1.624 -0.4601 0.5392 -3.2271 + 1210SOL OW 3872 0.267 3.045 0.290 -0.3712 0.1811 -0.4345 + 1210SOL HW1 3873 0.314 2.970 0.253 1.6537 0.4869 1.4383 + 1210SOL HW2 3874 0.279 3.115 0.226 1.8799 0.2909 0.0732 + 1211SOL OW 3875 2.547 3.546 3.061 -0.4597 -0.0558 -0.0793 + 1211SOL HW1 3876 2.586 3.598 3.132 0.5032 0.5800 -1.0551 + 1211SOL HW2 3877 2.453 3.550 3.078 -0.2205 -0.2490 1.3909 + 1212SOL OW 3878 0.653 0.165 3.292 -0.0616 0.0845 -0.0078 + 1212SOL HW1 3879 0.700 0.096 3.338 -0.1956 -0.0933 -0.1344 + 1212SOL HW2 3880 0.670 0.244 3.343 -0.2462 -0.1198 0.3739 + 1213SOL OW 3881 1.391 3.603 3.552 -0.0328 -0.0958 -0.2735 + 1213SOL HW1 3882 1.439 3.560 3.623 1.4543 0.8395 -0.6892 + 1213SOL HW2 3883 1.455 3.611 3.481 -1.1092 0.2311 -1.2139 + 1214SOL OW 3884 0.442 3.124 3.322 -0.1146 -0.3072 0.0702 + 1214SOL HW1 3885 0.385 3.053 3.293 -0.1007 -0.5391 0.6201 + 1214SOL HW2 3886 0.530 3.098 3.292 -0.2370 -0.1187 -0.4638 + 1215SOL OW 3887 1.030 4.118 2.826 0.5204 -0.1184 -0.3004 + 1215SOL HW1 3888 1.120 4.110 2.794 0.9842 1.5408 0.5376 + 1215SOL HW2 3889 1.036 4.094 2.919 -0.1571 -1.3397 -0.5682 + 1216SOL OW 3890 0.583 3.622 2.798 0.8880 0.6627 0.6364 + 1216SOL HW1 3891 0.580 3.629 2.703 -0.7624 0.4621 0.6527 + 1216SOL HW2 3892 0.523 3.689 2.830 0.0148 -0.4633 1.4529 + 1217SOL OW 3893 2.611 0.171 1.001 0.1473 -0.1529 0.4949 + 1217SOL HW1 3894 2.531 0.119 1.011 0.1263 0.0382 1.4643 + 1217SOL HW2 3895 2.622 0.212 1.087 0.4496 1.0239 -0.1076 + 1218SOL OW 3896 0.397 3.905 3.203 -0.1377 -0.0106 -0.2373 + 1218SOL HW1 3897 0.437 3.892 3.117 -1.1762 0.6057 -0.8258 + 1218SOL HW2 3898 0.445 3.978 3.241 -2.8575 2.9986 -2.3475 + 1219SOL OW 3899 1.684 3.539 1.950 0.3933 -0.2735 -0.1051 + 1219SOL HW1 3900 1.721 3.481 1.883 0.0416 0.4209 -0.9143 + 1219SOL HW2 3901 1.672 3.622 1.905 0.2034 0.2215 0.8482 + 1220SOL OW 3902 4.325 3.763 1.381 0.4942 -0.1662 0.8217 + 1220SOL HW1 3903 4.362 3.771 1.469 0.7595 -0.7525 0.7671 + 1220SOL HW2 3904 4.283 3.847 1.365 0.4677 -0.0470 1.4985 + 1221SOL OW 3905 0.764 4.228 2.085 -0.0303 -0.0006 0.6202 + 1221SOL HW1 3906 0.799 4.278 2.158 1.5791 0.1209 -0.2212 + 1221SOL HW2 3907 0.680 4.195 2.117 -0.7209 2.4944 1.4919 + 1222SOL OW 3908 4.196 3.421 1.918 -0.0691 -0.6049 -0.2010 + 1222SOL HW1 3909 4.182 3.358 1.988 -1.3078 0.0777 0.1864 + 1222SOL HW2 3910 4.262 3.482 1.953 -1.8588 0.6873 1.0458 + 1223SOL OW 3911 0.431 0.431 0.077 0.0649 0.8330 0.4102 + 1223SOL HW1 3912 0.497 0.402 0.140 0.6962 1.2820 -0.0359 + 1223SOL HW2 3913 0.444 0.525 0.071 -0.9780 1.0018 0.7153 + 1224SOL OW 3914 0.439 0.181 1.752 0.0885 -0.2875 -0.7965 + 1224SOL HW1 3915 0.484 0.262 1.775 -1.2081 0.0855 0.5171 + 1224SOL HW2 3916 0.407 0.195 1.663 -0.6083 0.8659 -0.3675 + 1225SOL OW 3917 1.264 4.236 3.922 -0.3844 0.5188 -0.7637 + 1225SOL HW1 3918 1.226 4.174 3.859 0.6723 -0.7885 -0.1262 + 1225SOL HW2 3919 1.233 4.205 4.007 -0.5352 1.3708 -0.5054 + 1226SOL OW 3920 1.212 3.440 2.203 -0.3061 0.3453 0.5797 + 1226SOL HW1 3921 1.186 3.501 2.134 -0.0044 2.6463 2.3993 + 1226SOL HW2 3922 1.306 3.427 2.190 -0.1507 1.1719 0.8209 + 1227SOL OW 3923 0.047 3.227 2.926 0.5938 0.5972 0.2283 + 1227SOL HW1 3924 0.021 3.173 3.001 0.3452 0.0031 -0.2870 + 1227SOL HW2 3925 0.085 3.165 2.864 0.2313 0.9996 -0.3965 + 1228SOL OW 3926 2.388 4.425 3.197 -0.2986 -0.1030 0.0860 + 1228SOL HW1 3927 2.381 4.334 3.170 0.8812 -0.3064 0.4737 + 1228SOL HW2 3928 2.382 4.475 3.115 0.8330 -0.6124 -0.3110 + 1229SOL OW 3929 2.827 2.806 3.070 -0.3711 0.3078 -0.6969 + 1229SOL HW1 3930 2.819 2.902 3.076 0.9913 0.4133 -0.4749 + 1229SOL HW2 3931 2.840 2.778 3.161 1.7298 0.1534 -1.0347 + 1230SOL OW 3932 3.786 1.627 2.478 0.1106 -0.7382 0.6476 + 1230SOL HW1 3933 3.758 1.687 2.409 -0.7290 -1.0123 0.7421 + 1230SOL HW2 3934 3.778 1.540 2.440 1.1254 -0.8055 0.5813 + 1231SOL OW 3935 1.799 3.879 4.216 0.1611 0.0525 -0.4355 + 1231SOL HW1 3936 1.790 3.783 4.216 1.9774 -0.1372 -0.3272 + 1231SOL HW2 3937 1.874 3.895 4.274 0.1349 1.5139 -0.8130 + 1232SOL OW 3938 0.049 3.810 3.211 -0.0783 0.3865 -0.0081 + 1232SOL HW1 3939 0.114 3.880 3.204 -0.6579 1.1710 2.1495 + 1232SOL HW2 3940 -0.035 3.855 3.201 -0.4312 -0.0730 0.8610 + 1233SOL OW 3941 4.532 4.160 2.845 0.0984 0.4436 0.3330 + 1233SOL HW1 3942 4.523 4.137 2.752 0.6396 0.2675 0.3261 + 1233SOL HW2 3943 4.457 4.118 2.887 1.1682 -1.4940 0.3508 + 1234SOL OW 3944 0.274 0.315 2.334 -0.4076 0.2135 -0.2118 + 1234SOL HW1 3945 0.261 0.409 2.324 0.8834 0.8224 2.9701 + 1234SOL HW2 3946 0.203 0.287 2.391 0.1585 -0.4120 0.1924 + 1235SOL OW 3947 0.635 4.037 2.567 -0.3402 0.5196 0.0631 + 1235SOL HW1 3948 0.584 4.067 2.642 -0.3928 -0.8803 0.6009 + 1235SOL HW2 3949 0.714 4.000 2.606 -0.3355 -0.1480 -0.5821 + 1236SOL OW 3950 0.866 3.717 2.334 -0.3685 0.1905 -0.2659 + 1236SOL HW1 3951 0.953 3.696 2.367 -0.4180 1.3507 0.6479 + 1236SOL HW2 3952 0.847 3.804 2.371 -2.0393 -0.1927 -0.1941 + 1237SOL OW 3953 0.247 0.292 4.512 0.3769 0.1430 -0.0804 + 1237SOL HW1 3954 0.241 0.197 4.522 0.2725 0.1488 -0.0926 + 1237SOL HW2 3955 0.305 0.321 4.583 -0.3486 0.1846 0.4981 + 1238SOL OW 3956 0.027 3.719 0.477 -0.6191 0.6508 -0.2218 + 1238SOL HW1 3957 0.044 3.725 0.571 -0.6505 -0.8269 -0.1033 + 1238SOL HW2 3958 -0.019 3.636 0.467 0.8099 0.0082 -1.7282 + 1239SOL OW 3959 1.814 0.378 3.909 0.1679 -0.2078 -0.4680 + 1239SOL HW1 3960 1.909 0.387 3.905 0.1703 -0.2993 -0.6284 + 1239SOL HW2 3961 1.784 0.399 3.821 0.0320 -0.0916 -0.3929 + 1240SOL OW 3962 2.185 4.314 3.874 -0.3700 0.1175 -0.0731 + 1240SOL HW1 3963 2.202 4.267 3.792 1.8325 1.6505 -0.5650 + 1240SOL HW2 3964 2.244 4.273 3.937 -2.1810 -1.1652 0.8048 + 1241SOL OW 3965 1.296 0.608 4.147 0.1647 -0.3781 0.5506 + 1241SOL HW1 3966 1.348 0.613 4.067 -1.1882 0.2435 -0.3034 + 1241SOL HW2 3967 1.245 0.689 4.148 0.1685 -0.3728 2.0532 + 1242SOL OW 3968 1.435 0.028 3.424 -0.7961 -0.3110 0.3547 + 1242SOL HW1 3969 1.436 -0.063 3.394 0.5242 0.2346 -1.2982 + 1242SOL HW2 3970 1.361 0.068 3.377 -1.1433 -0.4214 0.7987 + 1243SOL OW 3971 1.210 4.538 0.370 0.1078 -0.0438 0.6044 + 1243SOL HW1 3972 1.203 4.505 0.460 -1.5379 -1.4262 -0.0152 + 1243SOL HW2 3973 1.257 4.621 0.379 1.3737 -0.9366 2.5627 + 1244SOL OW 3974 2.554 0.176 4.371 -0.2187 -0.9147 -0.2703 + 1244SOL HW1 3975 2.531 0.226 4.449 -0.8835 -1.2147 -0.2739 + 1244SOL HW2 3976 2.650 0.179 4.368 -0.2233 -0.2644 0.1346 + 1245SOL OW 3977 4.338 0.064 0.785 -0.1583 -0.7448 -0.1223 + 1245SOL HW1 3978 4.306 0.112 0.708 -1.4593 0.8331 1.3650 + 1245SOL HW2 3979 4.416 0.113 0.812 -1.6225 0.7244 1.5385 + 1246SOL OW 3980 2.252 3.817 0.619 0.7584 0.1540 1.2510 + 1246SOL HW1 3981 2.252 3.733 0.665 0.0645 0.1095 1.1758 + 1246SOL HW2 3982 2.229 3.881 0.686 -2.9197 -0.2233 0.4474 + 1247SOL OW 3983 0.156 4.167 3.999 0.1531 0.2458 0.1004 + 1247SOL HW1 3984 0.065 4.193 4.012 0.3249 0.4473 0.8775 + 1247SOL HW2 3985 0.205 4.215 4.065 0.6796 -0.8000 0.4749 + 1248SOL OW 3986 0.607 0.803 4.331 -0.3115 0.3340 -0.2391 + 1248SOL HW1 3987 0.536 0.741 4.313 0.4058 -0.7086 0.3941 + 1248SOL HW2 3988 0.563 0.883 4.359 -1.2834 0.4367 -2.0375 + 1249SOL OW 3989 3.492 3.176 4.352 -0.2409 0.0448 -0.3575 + 1249SOL HW1 3990 3.587 3.188 4.356 -0.3201 0.4035 0.5497 + 1249SOL HW2 3991 3.481 3.083 4.333 0.3166 0.6272 -3.9344 + 1250SOL OW 3992 1.621 3.005 0.005 0.0393 0.4528 -0.2494 + 1250SOL HW1 3993 1.630 2.933 -0.057 -0.0536 0.4376 -0.2445 + 1250SOL HW2 3994 1.553 2.976 0.067 1.3838 -0.2920 0.9172 + 1251SOL OW 3995 1.689 0.730 3.870 0.8203 0.4094 0.0474 + 1251SOL HW1 3996 1.721 0.697 3.786 -1.4834 -1.3489 -0.1743 + 1251SOL HW2 3997 1.654 0.817 3.850 -0.7299 -0.4397 -1.0712 + 1252SOL OW 3998 4.498 3.176 3.439 -0.4765 -0.5190 0.2768 + 1252SOL HW1 3999 4.560 3.187 3.367 -0.6831 -0.4899 0.1040 + 1252SOL HW2 4000 4.441 3.252 3.434 -1.5293 -1.3461 -0.5559 + 1253SOL OW 4001 0.283 4.255 3.051 0.3020 -0.3901 -0.5050 + 1253SOL HW1 4002 0.369 4.245 3.011 0.1423 0.3466 -1.0373 + 1253SOL HW2 4003 0.264 4.348 3.045 -1.1394 -0.7453 -1.6537 + 1254SOL OW 4004 0.400 4.038 0.846 0.6715 0.3905 0.1525 + 1254SOL HW1 4005 0.480 3.989 0.865 0.2731 0.2369 1.4777 + 1254SOL HW2 4006 0.383 4.089 0.926 -2.8356 -2.7467 1.5340 + 1255SOL OW 4007 0.294 1.012 0.877 0.0716 -0.5946 -0.3430 + 1255SOL HW1 4008 0.314 1.023 0.784 -0.8473 0.4959 -0.4251 + 1255SOL HW2 4009 0.378 1.023 0.922 0.6008 -1.6157 -1.0739 + 1256SOL OW 4010 1.268 0.235 0.496 -0.5327 0.6300 0.2157 + 1256SOL HW1 4011 1.187 0.234 0.547 -0.3217 2.7751 0.6318 + 1256SOL HW2 4012 1.247 0.288 0.419 -0.9489 -2.8270 -2.1764 + 1257SOL OW 4013 1.172 3.811 0.225 -0.1359 -0.1953 0.5910 + 1257SOL HW1 4014 1.242 3.758 0.263 -0.0877 0.9964 2.2039 + 1257SOL HW2 4015 1.203 3.831 0.136 1.7098 0.5357 1.3644 + 1258SOL OW 4016 0.642 0.225 4.556 0.1325 0.3445 -0.1199 + 1258SOL HW1 4017 0.696 0.224 4.634 -1.8409 -1.2972 1.2844 + 1258SOL HW2 4018 0.662 0.143 4.511 0.5824 0.8582 -0.8719 + 1259SOL OW 4019 0.418 3.484 0.424 0.4799 -0.3540 0.4459 + 1259SOL HW1 4020 0.428 3.392 0.449 0.0804 -0.4780 0.1550 + 1259SOL HW2 4021 0.496 3.503 0.372 -0.0692 -0.8986 -0.5826 + 1260SOL OW 4022 1.163 3.318 4.506 -0.2130 -0.5864 -0.2361 + 1260SOL HW1 4023 1.070 3.324 4.482 -0.7577 -3.0868 1.0572 + 1260SOL HW2 4024 1.197 3.249 4.450 0.6833 -0.2292 -0.1313 + 1261SOL OW 4025 1.540 0.972 3.784 0.4744 -0.1696 -0.1566 + 1261SOL HW1 4026 1.465 0.995 3.838 0.4163 0.0053 -0.3089 + 1261SOL HW2 4027 1.600 1.046 3.791 -0.0073 0.3303 -1.1706 + 1262SOL OW 4028 2.126 3.638 4.292 -0.4467 0.2691 -0.1158 + 1262SOL HW1 4029 2.212 3.626 4.333 0.3717 1.1920 -1.5314 + 1262SOL HW2 4030 2.067 3.652 4.366 0.3914 -1.5777 0.9483 + 1263SOL OW 4031 4.409 2.865 3.235 -0.9210 0.0999 -0.2720 + 1263SOL HW1 4032 4.500 2.884 3.213 -0.1686 -0.5368 2.1471 + 1263SOL HW2 4033 4.389 2.785 3.186 -0.0948 0.1209 -0.6478 + 1264SOL OW 4034 0.684 4.457 3.767 -0.2760 -0.5941 -0.3854 + 1264SOL HW1 4035 0.624 4.386 3.744 -2.1453 0.0031 2.3696 + 1264SOL HW2 4036 0.678 4.519 3.694 -2.7526 -0.7213 -0.3251 + 1265SOL OW 4037 0.281 3.831 3.444 -0.0232 -1.0209 0.1578 + 1265SOL HW1 4038 0.325 3.841 3.360 0.0357 2.7198 0.5215 + 1265SOL HW2 4039 0.206 3.891 3.438 0.2938 -0.2729 2.9177 + 1266SOL OW 4040 1.332 4.058 4.553 -0.0111 -0.1003 -0.1891 + 1266SOL HW1 4041 1.359 4.090 4.639 0.7183 -0.0056 -0.4503 + 1266SOL HW2 4042 1.403 4.001 4.525 -0.5656 -0.6712 -0.4330 + 1267SOL OW 4043 1.912 4.476 2.240 0.3961 0.1823 -0.3675 + 1267SOL HW1 4044 1.955 4.529 2.173 1.2782 -1.9357 -1.5569 + 1267SOL HW2 4045 1.897 4.391 2.197 0.3702 -1.0006 1.8931 + 1268SOL OW 4046 4.175 2.765 2.911 0.3731 0.3987 -0.2990 + 1268SOL HW1 4047 4.083 2.790 2.920 0.6130 1.3896 -0.5187 + 1268SOL HW2 4048 4.172 2.671 2.895 -0.4681 -0.0097 2.0231 + 1269SOL OW 4049 2.132 4.545 4.518 0.1182 0.1956 -0.8855 + 1269SOL HW1 4050 2.042 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HW2 4084 1.438 3.670 4.065 0.7470 0.3147 -0.2696 + 1281SOL OW 4085 1.635 4.095 4.181 0.0630 -0.2557 0.1739 + 1281SOL HW1 4086 1.620 4.089 4.087 -1.7852 -0.8667 0.4832 + 1281SOL HW2 4087 1.674 4.011 4.204 -1.7253 -1.0735 0.3179 + 1282SOL OW 4088 2.989 3.918 4.240 -0.1393 -0.1829 0.3459 + 1282SOL HW1 4089 2.925 3.942 4.173 1.9436 -0.0586 -1.6698 + 1282SOL HW2 4090 2.954 3.956 4.321 -3.1973 -1.1792 -0.4447 + 1283SOL OW 4091 1.466 3.508 3.824 0.3133 -0.4043 0.3399 + 1283SOL HW1 4092 1.466 3.423 3.867 -1.9245 0.2340 1.7141 + 1283SOL HW2 4093 1.452 3.571 3.896 1.9651 1.1419 -0.6328 + 1284SOL OW 4094 1.496 3.300 3.988 0.4085 -0.1302 0.0451 + 1284SOL HW1 4095 1.455 3.297 4.074 0.3451 -0.0786 0.0166 + 1284SOL HW2 4096 1.590 3.310 4.006 0.5315 -1.3313 0.1281 + 1285SOL OW 4097 1.172 2.344 0.883 -0.4537 0.3180 -0.0385 + 1285SOL HW1 4098 1.123 2.365 0.962 -1.6389 -0.4371 -0.5764 + 1285SOL HW2 4099 1.259 2.318 0.915 -0.7756 0.4690 0.9701 + 1286SOL OW 4100 2.006 0.441 2.184 0.0380 -0.2056 -0.3905 + 1286SOL HW1 4101 2.070 0.376 2.212 0.7040 1.0600 1.1241 + 1286SOL HW2 4102 1.922 0.406 2.212 0.1645 -1.3084 -1.3199 + 1287SOL OW 4103 1.602 0.487 0.437 0.9615 0.5160 -0.3299 + 1287SOL HW1 4104 1.547 0.462 0.363 -0.4766 -0.5457 1.0738 + 1287SOL HW2 4105 1.659 0.412 0.451 0.1465 0.0846 0.6523 + 1288SOL OW 4106 2.089 1.329 1.889 -0.0969 0.2077 0.6321 + 1288SOL HW1 4107 2.027 1.390 1.850 0.1160 -1.1943 -2.0624 + 1288SOL HW2 4108 2.163 1.384 1.917 -0.5665 1.3746 -0.3585 + 1289SOL OW 4109 1.586 2.023 0.402 0.4511 0.3822 -0.0677 + 1289SOL HW1 4110 1.577 1.953 0.466 -0.0844 -0.1374 -0.6926 + 1289SOL HW2 4111 1.667 2.002 0.355 0.8251 0.7444 0.4168 + 1290SOL OW 4112 2.544 1.832 0.581 -0.0385 0.2742 0.0172 + 1290SOL HW1 4113 2.542 1.895 0.652 -0.7620 -2.3480 2.4458 + 1290SOL HW2 4114 2.617 1.773 0.603 0.8217 0.3841 -2.3330 + 1291SOL OW 4115 3.864 1.314 4.007 -0.5477 0.1417 -0.3350 + 1291SOL HW1 4116 3.790 1.375 4.004 -1.2637 -0.6691 0.7231 + 1291SOL HW2 4117 3.832 1.239 4.056 0.6778 -0.6402 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1415SOL HW2 4489 2.783 1.053 1.072 0.5659 -0.1281 0.7440 + 1416SOL OW 4490 2.396 0.672 1.962 -0.5403 0.1355 -0.6268 + 1416SOL HW1 4491 2.340 0.670 2.041 0.0585 -1.6802 -0.2388 + 1416SOL HW2 4492 2.484 0.686 1.996 -0.4031 0.3081 -1.0539 + 1417SOL OW 4493 2.490 0.554 2.278 0.1623 -0.0860 -0.3067 + 1417SOL HW1 4494 2.551 0.628 2.274 0.2041 -0.1976 -2.8596 + 1417SOL HW2 4495 2.545 0.479 2.303 0.5555 0.3253 0.0655 + 1418SOL OW 4496 1.936 2.246 4.444 -0.3886 0.1176 -0.0824 + 1418SOL HW1 4497 1.904 2.156 4.446 -0.6361 0.2070 0.0071 + 1418SOL HW2 4498 1.900 2.284 4.364 0.3907 -0.1081 -0.5487 + 1419SOL OW 4499 1.436 1.204 2.159 0.4544 0.0902 -0.6077 + 1419SOL HW1 4500 1.394 1.129 2.117 -1.1006 -0.0245 1.0617 + 1419SOL HW2 4501 1.410 1.279 2.106 0.2125 -0.2969 -1.0447 + 1420SOL OW 4502 0.993 2.220 4.526 0.4254 0.2459 -0.1848 + 1420SOL HW1 4503 1.029 2.273 4.597 1.0107 -1.1899 0.6110 + 1420SOL HW2 4504 0.898 2.228 4.537 0.5091 0.3087 0.5628 + 1421SOL OW 4505 2.636 0.552 4.481 -0.1394 -0.0498 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0.1589 -0.2836 + 1427SOL OW 4523 2.557 2.506 1.524 0.0705 -0.9845 0.2209 + 1427SOL HW1 4524 2.590 2.588 1.486 0.2584 -0.8111 0.7598 + 1427SOL HW2 4525 2.616 2.439 1.490 0.7368 -0.7255 0.8610 + 1428SOL OW 4526 2.789 0.723 2.486 -0.8433 -0.3383 -0.4058 + 1428SOL HW1 4527 2.700 0.737 2.519 -1.0426 -1.9268 -0.2233 + 1428SOL HW2 4528 2.838 0.801 2.514 -1.9203 0.0627 0.3853 + 1429SOL OW 4529 0.022 1.462 4.260 -0.3396 -0.1422 -0.3559 + 1429SOL HW1 4530 -0.019 1.529 4.206 0.8201 0.6131 -0.3148 + 1429SOL HW2 4531 -0.042 1.391 4.262 -1.0328 0.4285 -1.4738 + 1430SOL OW 4532 2.786 0.360 0.784 0.1740 0.3122 -0.5061 + 1430SOL HW1 4533 2.727 0.306 0.837 0.5904 -0.0429 -0.4026 + 1430SOL HW2 4534 2.859 0.302 0.762 0.5262 0.7695 -0.5601 + 1431SOL OW 4535 2.287 1.691 0.811 0.0070 -0.2216 0.2963 + 1431SOL HW1 4536 2.275 1.690 0.906 0.0011 2.0203 0.3649 + 1431SOL HW2 4537 2.351 1.761 0.797 -1.3754 0.7305 -1.4671 + 1432SOL OW 4538 2.177 1.596 2.004 0.1936 0.1706 0.0169 + 1432SOL HW1 4539 2.120 1.654 1.953 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4.237 0.435 -0.4414 -0.1508 -0.3731 + 1438SOL HW1 4557 3.193 4.254 0.408 -0.9540 0.3421 1.5288 + 1438SOL HW2 4558 3.317 4.323 0.462 0.7431 -0.2619 -1.4792 + 1439SOL OW 4559 2.574 2.514 1.796 -0.2454 0.0357 0.0247 + 1439SOL HW1 4560 2.511 2.450 1.829 -1.6201 1.3435 -0.0006 + 1439SOL HW2 4561 2.567 2.508 1.701 -0.4928 0.3331 0.0237 + 1440SOL OW 4562 3.422 2.974 1.922 0.5221 -0.4838 0.2071 + 1440SOL HW1 4563 3.414 2.923 2.003 -2.5412 1.8548 1.4934 + 1440SOL HW2 4564 3.436 2.909 1.854 1.8782 -2.6154 2.4235 + 1441SOL OW 4565 3.330 1.643 1.732 -0.7378 1.1358 -0.2895 + 1441SOL HW1 4566 3.286 1.600 1.806 -1.3053 0.9610 -0.7275 + 1441SOL HW2 4567 3.284 1.726 1.722 1.2657 2.5266 1.4739 + 1442SOL OW 4568 2.661 2.322 0.179 -0.7416 -0.8490 0.0092 + 1442SOL HW1 4569 2.732 2.303 0.241 -0.4788 1.3159 0.3976 + 1442SOL HW2 4570 2.610 2.391 0.221 -1.3027 -0.2317 -1.6433 + 1443SOL OW 4571 3.753 2.251 2.479 0.0979 -0.1739 0.3274 + 1443SOL HW1 4572 3.771 2.216 2.391 0.7652 -0.3984 0.5528 + 1443SOL HW2 4573 3.825 2.313 2.495 0.0153 -0.1873 0.7464 + 1444SOL OW 4574 3.244 4.451 0.726 -0.1585 0.4780 -0.6964 + 1444SOL HW1 4575 3.273 4.415 0.810 0.0932 -0.0764 -1.0177 + 1444SOL HW2 4576 3.148 4.452 0.732 -0.2214 -1.5859 -1.2347 + 1445SOL OW 4577 2.806 2.770 0.856 0.1167 0.4435 -0.5963 + 1445SOL HW1 4578 2.749 2.701 0.889 0.3119 0.6100 0.1010 + 1445SOL HW2 4579 2.826 2.823 0.933 -0.2759 1.4578 -1.1803 + 1446SOL OW 4580 3.909 1.244 4.408 -0.3151 -0.5290 0.1516 + 1446SOL HW1 4581 3.855 1.214 4.335 -0.5201 1.1316 -0.4036 + 1446SOL HW2 4582 3.852 1.235 4.484 -0.7073 -0.6431 -0.1505 + 1447SOL OW 4583 2.950 1.179 0.498 0.3175 0.4595 0.4526 + 1447SOL HW1 4584 3.030 1.197 0.448 -0.5106 1.0628 -0.6753 + 1447SOL HW2 4585 2.883 1.234 0.457 -0.8909 -0.7283 0.8080 + 1448SOL OW 4586 2.759 4.390 1.059 0.1048 0.2049 0.3003 + 1448SOL HW1 4587 2.792 4.330 1.125 -1.1452 0.3885 1.0924 + 1448SOL HW2 4588 2.694 4.444 1.104 -1.5977 -0.4248 -1.3268 + 1449SOL OW 4589 2.735 2.116 4.364 0.1994 0.0580 0.1908 + 1449SOL HW1 4590 2.811 2.138 4.418 0.5205 -0.0448 -0.2161 + 1449SOL HW2 4591 2.660 2.145 4.416 0.6313 2.7881 -0.6171 + 1450SOL OW 4592 4.062 0.457 1.622 0.2145 0.4236 0.1432 + 1450SOL HW1 4593 4.065 0.423 1.533 -2.3879 0.8723 -0.1287 + 1450SOL HW2 4594 4.047 0.551 1.611 0.7161 0.6186 1.0569 + 1451SOL OW 4595 3.652 2.056 1.902 0.6135 0.0086 0.4290 + 1451SOL HW1 4596 3.578 2.073 1.960 -0.8767 0.4620 -1.5684 + 1451SOL HW2 4597 3.700 1.985 1.945 -1.5906 -1.0615 1.2037 + 1452SOL OW 4598 2.205 2.227 4.452 -0.2104 -0.0043 -0.1810 + 1452SOL HW1 4599 2.239 2.304 4.496 1.8168 -1.3140 0.6311 + 1452SOL HW2 4600 2.112 2.225 4.476 -0.3847 2.3691 -0.5581 + 1453SOL OW 4601 3.009 0.508 0.879 0.0718 0.1011 -0.4194 + 1453SOL HW1 4602 2.928 0.458 0.866 -0.2773 0.4556 0.3545 + 1453SOL HW2 4603 2.991 0.594 0.840 0.5327 -0.2315 -1.3926 + 1454SOL OW 4604 2.616 1.919 4.207 0.6115 0.4209 -0.5769 + 1454SOL HW1 4605 2.654 1.980 4.270 0.5994 0.0895 -0.2538 + 1454SOL HW2 4606 2.532 1.958 4.183 -0.4117 -0.5762 1.2904 + 1455SOL OW 4607 3.513 4.354 0.885 0.3953 0.5172 -0.5402 + 1455SOL HW1 4608 3.609 4.351 0.887 0.3824 0.7551 1.7406 + 1455SOL HW2 4609 3.486 4.266 0.909 0.0824 1.2901 2.1564 + 1456SOL OW 4610 1.821 1.520 4.477 -0.2686 0.4785 0.3547 + 1456SOL HW1 4611 1.851 1.503 4.388 0.5496 0.0745 0.7026 + 1456SOL HW2 4612 1.746 1.579 4.466 -1.6861 -1.4570 -0.7392 + 1457SOL OW 4613 3.062 2.140 1.391 0.3049 -0.3680 -0.3664 + 1457SOL HW1 4614 3.006 2.076 1.349 -0.4174 1.3402 -2.0762 + 1457SOL HW2 4615 3.092 2.197 1.320 1.7271 0.5920 0.9544 + 1458SOL OW 4616 3.078 3.944 2.474 -0.6962 0.6129 -0.0382 + 1458SOL HW1 4617 3.101 4.025 2.519 1.7597 -0.1434 0.1264 + 1458SOL HW2 4618 2.994 3.963 2.432 -0.6482 2.9049 0.8421 + 1459SOL OW 4619 2.914 0.562 4.368 0.3298 0.0840 0.4524 + 1459SOL HW1 4620 2.923 0.639 4.313 0.1867 0.0466 0.3767 + 1459SOL HW2 4621 2.820 0.555 4.386 0.4689 0.5949 1.4199 + 1460SOL OW 4622 2.624 2.058 1.369 -0.0319 -0.0773 0.1660 + 1460SOL HW1 4623 2.676 1.995 1.318 0.3099 -0.1957 0.6538 + 1460SOL HW2 4624 2.565 2.003 1.420 -0.4761 0.0494 -0.2139 + 1461SOL OW 4625 3.090 1.776 0.235 -0.2267 0.1885 -0.6594 + 1461SOL HW1 4626 3.080 1.825 0.154 2.4934 2.0190 0.0660 + 1461SOL HW2 4627 3.167 1.722 0.222 -0.0167 0.1807 0.5600 + 1462SOL OW 4628 1.850 1.948 0.303 0.2759 -0.0463 -0.1792 + 1462SOL HW1 4629 1.936 1.931 0.263 0.8784 0.8515 0.7172 + 1462SOL HW2 4630 1.795 1.877 0.271 0.6544 0.8271 -2.9097 + 1463SOL OW 4631 2.594 3.140 1.595 0.0187 0.3244 -0.5646 + 1463SOL HW1 4632 2.671 3.152 1.651 -0.0984 0.0401 -0.3414 + 1463SOL HW2 4633 2.618 3.182 1.513 -0.8800 3.3077 0.6385 + 1464SOL OW 4634 0.831 1.586 1.600 -0.0449 0.1890 0.0875 + 1464SOL HW1 4635 0.751 1.536 1.619 0.0512 0.2673 0.6823 + 1464SOL HW2 4636 0.800 1.661 1.548 -0.6156 1.2478 1.9159 + 1465SOL OW 4637 3.707 1.505 1.304 0.2757 0.3674 -0.1379 + 1465SOL HW1 4638 3.682 1.431 1.359 -0.2611 0.3464 -0.4020 + 1465SOL HW2 4639 3.757 1.563 1.361 1.5971 -0.6988 -0.1909 + 1466SOL OW 4640 3.982 0.085 1.503 -0.8953 0.0598 0.6199 + 1466SOL HW1 4641 3.924 0.120 1.571 -0.8598 0.1436 0.6068 + 1466SOL HW2 4642 4.048 0.035 1.550 -0.8509 0.1465 0.6479 + 1467SOL OW 4643 2.535 1.625 1.163 -0.1648 0.1869 -0.0082 + 1467SOL HW1 4644 2.614 1.571 1.160 1.0066 1.9213 -1.2500 + 1467SOL HW2 4645 2.463 1.564 1.143 1.1800 -0.7973 -1.9549 + 1468SOL OW 4646 3.300 0.498 0.863 -0.3953 0.5557 0.2590 + 1468SOL HW1 4647 3.328 0.552 0.789 -1.3895 -1.0380 -1.3159 + 1468SOL HW2 4648 3.205 0.507 0.866 -0.3130 1.0891 1.7455 + 1469SOL OW 4649 2.891 0.723 0.018 -0.0049 -0.3443 -0.2717 + 1469SOL HW1 4650 2.908 0.664 -0.056 0.6157 -0.9138 0.3291 + 1469SOL HW2 4651 2.796 0.736 0.016 -0.3084 -2.3627 0.3580 + 1470SOL OW 4652 1.869 2.256 0.785 0.2528 -0.5415 0.1175 + 1470SOL HW1 4653 1.867 2.161 0.772 0.7910 -0.7000 1.1177 + 1470SOL HW2 4654 1.779 2.279 0.806 -0.2277 -0.5671 -1.8205 + 1471SOL OW 4655 3.414 3.630 1.816 -0.4828 0.5653 0.0642 + 1471SOL HW1 4656 3.337 3.643 1.761 -1.1318 1.8448 1.2502 + 1471SOL HW2 4657 3.472 3.703 1.793 -0.0680 0.1949 -0.0709 + 1472SOL OW 4658 0.531 1.910 1.337 0.4514 0.1406 -0.2965 + 1472SOL HW1 4659 0.455 1.955 1.375 0.0219 -2.0295 1.5391 + 1472SOL HW2 4660 0.566 1.971 1.273 -1.7945 1.9055 0.1148 + 1473SOL OW 4661 1.065 1.947 0.584 -0.4290 -0.0207 -0.0378 + 1473SOL HW1 4662 1.116 2.023 0.559 1.0708 -0.7197 0.8509 + 1473SOL HW2 4663 1.048 1.958 0.678 1.5090 -1.7212 0.5623 + 1474SOL OW 4664 1.833 0.923 1.394 0.3850 -0.6871 0.2846 + 1474SOL HW1 4665 1.783 0.842 1.380 2.4293 -2.1799 1.2778 + 1474SOL HW2 4666 1.773 0.981 1.440 -1.0191 -1.7425 -0.1787 + 1475SOL OW 4667 2.194 3.014 0.818 0.0132 -0.3375 -0.3698 + 1475SOL HW1 4668 2.183 3.017 0.913 0.2361 -3.5059 -0.1710 + 1475SOL HW2 4669 2.125 2.954 0.788 0.0093 0.5447 -2.2019 + 1476SOL OW 4670 2.714 0.985 0.755 0.8357 0.7603 -0.3626 + 1476SOL HW1 4671 2.717 1.081 0.749 -0.5265 0.7657 -1.3884 + 1476SOL HW2 4672 2.762 0.964 0.835 1.6096 2.2643 -0.4154 + 1477SOL OW 4673 3.264 2.086 0.406 -0.1158 -0.0830 -0.3141 + 1477SOL HW1 4674 3.265 2.051 0.317 -0.8287 0.2229 -0.4458 + 1477SOL HW2 4675 3.333 2.038 0.451 1.4479 0.9975 -1.4928 + 1478SOL OW 4676 0.768 1.009 0.667 -0.5228 -0.3985 0.4080 + 1478SOL HW1 4677 0.762 0.937 0.729 -2.7820 -1.6282 -1.1803 + 1478SOL HW2 4678 0.845 0.989 0.614 -1.2897 -1.7855 -0.1901 + 1479SOL OW 4679 1.856 1.887 1.106 -0.1888 -0.1617 -0.2257 + 1479SOL HW1 4680 1.884 1.979 1.115 -0.8900 -0.0418 0.8384 + 1479SOL HW2 4681 1.761 1.891 1.109 -0.3153 -0.7245 -2.3318 + 1480SOL OW 4682 2.365 1.670 1.638 -0.4299 0.5055 -0.0675 + 1480SOL HW1 4683 2.372 1.744 1.578 0.0960 -0.3147 -1.0342 + 1480SOL HW2 4684 2.347 1.710 1.723 1.4950 1.8618 -0.2432 + 1481SOL OW 4685 3.676 4.386 3.043 0.1676 0.2731 0.0956 + 1481SOL HW1 4686 3.638 4.446 3.107 -0.4664 -1.1068 1.0311 + 1481SOL HW2 4687 3.626 4.305 3.053 1.5052 -0.6662 -0.6358 + 1482SOL OW 4688 3.234 0.605 1.550 -0.2132 0.2358 -0.2134 + 1482SOL HW1 4689 3.294 0.540 1.513 -1.2974 -0.9292 0.0545 + 1482SOL HW2 4690 3.286 0.685 1.553 0.1582 0.2028 -3.5531 + 1483SOL OW 4691 4.245 1.231 0.581 -0.1658 -0.2523 0.0099 + 1483SOL HW1 4692 4.173 1.274 0.536 -0.6791 -0.7142 0.3838 + 1483SOL HW2 4693 4.204 1.159 0.629 -0.0535 1.6564 3.1726 + 1484SOL OW 4694 1.305 0.532 1.908 0.5948 0.1689 0.1606 + 1484SOL HW1 4695 1.398 0.535 1.931 0.0478 1.5422 2.3545 + 1484SOL HW2 4696 1.299 0.582 1.827 1.7362 0.2221 0.0944 + 1485SOL OW 4697 3.583 2.162 0.193 -0.3398 -0.2625 0.1432 + 1485SOL HW1 4698 3.526 2.085 0.186 1.3922 -1.5384 -0.0706 + 1485SOL HW2 4699 3.624 2.154 0.279 1.1954 -0.5123 -0.6158 + 1486SOL OW 4700 3.523 3.415 0.813 -0.1920 0.3333 0.5447 + 1486SOL HW1 4701 3.615 3.417 0.790 -0.3397 1.2969 0.0255 + 1486SOL HW2 4702 3.518 3.455 0.900 -0.2171 0.9888 0.2415 + 1487SOL OW 4703 3.616 0.648 0.484 0.1879 -0.3354 -1.0037 + 1487SOL HW1 4704 3.672 0.575 0.509 -0.2625 0.2703 1.9770 + 1487SOL HW2 4705 3.554 0.611 0.421 1.9126 -1.7545 -1.8974 + 1488SOL OW 4706 1.915 1.476 3.523 -0.1351 -0.4736 -0.0872 + 1488SOL HW1 4707 1.849 1.545 3.518 -0.7801 -1.0797 -0.0377 + 1488SOL HW2 4708 1.877 1.410 3.581 0.5151 -0.8322 -0.0580 + 1489SOL OW 4709 3.707 2.168 1.614 0.1925 0.4626 -0.0691 + 1489SOL HW1 4710 3.697 2.254 1.654 -0.0140 0.7805 -0.7861 + 1489SOL HW2 4711 3.665 2.108 1.674 0.0408 0.9103 0.2738 + 1490SOL OW 4712 2.869 3.327 4.266 -0.0996 -0.5739 0.2912 + 1490SOL HW1 4713 2.897 3.414 4.236 2.4505 -1.0169 1.2080 + 1490SOL HW2 4714 2.929 3.267 4.222 0.5827 -1.5740 2.5472 + 1491SOL OW 4715 2.866 1.648 4.471 0.4608 -0.1531 -0.1302 + 1491SOL HW1 4716 2.895 1.596 4.546 0.8509 -0.2459 -0.3453 + 1491SOL HW2 4717 2.860 1.586 4.399 -0.2461 -0.1272 -0.0935 + 1492SOL OW 4718 4.304 2.194 2.106 -0.5392 0.3061 -0.0345 + 1492SOL HW1 4719 4.377 2.187 2.168 -1.0745 -0.3053 0.5406 + 1492SOL HW2 4720 4.344 2.226 2.025 0.3562 0.0587 0.3034 + 1493SOL OW 4721 2.149 0.765 4.298 0.1808 -0.6515 -0.5192 + 1493SOL HW1 4722 2.120 0.844 4.345 -0.6188 -0.3189 -1.5379 + 1493SOL HW2 4723 2.243 0.761 4.314 0.4104 1.0849 -1.2838 + 1494SOL OW 4724 3.347 1.665 0.186 0.8575 -0.4934 0.1162 + 1494SOL HW1 4725 3.432 1.666 0.143 0.5653 -1.8406 -0.5402 + 1494SOL HW2 4726 3.288 1.627 0.121 -0.6312 2.1050 -0.1068 + 1495SOL OW 4727 2.776 1.481 1.106 -0.2244 0.6753 -0.1728 + 1495SOL HW1 4728 2.729 1.432 1.039 0.9263 -1.2501 0.3837 + 1495SOL HW2 4729 2.868 1.475 1.079 0.1920 0.2942 1.3019 + 1496SOL OW 4730 1.195 0.604 2.180 0.4203 -0.0741 0.2076 + 1496SOL HW1 4731 1.244 0.570 2.105 2.7178 1.8248 0.7673 + 1496SOL HW2 4732 1.243 0.571 2.256 -0.9307 -0.6105 0.8533 + 1497SOL OW 4733 1.990 4.319 1.750 -0.4175 -0.0466 0.9150 + 1497SOL HW1 4734 1.979 4.410 1.778 0.0731 -0.1349 1.4134 + 1497SOL HW2 4735 1.905 4.278 1.769 -1.8349 1.1197 -2.5605 + 1498SOL OW 4736 2.721 0.816 3.360 0.1948 -0.2454 -0.1132 + 1498SOL HW1 4737 2.679 0.902 3.370 0.9915 0.4390 -2.4071 + 1498SOL HW2 4738 2.680 0.779 3.283 -1.1115 -2.5505 1.6215 + 1499SOL OW 4739 4.464 0.420 2.715 -0.1096 -0.0580 -0.5070 + 1499SOL HW1 4740 4.488 0.417 2.807 1.8014 0.2345 -0.9837 + 1499SOL HW2 4741 4.370 0.400 2.714 0.4157 -2.8313 1.2439 + 1500SOL OW 4742 3.148 1.881 1.498 -0.5021 -0.0314 0.1365 + 1500SOL HW1 4743 3.155 1.820 1.425 0.5701 0.6777 -0.3660 + 1500SOL HW2 4744 3.140 1.967 1.456 -0.9798 0.2713 0.8452 + 1501SOL OW 4745 2.995 0.919 2.516 -0.2005 0.0591 -0.2740 + 1501SOL HW1 4746 3.024 0.994 2.464 -0.9887 0.7112 0.2028 + 1501SOL HW2 4747 3.071 0.896 2.569 0.3913 -0.1812 -1.2235 + 1502SOL OW 4748 2.221 4.161 3.665 -0.0574 0.1634 0.2129 + 1502SOL HW1 4749 2.210 4.084 3.720 -0.6796 0.0256 -0.1060 + 1502SOL HW2 4750 2.222 4.126 3.575 -0.8595 0.5812 0.0387 + 1503SOL OW 4751 2.927 0.739 0.787 0.2252 0.2137 -0.1330 + 1503SOL HW1 4752 2.896 0.808 0.846 1.3026 0.5945 -0.0024 + 1503SOL HW2 4753 2.999 0.779 0.738 0.7102 -0.7438 -0.2256 + 1504SOL OW 4754 1.967 0.894 2.566 0.0777 0.1223 -0.6425 + 1504SOL HW1 4755 2.050 0.847 2.568 0.7195 1.1902 -1.8214 + 1504SOL HW2 4756 1.950 0.916 2.658 1.5962 0.7508 -0.5001 + 1505SOL OW 4757 2.423 2.704 0.072 0.6547 -0.6402 0.3628 + 1505SOL HW1 4758 2.511 2.705 0.111 0.5777 -1.0536 0.5565 + 1505SOL HW2 4759 2.366 2.675 0.144 -0.0277 2.1858 1.0210 + 1506SOL OW 4760 2.519 0.767 2.510 0.1182 -0.7671 -0.0503 + 1506SOL HW1 4761 2.571 0.847 2.513 0.9749 -1.2101 -2.1588 + 1506SOL HW2 4762 2.437 0.793 2.468 0.2304 -0.8996 -0.3549 + 1507SOL OW 4763 2.731 1.611 2.051 -0.4607 -0.9177 -0.0646 + 1507SOL HW1 4764 2.656 1.553 2.042 -0.7335 -0.3186 -1.7800 + 1507SOL HW2 4765 2.696 1.699 2.037 0.2905 -0.4948 0.6551 + 1508SOL OW 4766 1.522 4.322 3.825 0.5791 -0.1525 0.6657 + 1508SOL HW1 4767 1.587 4.383 3.791 0.0674 0.0175 -0.0111 + 1508SOL HW2 4768 1.456 4.377 3.866 0.0839 -0.2523 -0.0022 + 1509SOL OW 4769 3.926 0.405 2.452 0.3103 0.3694 0.0839 + 1509SOL HW1 4770 3.866 0.388 2.525 0.4007 2.3663 0.6401 + 1509SOL HW2 4771 3.999 0.452 2.491 1.2834 -0.2231 -0.9706 + 1510SOL OW 4772 3.081 1.692 3.339 -0.2661 0.2375 -0.4599 + 1510SOL HW1 4773 3.146 1.653 3.281 1.2558 0.4459 1.0967 + 1510SOL HW2 4774 3.028 1.618 3.368 0.5336 -0.2062 -0.1326 + 1511SOL OW 4775 1.876 1.515 1.828 -0.5138 -0.1899 0.6060 + 1511SOL HW1 4776 1.781 1.526 1.821 -0.1651 1.7895 -2.1055 + 1511SOL HW2 4777 1.906 1.593 1.874 -0.1136 -0.3514 0.6204 + 1512SOL OW 4778 2.837 1.055 1.935 -0.1552 -0.3514 0.1328 + 1512SOL HW1 4779 2.807 1.017 2.017 0.7729 -1.4239 -0.0166 + 1512SOL HW2 4780 2.813 0.991 1.868 -2.0791 1.0983 -0.6131 + 1513SOL OW 4781 1.400 1.987 2.483 0.0438 0.0771 0.0107 + 1513SOL HW1 4782 1.344 1.935 2.540 -1.2214 0.5986 -0.7259 + 1513SOL HW2 4783 1.389 1.947 2.396 2.0984 -0.8368 0.1322 + 1514SOL OW 4784 2.913 1.193 1.494 0.0762 -0.1712 -0.5073 + 1514SOL HW1 4785 2.993 1.170 1.446 1.1667 -0.6818 1.4974 + 1514SOL HW2 4786 2.902 1.287 1.477 1.5576 0.0850 -0.1570 + 1515SOL OW 4787 2.403 0.349 4.077 0.3379 -0.1712 -0.0666 + 1515SOL HW1 4788 2.471 0.321 4.017 0.0016 2.0617 -1.5625 + 1515SOL HW2 4789 2.444 0.419 4.129 -1.1019 2.0499 -1.8181 + 1516SOL OW 4790 1.650 1.050 2.162 -0.1927 -0.0884 -0.1415 + 1516SOL HW1 4791 1.567 1.098 2.163 0.4401 1.0538 -0.6064 + 1516SOL HW2 4792 1.716 1.119 2.153 0.8112 -0.9783 0.3798 + 1517SOL OW 4793 4.133 2.197 1.308 -0.3481 -0.2446 -0.3027 + 1517SOL HW1 4794 4.085 2.273 1.341 -2.4257 -1.4126 -0.5405 + 1517SOL HW2 4795 4.122 2.200 1.213 0.2732 -0.3629 -0.3790 + 1518SOL OW 4796 3.540 1.103 1.937 -0.1548 -0.0881 -0.1406 + 1518SOL HW1 4797 3.612 1.164 1.953 -2.2443 2.2312 0.9059 + 1518SOL HW2 4798 3.534 1.053 2.018 -2.2088 2.4894 1.3865 + 1519SOL OW 4799 3.650 0.361 2.528 -0.0398 0.6368 0.1880 + 1519SOL HW1 4800 3.636 0.446 2.487 -1.8672 0.6276 0.7590 + 1519SOL HW2 4801 3.589 0.359 2.602 -0.1759 -1.2354 0.0576 + 1520SOL OW 4802 2.483 2.167 2.882 0.2608 -0.4956 -0.5741 + 1520SOL HW1 4803 2.402 2.141 2.838 -0.0721 1.0549 -0.8745 + 1520SOL HW2 4804 2.550 2.111 2.842 -0.4027 -0.6780 -1.4469 + 1521SOL OW 4805 1.420 1.088 2.415 0.3458 -0.9260 0.4347 + 1521SOL HW1 4806 1.329 1.063 2.406 -0.5207 1.6133 1.7344 + 1521SOL HW2 4807 1.441 1.136 2.335 -0.1181 0.4252 1.1239 + 1522SOL OW 4808 2.683 0.965 4.005 0.3084 -0.2274 0.3237 + 1522SOL HW1 4809 2.732 1.010 3.937 0.7099 -0.8308 0.2003 + 1522SOL HW2 4810 2.682 1.026 4.079 -1.1214 0.8965 -0.5917 + 1523SOL OW 4811 1.932 3.861 2.319 -0.0905 -0.2830 -0.0886 + 1523SOL HW1 4812 1.853 3.905 2.351 -0.6993 -0.7338 -0.9444 + 1523SOL HW2 4813 1.905 3.819 2.237 0.7131 -1.5018 0.2559 + 1524SOL OW 4814 0.142 1.037 3.860 0.2112 0.0096 -0.2056 + 1524SOL HW1 4815 0.061 1.083 3.838 -0.7367 -1.6208 -0.2239 + 1524SOL HW2 4816 0.202 1.106 3.890 -0.2573 1.5994 -2.7466 + 1525SOL OW 4817 2.933 1.578 2.242 -0.3255 0.4102 0.1380 + 1525SOL HW1 4818 2.859 1.599 2.186 -0.8259 -1.0614 0.2094 + 1525SOL HW2 4819 2.960 1.662 2.280 -0.7158 1.2352 -1.3887 + 1526SOL OW 4820 3.247 2.090 1.729 -0.6269 0.1476 -0.8458 + 1526SOL HW1 4821 3.327 2.045 1.704 -0.3524 0.1039 0.0831 + 1526SOL HW2 4822 3.185 2.019 1.749 -0.8591 0.1813 -1.4347 + 1527SOL OW 4823 1.606 0.165 0.274 -0.3954 -0.1714 0.3343 + 1527SOL HW1 4824 1.587 0.082 0.317 -2.2682 0.3930 0.6465 + 1527SOL HW2 4825 1.536 0.174 0.208 0.8790 0.2573 -0.9872 + 1528SOL OW 4826 3.282 2.439 2.668 0.0684 0.0442 0.5919 + 1528SOL HW1 4827 3.290 2.350 2.633 -0.5266 -0.5886 2.0354 + 1528SOL HW2 4828 3.372 2.467 2.682 0.2479 -0.6043 0.7810 + 1529SOL OW 4829 0.279 1.991 3.457 0.0513 -0.1172 0.3619 + 1529SOL HW1 4830 0.279 1.963 3.365 -0.6442 1.8485 -0.2633 + 1529SOL HW2 4831 0.370 2.018 3.474 -0.1033 0.7754 -0.1709 + 1530SOL OW 4832 2.398 0.133 1.331 0.1800 -0.2031 0.3201 + 1530SOL HW1 4833 2.404 0.228 1.319 0.8657 -0.2662 0.0842 + 1530SOL HW2 4834 2.336 0.104 1.264 0.7788 -0.0363 -0.3279 + 1531SOL OW 4835 3.553 1.907 1.465 0.5916 -0.7630 -0.5581 + 1531SOL HW1 4836 3.520 1.952 1.543 1.1926 -0.7171 -0.3294 + 1531SOL HW2 4837 3.508 1.823 1.465 0.9979 -0.9851 0.1460 + 1532SOL OW 4838 2.974 1.777 3.753 0.3641 0.9121 0.0161 + 1532SOL HW1 4839 2.885 1.796 3.781 0.6124 2.3167 -0.0985 + 1532SOL HW2 4840 3.015 1.863 3.744 0.8397 0.4285 -2.8498 + 1533SOL OW 4841 2.821 0.175 4.373 0.3538 0.4243 -0.3686 + 1533SOL HW1 4842 2.880 0.224 4.315 -0.9095 0.1420 -1.9333 + 1533SOL HW2 4843 2.867 0.092 4.390 2.7852 2.2685 2.7825 + 1534SOL OW 4844 2.581 0.446 3.159 0.1078 0.2106 0.2448 + 1534SOL HW1 4845 2.585 0.542 3.160 -0.1152 0.2216 1.1854 + 1534SOL HW2 4846 2.606 0.422 3.071 -2.5474 1.2392 -0.8507 + 1535SOL OW 4847 2.876 1.526 3.669 0.0133 0.2703 0.1188 + 1535SOL HW1 4848 2.845 1.496 3.754 -0.6841 0.1824 -0.1658 + 1535SOL HW2 4849 2.911 1.614 3.686 -2.3012 1.2377 0.0707 + 1536SOL OW 4850 2.137 0.508 2.666 0.1285 -0.2713 -0.3224 + 1536SOL HW1 4851 2.165 0.580 2.610 0.4433 0.8716 1.2624 + 1536SOL HW2 4852 2.203 0.440 2.653 -0.7191 -0.6949 -2.6005 + 1537SOL OW 4853 2.142 1.491 2.436 0.4804 0.8163 0.0485 + 1537SOL HW1 4854 2.116 1.401 2.415 -0.6030 0.8183 1.3556 + 1537SOL HW2 4855 2.101 1.545 2.368 0.4015 0.4207 -0.2180 + 1538SOL OW 4856 2.367 0.894 2.810 0.3426 0.1978 -0.0101 + 1538SOL HW1 4857 2.317 0.897 2.892 -2.7011 -1.4061 -1.7132 + 1538SOL HW2 4858 2.378 0.985 2.785 -3.9928 0.6248 -0.8016 + 1539SOL OW 4859 1.808 0.824 0.170 0.3199 -0.0495 0.1885 + 1539SOL HW1 4860 1.738 0.775 0.127 -0.2896 0.2847 0.7859 + 1539SOL HW2 4861 1.889 0.788 0.134 -0.0975 -1.9434 1.0706 + 1540SOL OW 4862 1.934 2.763 3.506 0.5979 -0.4793 0.2929 + 1540SOL HW1 4863 1.879 2.722 3.440 0.2514 1.3733 -0.5847 + 1540SOL HW2 4864 2.023 2.734 3.486 0.5525 0.4517 -1.2695 + 1541SOL OW 4865 4.029 0.295 2.755 0.1333 0.5889 -0.0006 + 1541SOL HW1 4866 4.077 0.376 2.741 1.8177 -0.4948 -0.5992 + 1541SOL HW2 4867 4.096 0.228 2.770 -1.2678 -0.4139 2.1003 + 1542SOL OW 4868 3.189 1.467 1.925 -0.3554 0.6358 -0.3591 + 1542SOL HW1 4869 3.113 1.507 1.965 -1.7839 0.0633 -2.4374 + 1542SOL HW2 4870 3.158 1.384 1.891 1.7021 -0.5860 0.6014 + 1543SOL OW 4871 2.051 3.769 2.872 0.3042 0.5147 -0.0483 + 1543SOL HW1 4872 2.037 3.816 2.955 -0.9031 -1.2948 0.8031 + 1543SOL HW2 4873 1.965 3.768 2.830 0.3328 -0.8307 -0.1012 + 1544SOL OW 4874 2.274 1.937 2.510 0.0040 -0.0791 0.4375 + 1544SOL HW1 4875 2.186 1.911 2.484 0.6314 -2.0556 0.1880 + 1544SOL HW2 4876 2.319 1.957 2.428 0.0888 -0.0842 0.4822 + 1545SOL OW 4877 2.017 1.891 3.004 -0.3925 0.2603 0.3806 + 1545SOL HW1 4878 1.962 1.955 3.048 -0.5972 -0.1094 0.6660 + 1545SOL HW2 4879 1.979 1.882 2.916 0.2955 1.3405 -0.0340 + 1546SOL OW 4880 3.097 0.366 0.051 0.3352 0.4852 0.1630 + 1546SOL HW1 4881 3.143 0.308 -0.010 0.1647 0.1714 0.3312 + 1546SOL HW2 4882 3.133 0.453 0.033 -0.1105 0.4841 -0.7671 + 1547SOL OW 4883 2.792 2.436 1.219 -0.2070 0.3580 -0.4969 + 1547SOL HW1 4884 2.795 2.365 1.155 1.4224 0.1562 -0.2040 + 1547SOL HW2 4885 2.736 2.403 1.289 0.0332 -0.3943 -0.6542 + 1548SOL OW 4886 3.457 0.763 1.528 0.2006 0.3831 -0.6094 + 1548SOL HW1 4887 3.511 0.725 1.597 -1.3164 -0.9687 -0.1419 + 1548SOL HW2 4888 3.499 0.736 1.446 -0.8010 -2.2879 -0.2900 + 1549SOL OW 4889 2.278 1.033 0.062 0.4974 -0.0594 -0.4428 + 1549SOL HW1 4890 2.368 1.030 0.030 0.4136 1.0126 -0.7915 + 1549SOL HW2 4891 2.258 0.942 0.086 1.7733 -0.2499 -0.0622 + 1550SOL OW 4892 2.686 0.386 3.657 -0.5566 -0.3686 0.1322 + 1550SOL HW1 4893 2.698 0.472 3.698 -1.0435 -0.5106 0.5809 + 1550SOL HW2 4894 2.632 0.403 3.580 0.7279 -0.0354 -0.7105 + 1551SOL OW 4895 3.774 0.454 0.599 0.7547 0.2142 0.0208 + 1551SOL HW1 4896 3.702 0.392 0.613 0.7490 0.3920 0.7741 + 1551SOL HW2 4897 3.839 0.403 0.551 -1.0177 0.8310 -3.1489 + 1552SOL OW 4898 3.610 4.368 1.335 -0.1695 0.1177 -0.1272 + 1552SOL HW1 4899 3.614 4.282 1.295 -0.0043 -0.1525 0.4596 + 1552SOL HW2 4900 3.692 4.375 1.384 0.1399 0.8944 -0.7506 + 1553SOL OW 4901 2.416 1.520 2.062 -0.0171 0.3367 0.0997 + 1553SOL HW1 4902 2.435 1.459 1.991 -0.1336 -0.7942 1.0217 + 1553SOL HW2 4903 2.348 1.578 2.027 -0.4031 -0.4974 -0.5428 + 1554SOL OW 4904 1.436 0.836 2.768 0.0373 0.1387 0.6534 + 1554SOL HW1 4905 1.532 0.840 2.768 -0.0023 1.4973 -0.1992 + 1554SOL HW2 4906 1.414 0.804 2.681 -0.3362 1.9710 0.0561 + 1555SOL OW 4907 3.964 3.446 3.062 -0.0976 -0.4181 0.1941 + 1555SOL HW1 4908 3.889 3.434 3.120 -2.0164 -1.3938 -2.3788 + 1555SOL HW2 4909 4.038 3.409 3.110 -1.8398 -2.3189 1.5220 + 1556SOL OW 4910 2.296 4.013 1.881 0.0627 -0.0019 -0.4985 + 1556SOL HW1 4911 2.224 3.973 1.931 0.7384 1.4793 1.6956 + 1556SOL HW2 4912 2.373 3.961 1.905 0.6199 1.4897 1.0138 + 1557SOL OW 4913 2.716 4.211 2.558 0.5733 0.2317 -0.5028 + 1557SOL HW1 4914 2.706 4.233 2.465 -0.2002 1.1124 -0.2211 + 1557SOL HW2 4915 2.627 4.209 2.592 0.8129 -0.7305 0.0836 + 1558SOL OW 4916 1.416 0.740 2.479 -0.1491 -0.2350 -0.2046 + 1558SOL HW1 4917 1.376 0.658 2.450 -0.9396 0.0257 0.1325 + 1558SOL HW2 4918 1.492 0.751 2.421 -0.4089 -0.8698 -0.6785 + 1559SOL OW 4919 1.660 0.129 3.947 -0.8059 -0.2748 -0.2026 + 1559SOL HW1 4920 1.737 0.185 3.941 -0.7746 0.0114 2.4180 + 1559SOL HW2 4921 1.690 0.051 3.994 -1.7774 -0.7923 -0.4247 + 1560SOL OW 4922 2.137 1.492 2.816 0.0468 0.1668 -0.4794 + 1560SOL HW1 4923 2.044 1.473 2.818 -0.0216 0.5393 -0.0501 + 1560SOL HW2 4924 2.154 1.541 2.896 0.1881 1.9878 -1.5902 + 1561SOL OW 4925 1.872 3.967 3.222 -0.0881 0.0073 0.1609 + 1561SOL HW1 4926 1.931 4.027 3.176 0.4148 0.4839 1.4098 + 1561SOL HW2 4927 1.820 3.928 3.152 0.9970 0.3426 -0.8680 + 1562SOL OW 4928 3.344 4.058 1.212 0.0687 0.3192 0.4740 + 1562SOL HW1 4929 3.287 3.989 1.179 0.0334 1.0035 -0.9168 + 1562SOL HW2 4930 3.288 4.136 1.217 0.9969 1.1406 -1.4586 + 1563SOL OW 4931 3.688 1.823 2.272 -0.1114 0.3223 -0.1289 + 1563SOL HW1 4932 3.705 1.807 2.179 0.6179 0.1092 0.0443 + 1563SOL HW2 4933 3.615 1.886 2.272 1.9356 2.7659 -0.8839 + 1564SOL OW 4934 1.822 1.210 1.889 0.1282 -0.3887 -0.2771 + 1564SOL HW1 4935 1.910 1.236 1.915 -0.5415 0.8817 0.7712 + 1564SOL HW2 4936 1.826 1.204 1.794 1.0638 0.7373 -0.3178 + 1565SOL OW 4937 1.333 3.480 1.932 -0.4522 0.2263 -0.2601 + 1565SOL HW1 4938 1.422 3.470 1.966 -0.1850 -0.2915 -1.1157 + 1565SOL HW2 4939 1.337 3.560 1.879 -0.8826 1.0632 0.9247 + 1566SOL OW 4940 3.227 1.122 4.196 -0.2193 0.2384 -0.0891 + 1566SOL HW1 4941 3.146 1.107 4.148 1.1368 -0.6395 -2.1872 + 1566SOL HW2 4942 3.258 1.034 4.220 -1.1613 0.6970 2.9179 + 1567SOL OW 4943 2.712 1.426 2.987 -0.2474 -0.1541 0.3225 + 1567SOL HW1 4944 2.622 1.403 3.011 -0.9659 -0.8820 -2.7474 + 1567SOL HW2 4945 2.711 1.425 2.891 2.7518 1.0179 0.2412 + 1568SOL OW 4946 1.533 0.774 1.301 -0.5047 0.2033 0.5645 + 1568SOL HW1 4947 1.471 0.797 1.370 -1.1771 -1.5692 0.5719 + 1568SOL HW2 4948 1.604 0.729 1.347 0.1936 1.1379 0.3999 + 1569SOL OW 4949 1.942 0.398 2.803 -0.0003 0.2696 -0.1326 + 1569SOL HW1 4950 1.990 0.448 2.738 0.0670 0.8372 0.3523 + 1569SOL HW2 4951 2.005 0.383 2.874 0.3743 -1.6098 -0.8257 + 1570SOL OW 4952 2.158 0.234 3.989 0.2083 0.6993 -0.2152 + 1570SOL HW1 4953 2.252 0.246 3.998 0.0229 2.3343 -0.4505 + 1570SOL HW2 4954 2.121 0.272 4.069 -0.0961 -2.4328 1.2382 + 1571SOL OW 4955 2.449 4.157 2.146 0.1512 -0.2752 -0.3313 + 1571SOL HW1 4956 2.420 4.217 2.077 -1.2450 -0.4704 0.0751 + 1571SOL HW2 4957 2.472 4.077 2.099 0.6667 0.0963 -0.7239 + 1572SOL OW 4958 2.463 4.266 2.672 0.3080 -0.4416 -0.3736 + 1572SOL HW1 4959 2.420 4.279 2.587 1.2662 0.1420 -0.7775 + 1572SOL HW2 4960 2.404 4.209 2.721 -1.2216 0.8778 -0.6826 + 1573SOL OW 4961 2.961 1.621 1.846 -0.2902 -0.7354 0.3890 + 1573SOL HW1 4962 2.907 1.616 1.925 -1.2623 0.2426 -0.1972 + 1573SOL HW2 4963 2.909 1.576 1.779 -1.0310 1.3684 -0.5048 + 1574SOL OW 4964 0.222 0.265 2.719 0.1979 0.2719 0.2888 + 1574SOL HW1 4965 0.287 0.210 2.677 -2.6404 -3.1192 0.0565 + 1574SOL HW2 4966 0.154 0.277 2.653 -2.5237 -1.9483 2.5155 + 1575SOL OW 4967 2.214 0.832 1.531 0.0078 -0.3443 0.4360 + 1575SOL HW1 4968 2.187 0.902 1.472 -0.4402 -1.1787 -0.3592 + 1575SOL HW2 4969 2.187 0.862 1.618 1.2648 1.1869 0.3310 + 1576SOL OW 4970 0.723 1.119 2.102 -0.6689 -0.1563 0.7269 + 1576SOL HW1 4971 0.630 1.136 2.088 -0.1449 0.5650 -2.0916 + 1576SOL HW2 4972 0.759 1.203 2.132 -0.7277 -0.1449 0.7653 + 1577SOL OW 4973 2.664 1.841 3.479 -0.3053 -0.5947 -0.3410 + 1577SOL HW1 4974 2.703 1.910 3.425 -2.0335 0.4000 -0.3873 + 1577SOL HW2 4975 2.640 1.772 3.417 2.0459 -1.5529 -0.2099 + 1578SOL OW 4976 3.596 1.281 0.525 -0.1179 0.2752 -0.3991 + 1578SOL HW1 4977 3.563 1.350 0.582 0.2975 1.0264 -1.0602 + 1578SOL HW2 4978 3.526 1.215 0.524 -0.3816 0.5421 0.4744 + 1579SOL OW 4979 2.012 4.498 2.485 0.0250 -0.7543 0.0248 + 1579SOL HW1 4980 1.967 4.482 2.403 -1.5139 1.4761 0.3911 + 1579SOL HW2 4981 2.101 4.468 2.470 -1.3396 -4.4826 -0.9709 + 1580SOL OW 4982 2.916 1.126 3.023 0.0551 -0.2335 0.5574 + 1580SOL HW1 4983 2.891 1.179 3.098 -3.6372 1.0593 -1.4597 + 1580SOL HW2 4984 2.937 1.189 2.954 0.8259 -1.3925 -0.3141 + 1581SOL OW 4985 3.932 0.733 2.534 0.6519 0.1037 -0.6193 + 1581SOL HW1 4986 3.852 0.697 2.573 0.4882 -0.2147 -1.2428 + 1581SOL HW2 4987 4.002 0.700 2.590 0.3801 0.0176 -0.3263 + 1582SOL OW 4988 3.644 0.146 3.457 0.0938 0.3745 -0.2814 + 1582SOL HW1 4989 3.640 0.138 3.553 0.6201 1.0481 -0.1964 + 1582SOL HW2 4990 3.729 0.185 3.440 -0.6807 1.8350 -0.9142 + 1583SOL OW 4991 2.630 2.010 1.719 0.3663 0.0762 0.7827 + 1583SOL HW1 4992 2.553 2.035 1.667 -0.3895 -1.5673 1.0748 + 1583SOL HW2 4993 2.660 2.091 1.759 -0.8009 0.8529 0.0952 + 1584SOL OW 4994 2.997 1.889 2.922 0.5563 0.4017 -0.2111 + 1584SOL HW1 4995 2.930 1.957 2.924 1.9254 1.7716 1.4777 + 1584SOL HW2 4996 2.961 1.820 2.867 -1.3322 2.0268 -1.0524 + 1585SOL OW 4997 2.551 0.121 2.700 0.4324 0.0925 -0.2339 + 1585SOL HW1 4998 2.646 0.112 2.711 0.4277 -1.8508 -1.5235 + 1585SOL HW2 4999 2.535 0.098 2.608 -1.2866 0.4472 -0.0449 + 1586SOL OW 5000 1.751 2.391 4.220 0.0923 0.8472 -0.3822 + 1586SOL HW1 5001 1.822 2.380 4.157 0.6110 0.7908 0.2131 + 1586SOL HW2 5002 1.672 2.396 4.166 0.2284 -1.8580 -0.9391 + 1587SOL OW 5003 3.818 1.614 1.973 -0.2320 -0.5735 -0.6182 + 1587SOL HW1 5004 3.780 1.529 1.951 0.6837 -1.0482 -0.3752 + 1587SOL HW2 5005 3.907 1.594 2.002 -0.1974 0.4119 -0.0317 + 1588SOL OW 5006 3.280 0.254 2.894 0.1615 0.4019 -0.0138 + 1588SOL HW1 5007 3.340 0.212 2.956 0.6745 0.0493 -0.7398 + 1588SOL HW2 5008 3.227 0.313 2.948 -0.3014 -0.8859 0.9635 + 1589SOL OW 5009 2.153 4.406 3.347 0.4259 -0.2495 0.3732 + 1589SOL HW1 5010 2.092 4.423 3.275 0.3020 -1.3679 0.2029 + 1589SOL HW2 5011 2.240 4.412 3.307 0.3697 -0.4796 0.2179 + 1590SOL OW 5012 2.504 2.072 3.429 0.3888 0.3108 -0.4972 + 1590SOL HW1 5013 2.539 2.001 3.483 2.4841 0.6467 -1.3507 + 1590SOL HW2 5014 2.465 2.133 3.491 1.3312 -0.0968 0.5027 + 1591SOL OW 5015 2.869 1.261 1.759 -0.2040 0.1642 0.2787 + 1591SOL HW1 5016 2.932 1.237 1.690 0.3601 1.5759 0.2823 + 1591SOL HW2 5017 2.848 1.178 1.801 1.4206 -0.3874 0.0752 + 1592SOL OW 5018 1.967 0.068 3.922 -0.2252 0.8776 -0.2324 + 1592SOL HW1 5019 2.035 0.131 3.946 2.0065 -0.0823 -3.5181 + 1592SOL HW2 5020 2.003 -0.017 3.948 -1.7385 0.6489 1.1667 + 1593SOL OW 5021 2.338 1.566 2.621 -0.1531 0.4405 -0.6308 + 1593SOL HW1 5022 2.279 1.534 2.553 0.3084 -2.2214 0.1677 + 1593SOL HW2 5023 2.297 1.539 2.703 1.4758 -0.2523 -0.0249 + 1594SOL OW 5024 3.177 1.146 2.929 0.6582 0.0917 0.0468 + 1594SOL HW1 5025 3.152 1.237 2.946 -0.0488 0.0617 -0.7875 + 1594SOL HW2 5026 3.255 1.132 2.983 0.5255 1.0621 0.5032 + 1595SOL OW 5027 2.169 0.065 2.164 0.2495 0.0118 -0.3140 + 1595SOL HW1 5028 2.226 0.084 2.239 1.5954 0.6038 -1.4690 + 1595SOL HW2 5029 2.096 0.126 2.174 -0.2149 -0.7503 1.1820 + 1596SOL OW 5030 2.004 1.847 2.335 -0.1994 0.2926 0.2149 + 1596SOL HW1 5031 1.976 1.889 2.416 1.1236 0.5406 0.5485 + 1596SOL HW2 5032 2.004 1.918 2.270 1.3664 0.6837 0.6228 + 1597SOL OW 5033 2.979 1.093 4.070 0.0768 -0.2170 0.2011 + 1597SOL HW1 5034 3.031 1.140 4.005 0.4762 -1.5698 -0.4720 + 1597SOL HW2 5035 2.905 1.151 4.087 0.0117 0.2108 -1.4037 + 1598SOL OW 5036 2.353 1.833 4.500 0.1080 -0.1786 0.1858 + 1598SOL HW1 5037 2.429 1.789 4.461 -0.5351 -1.1950 0.0426 + 1598SOL HW2 5038 2.316 1.884 4.429 -0.4051 -1.1443 -0.2593 + 1599SOL OW 5039 3.920 0.100 3.072 0.0936 -0.1505 0.9090 + 1599SOL HW1 5040 3.862 0.173 3.049 -0.7086 -1.2567 -0.6272 + 1599SOL HW2 5041 3.912 0.093 3.168 0.9736 2.4137 1.1971 + 1600SOL OW 5042 2.548 4.233 4.530 0.2184 0.5400 -0.5387 + 1600SOL HW1 5043 2.486 4.183 4.476 -0.9652 -1.9534 2.8948 + 1600SOL HW2 5044 2.492 4.293 4.579 0.6996 -0.2710 1.0419 + 1601SOL OW 5045 4.023 4.276 3.688 0.4352 0.2353 0.0524 + 1601SOL HW1 5046 4.061 4.191 3.668 0.9838 1.0821 -2.6462 + 1601SOL HW2 5047 3.953 4.257 3.751 1.5277 -1.9965 0.6434 + 1602SOL OW 5048 0.030 0.334 2.498 -0.0666 -0.1894 0.7936 + 1602SOL HW1 5049 -0.030 0.296 2.433 0.0553 -0.2419 0.7125 + 1602SOL HW2 5050 -0.027 0.385 2.555 -0.2666 -0.6891 1.0446 + 1603SOL OW 5051 2.611 0.947 2.176 -0.4015 -0.1859 -0.4623 + 1603SOL HW1 5052 2.651 0.974 2.259 3.0942 0.8600 -2.3608 + 1603SOL HW2 5053 2.552 1.019 2.153 1.1233 1.1185 -0.4302 + 1604SOL OW 5054 1.224 3.132 1.977 -0.4717 0.6333 0.9662 + 1604SOL HW1 5055 1.284 3.087 1.917 -1.1367 1.7289 -0.5349 + 1604SOL HW2 5056 1.222 3.076 2.055 1.1102 -0.3335 0.3370 + 1605SOL OW 5057 2.117 1.487 3.339 0.3083 0.2191 -0.5759 + 1605SOL HW1 5058 2.105 1.563 3.282 -0.2094 0.3001 -0.3580 + 1605SOL HW2 5059 2.048 1.495 3.405 0.6248 -0.1162 -0.2016 + 1606SOL OW 5060 2.258 1.118 3.376 0.0527 0.1014 0.1811 + 1606SOL HW1 5061 2.218 1.172 3.308 0.5198 0.4315 0.1633 + 1606SOL HW2 5062 2.320 1.062 3.329 0.0052 -0.0235 0.2685 + 1607SOL OW 5063 4.382 4.087 3.772 0.4808 0.2399 0.2134 + 1607SOL HW1 5064 4.471 4.077 3.807 0.7834 0.5979 -0.4460 + 1607SOL HW2 5065 4.331 4.119 3.847 0.5660 -1.4090 1.0062 + 1608SOL OW 5066 1.095 3.625 2.423 0.1530 -0.6665 -0.3644 + 1608SOL HW1 5067 1.144 3.628 2.505 2.0396 -0.2013 -1.4729 + 1608SOL HW2 5068 1.091 3.532 2.401 0.2567 -0.7355 -0.0957 + 1609SOL OW 5069 2.369 0.222 3.124 -0.6584 0.6430 0.4901 + 1609SOL HW1 5070 2.434 0.292 3.129 0.2748 -0.2622 1.4177 + 1609SOL HW2 5071 2.409 0.157 3.066 0.8794 -1.5045 3.7788 + 1610SOL OW 5072 2.304 1.047 2.469 -0.2971 0.4107 0.3306 + 1610SOL HW1 5073 2.272 1.109 2.533 1.8860 0.4883 1.4062 + 1610SOL HW2 5074 2.342 1.101 2.399 1.7069 0.3395 1.3209 + 1611SOL OW 5075 2.576 2.466 3.631 -0.4943 0.1811 0.1119 + 1611SOL HW1 5076 2.540 2.380 3.653 1.2092 -0.3045 1.0713 + 1611SOL HW2 5077 2.588 2.510 3.716 0.4443 0.6175 -0.2384 + 1612SOL OW 5078 3.302 1.521 4.027 0.1044 0.1972 0.1162 + 1612SOL HW1 5079 3.371 1.510 3.962 -0.4022 2.3277 -0.8074 + 1612SOL HW2 5080 3.336 1.586 4.088 0.2016 -1.1080 1.4992 + 1613SOL OW 5081 2.835 1.156 0.218 0.2793 0.1917 0.3264 + 1613SOL HW1 5082 2.800 1.094 0.282 -1.7998 1.2623 0.2489 + 1613SOL HW2 5083 2.758 1.191 0.174 1.5540 1.3996 -0.9806 + 1614SOL OW 5084 3.457 1.618 1.479 0.2492 -0.1640 -0.1330 + 1614SOL HW1 5085 3.399 1.602 1.554 0.2856 0.7174 0.0951 + 1614SOL HW2 5086 3.544 1.599 1.512 -0.0115 -2.8155 -0.8693 + 1615SOL OW 5087 2.546 2.263 0.545 -0.5665 0.4126 -0.6755 + 1615SOL HW1 5088 2.590 2.210 0.612 1.6098 0.1251 -2.2604 + 1615SOL HW2 5089 2.457 2.229 0.541 -0.0936 -1.0028 0.5431 + 1616SOL OW 5090 2.223 0.363 1.399 0.1760 0.3718 -0.3636 + 1616SOL HW1 5091 2.130 0.348 1.385 0.2391 0.0870 -0.4797 + 1616SOL HW2 5092 2.233 0.371 1.494 0.2717 -1.1929 -0.2259 + 1617SOL OW 5093 2.007 4.558 3.182 -0.6177 -0.0904 0.1407 + 1617SOL HW1 5094 2.013 4.653 3.193 1.2284 -0.1775 0.1656 + 1617SOL HW2 5095 2.019 4.544 3.088 0.3471 -0.3507 0.2911 + 1618SOL OW 5096 2.496 1.484 4.498 0.1057 0.1942 0.1389 + 1618SOL HW1 5097 2.513 1.570 4.460 0.9632 0.3380 0.8281 + 1618SOL HW2 5098 2.407 1.462 4.469 -0.0172 1.1884 -0.2604 + 1619SOL OW 5099 3.089 0.228 3.713 -0.1003 0.0529 0.4509 + 1619SOL HW1 5100 3.038 0.151 3.736 -0.9463 -0.1162 -1.8050 + 1619SOL HW2 5101 3.035 0.302 3.742 -0.6172 -0.1676 0.0673 + 1620SOL OW 5102 1.103 0.992 1.522 0.0347 -0.7342 0.0679 + 1620SOL HW1 5103 1.013 0.969 1.545 -0.6152 1.5582 -0.0382 + 1620SOL HW2 5104 1.099 1.085 1.499 2.2300 -0.8785 -1.0418 + 1621SOL OW 5105 2.944 3.114 4.008 -0.2378 -0.1956 0.4296 + 1621SOL HW1 5106 2.901 3.036 3.972 1.6768 -1.5279 0.9756 + 1621SOL HW2 5107 2.970 3.164 3.931 -1.5464 -0.0304 0.0758 + 1622SOL OW 5108 2.387 0.820 3.404 0.9789 -0.5133 -0.1414 + 1622SOL HW1 5109 2.394 0.810 3.310 1.5046 -2.7812 0.1269 + 1622SOL HW2 5110 2.352 0.737 3.436 3.5958 -0.9099 1.9356 + 1623SOL OW 5111 3.050 1.164 2.078 -0.0835 0.0764 0.1830 + 1623SOL HW1 5112 2.981 1.132 2.019 0.3530 -0.1680 -0.2008 + 1623SOL HW2 5113 3.132 1.149 2.029 0.4066 -1.5354 1.4495 + 1624SOL OW 5114 1.672 1.052 2.500 0.0157 0.0809 0.0184 + 1624SOL HW1 5115 1.581 1.074 2.481 -0.6271 -1.7786 0.7963 + 1624SOL HW2 5116 1.670 0.959 2.525 2.0239 0.1709 0.6543 + 1625SOL OW 5117 1.995 0.959 3.384 -0.0737 0.7038 0.0743 + 1625SOL HW1 5118 2.054 0.885 3.398 1.1762 1.9357 1.6040 + 1625SOL HW2 5119 2.053 1.035 3.383 -1.5043 1.8137 0.2402 + 1626SOL OW 5120 3.234 1.194 0.410 0.0049 0.5392 -0.3807 + 1626SOL HW1 5121 3.309 1.247 0.381 0.3327 -0.3419 -1.1707 + 1626SOL HW2 5122 3.257 1.167 0.499 0.3836 0.7158 -0.4230 + 1627SOL OW 5123 1.708 4.555 2.438 -0.2486 -0.3427 0.2462 + 1627SOL HW1 5124 1.614 4.555 2.452 -0.1931 2.5035 0.9547 + 1627SOL HW2 5125 1.720 4.527 2.348 -1.9171 1.3231 -0.5112 + 1628SOL OW 5126 3.881 0.556 2.842 -0.1826 0.1998 -1.0112 + 1628SOL HW1 5127 3.911 0.494 2.909 1.3777 1.4741 -0.5155 + 1628SOL HW2 5128 3.788 0.570 2.864 0.3953 0.8916 1.1330 + 1629SOL OW 5129 2.066 1.708 3.916 -0.4741 -0.4633 -0.9325 + 1629SOL HW1 5130 2.115 1.692 3.996 0.5145 -0.9495 -1.6254 + 1629SOL HW2 5131 1.974 1.703 3.943 -0.1621 0.7681 0.4275 + 1630SOL OW 5132 2.544 0.401 2.912 0.2848 0.2163 0.5728 + 1630SOL HW1 5133 2.584 0.329 2.864 2.6808 0.4336 2.1680 + 1630SOL HW2 5134 2.557 0.477 2.856 0.1000 -0.1182 0.0736 + 1631SOL OW 5135 3.305 1.342 3.361 0.3593 -0.0445 0.0389 + 1631SOL HW1 5136 3.327 1.406 3.294 1.9557 0.8927 1.4144 + 1631SOL HW2 5137 3.228 1.379 3.405 -0.0512 -0.1568 -0.5730 + 1632SOL OW 5138 1.654 4.305 1.712 -0.8667 0.0382 -0.5111 + 1632SOL HW1 5139 1.581 4.269 1.763 -0.6310 -0.7212 -0.6951 + 1632SOL HW2 5140 1.668 4.392 1.748 -0.4683 -0.6254 0.9812 + 1633SOL OW 5141 2.447 1.654 2.293 0.1124 -0.2749 -0.3254 + 1633SOL HW1 5142 2.504 1.594 2.341 0.4379 0.1066 -0.2384 + 1633SOL HW2 5143 2.427 1.609 2.211 0.8169 -0.2506 -0.5069 + 1634SOL OW 5144 2.737 1.023 1.356 -0.8151 -0.3486 0.2035 + 1634SOL HW1 5145 2.700 0.970 1.427 -0.4532 -0.2613 0.4591 + 1634SOL HW2 5146 2.777 1.097 1.401 -0.3591 -0.4305 -0.0754 + 1635SOL OW 5147 4.250 0.606 2.255 -0.3493 0.4812 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5586 2.005 1.004 1.412 -0.1814 -0.5839 -0.8001 + 1781SOL HW2 5587 2.098 1.123 1.421 0.1902 -1.0841 2.4724 + 1782SOL OW 5588 2.970 0.281 1.495 0.3839 0.1866 -0.0629 + 1782SOL HW1 5589 3.039 0.317 1.552 -1.6535 -0.1859 2.7560 + 1782SOL HW2 5590 2.890 0.289 1.547 -1.7059 0.4033 -3.1723 + 1783SOL OW 5591 4.035 1.758 0.488 -0.3070 0.0484 0.2701 + 1783SOL HW1 5592 4.075 1.706 0.557 0.1605 -0.3539 -0.2946 + 1783SOL HW2 5593 4.109 1.800 0.444 -0.3273 -1.9368 -1.7748 + 1784SOL OW 5594 2.557 0.520 0.964 -0.1607 -0.1663 0.3293 + 1784SOL HW1 5595 2.609 0.561 0.895 -0.1531 -0.1148 0.3654 + 1784SOL HW2 5596 2.528 0.437 0.926 1.5926 -1.1136 1.0092 + 1785SOL OW 5597 4.090 0.159 3.979 0.1875 0.1179 -0.6467 + 1785SOL HW1 5598 4.174 0.156 3.932 0.5915 -0.7013 0.1028 + 1785SOL HW2 5599 4.053 0.071 3.967 -0.3466 0.3411 -0.6027 + 1786SOL OW 5600 4.144 4.436 3.471 0.0301 -0.1027 0.1435 + 1786SOL HW1 5601 4.171 4.362 3.416 0.7196 -0.6741 1.2474 + 1786SOL HW2 5602 4.099 4.396 3.545 0.1092 0.6068 0.5790 + 1787SOL OW 5603 0.392 1.315 0.101 0.2020 -0.7413 0.3971 + 1787SOL HW1 5604 0.447 1.236 0.099 0.7015 -0.4516 2.1927 + 1787SOL HW2 5605 0.372 1.328 0.193 -0.9813 0.4951 -0.0229 + 1788SOL OW 5606 2.965 1.442 0.036 -0.4939 -0.2204 -0.4191 + 1788SOL HW1 5607 3.023 1.375 -0.000 -0.5658 -0.2773 -0.4296 + 1788SOL HW2 5608 2.981 1.439 0.130 1.0046 1.1483 -0.5992 + 1789SOL OW 5609 2.549 2.201 4.538 -0.8211 0.0932 0.3502 + 1789SOL HW1 5610 2.459 2.175 4.558 -1.4567 2.0263 0.0677 + 1789SOL HW2 5611 2.581 2.242 4.618 0.1158 -1.3139 0.7230 + 1790SOL OW 5612 1.271 1.800 1.312 0.9135 -0.7342 -0.4845 + 1790SOL HW1 5613 1.265 1.813 1.218 -0.5841 -1.0226 -0.4469 + 1790SOL HW2 5614 1.327 1.723 1.323 -0.4476 -1.8616 -1.2332 + 1791SOL OW 5615 1.022 1.889 0.065 -0.2899 0.9960 0.6341 + 1791SOL HW1 5616 1.070 1.869 0.145 1.1688 0.4803 -0.3353 + 1791SOL HW2 5617 1.029 1.984 0.055 0.4031 0.9429 0.5914 + 1792SOL OW 5618 2.363 2.488 0.891 -0.3164 0.0966 -0.3698 + 1792SOL HW1 5619 2.449 2.445 0.891 -0.2284 0.2562 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HW2 5839 0.468 3.004 1.092 -0.6726 0.3490 -1.0467 + 1866SOL OW 5840 3.996 3.038 4.372 -0.2483 0.2072 -0.0012 + 1866SOL HW1 5841 4.001 3.055 4.278 -0.9789 0.0677 -0.0710 + 1866SOL HW2 5842 4.087 3.030 4.400 0.0023 1.1154 -0.5315 + 1867SOL OW 5843 3.082 0.513 1.993 -0.6151 0.3989 0.5756 + 1867SOL HW1 5844 3.168 0.487 2.026 -0.7510 2.5006 2.6446 + 1867SOL HW2 5845 3.093 0.515 1.898 1.3957 -0.1065 0.7796 + 1868SOL OW 5846 1.351 1.195 3.655 0.1275 -0.2667 -0.4663 + 1868SOL HW1 5847 1.360 1.283 3.618 2.9797 -0.4352 -0.2628 + 1868SOL HW2 5848 1.311 1.144 3.585 -0.1303 0.8393 -1.1368 + 1869SOL OW 5849 1.289 2.492 1.172 0.2186 -0.4402 -0.5796 + 1869SOL HW1 5850 1.198 2.496 1.143 0.1797 1.7089 -0.1952 + 1869SOL HW2 5851 1.336 2.454 1.098 -0.3373 2.3942 -2.4507 + 1870SOL OW 5852 3.419 1.071 0.597 0.3090 -0.3163 -0.3652 + 1870SOL HW1 5853 3.399 1.067 0.690 -0.4528 0.1119 -0.5043 + 1870SOL HW2 5854 3.486 1.004 0.583 -0.2451 -1.0072 0.3190 + 1871SOL OW 5855 3.259 1.028 3.489 0.3738 0.0041 0.1528 + 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0.256 1.2045 -0.5920 0.0437 + 1894SOL OW 5924 3.703 3.197 1.346 0.3659 0.0728 -0.6664 + 1894SOL HW1 5925 3.706 3.216 1.252 0.6520 -1.9190 -1.0815 + 1894SOL HW2 5926 3.678 3.280 1.387 0.1983 0.9420 -2.5045 + 1895SOL OW 5927 3.604 2.974 1.064 1.0291 0.0096 0.1060 + 1895SOL HW1 5928 3.593 3.063 1.098 0.0299 -0.3027 0.6200 + 1895SOL HW2 5929 3.660 2.984 0.988 0.6225 1.1296 -0.0475 + 1896SOL OW 5930 3.616 2.927 2.629 -0.7576 -0.2638 -0.5412 + 1896SOL HW1 5931 3.561 2.851 2.645 0.0504 -0.4722 1.4135 + 1896SOL HW2 5932 3.627 2.929 2.534 -1.2759 -2.2281 -0.6659 + 1897SOL OW 5933 1.742 3.020 0.968 0.3710 -0.3683 0.2971 + 1897SOL HW1 5934 1.783 2.950 1.019 -0.7693 -1.6869 -0.5472 + 1897SOL HW2 5935 1.811 3.085 0.956 1.2295 -0.9987 1.7483 + 1898SOL OW 5936 0.199 2.485 1.182 -0.0055 0.1320 0.5115 + 1898SOL HW1 5937 0.182 2.424 1.110 0.3382 1.9995 -1.1911 + 1898SOL HW2 5938 0.120 2.482 1.236 0.6147 -2.9596 1.3424 + 1899SOL OW 5939 3.182 2.458 0.571 0.3345 -0.2826 0.2790 + 1899SOL HW1 5940 3.183 2.477 0.665 -1.4544 1.9687 -0.1020 + 1899SOL HW2 5941 3.092 2.431 0.553 1.0116 -2.0224 -0.5547 + 1900SOL OW 5942 4.522 4.191 4.348 -0.4311 0.7762 -0.1647 + 1900SOL HW1 5943 4.573 4.252 4.295 2.0505 1.0977 2.5087 + 1900SOL HW2 5944 4.497 4.240 4.426 1.0469 -1.3713 1.7175 + 1901SOL OW 5945 3.653 2.339 4.375 0.3141 0.4005 0.0207 + 1901SOL HW1 5946 3.671 2.314 4.466 0.2273 -1.5120 -0.4577 + 1901SOL HW2 5947 3.577 2.397 4.381 -1.0688 -1.4508 1.0193 + 1902SOL OW 5948 2.140 2.743 1.327 0.2746 -0.0047 -0.1852 + 1902SOL HW1 5949 2.167 2.666 1.277 -0.2800 -0.9727 0.9655 + 1902SOL HW2 5950 2.218 2.769 1.376 -0.5659 -2.2957 2.5020 + 1903SOL OW 5951 2.346 2.518 4.428 0.0484 -0.3350 -0.1873 + 1903SOL HW1 5952 2.318 2.570 4.353 -1.8095 -0.2994 0.5007 + 1903SOL HW2 5953 2.386 2.581 4.487 -1.4745 0.2232 0.2908 + 1904SOL OW 5954 3.348 2.328 1.751 0.0759 0.3813 0.3827 + 1904SOL HW1 5955 3.311 2.240 1.752 -0.0651 0.4413 0.6912 + 1904SOL HW2 5956 3.353 2.353 1.843 0.6211 0.4861 0.3258 + 1905SOL OW 5957 3.116 2.488 1.671 0.2679 0.1117 0.1541 + 1905SOL HW1 5958 3.195 2.438 1.692 2.5473 4.1747 1.8123 + 1905SOL HW2 5959 3.050 2.455 1.733 1.5160 -1.2372 0.8072 + 1906SOL OW 5960 1.207 1.557 1.103 -0.7763 -0.7948 -0.5924 + 1906SOL HW1 5961 1.298 1.541 1.075 -0.4739 -0.2990 0.0930 + 1906SOL HW2 5962 1.200 1.653 1.105 -1.2503 -0.8358 -0.4296 + 1907SOL OW 5963 3.274 2.300 3.929 0.3998 0.1939 -0.0387 + 1907SOL HW1 5964 3.345 2.326 3.987 -0.8223 0.3981 1.4030 + 1907SOL HW2 5965 3.258 2.209 3.950 0.0004 0.2465 -0.1107 + 1908SOL OW 5966 4.493 1.785 4.294 0.3951 0.3188 -0.1683 + 1908SOL HW1 5967 4.413 1.813 4.338 0.3022 -1.0822 0.6033 + 1908SOL HW2 5968 4.463 1.731 4.220 0.6132 -0.4552 0.2960 + 1909SOL OW 5969 2.447 3.622 2.763 -0.3582 -1.0807 -0.5070 + 1909SOL HW1 5970 2.468 3.694 2.822 1.2717 -1.8513 -0.1262 + 1909SOL HW2 5971 2.431 3.547 2.820 -0.8241 -1.3376 -0.9584 + 1910SOL OW 5972 2.893 3.687 1.738 0.1291 -0.8147 -0.0926 + 1910SOL HW1 5973 2.804 3.656 1.757 -0.3295 0.9284 0.7078 + 1910SOL HW2 5974 2.928 3.714 1.822 1.1763 -0.8657 -0.5071 + 1911SOL OW 5975 1.901 2.619 1.382 -0.0174 -0.5636 -0.4328 + 1911SOL HW1 5976 1.870 2.608 1.472 0.7099 -1.2549 -0.2585 + 1911SOL HW2 5977 1.959 2.696 1.387 1.1476 -1.4489 -0.0020 + 1912SOL OW 5978 3.181 2.379 3.676 -0.0149 0.7452 -0.4796 + 1912SOL HW1 5979 3.215 2.359 3.763 1.2881 -0.1072 -1.1708 + 1912SOL HW2 5980 3.086 2.390 3.689 -0.1473 -1.5267 0.6982 + 1913SOL OW 5981 2.330 3.299 4.548 -0.0222 -0.0964 -0.0556 + 1913SOL HW1 5982 2.246 3.333 4.579 -0.7780 -0.7841 -1.3069 + 1913SOL HW2 5983 2.331 3.319 4.455 1.2898 0.0579 -0.0189 + 1914SOL OW 5984 3.903 3.318 0.494 0.1374 0.2463 -0.4251 + 1914SOL HW1 5985 3.895 3.411 0.514 1.3071 0.2846 -0.0635 + 1914SOL HW2 5986 3.915 3.314 0.400 -1.4770 0.3486 -0.6415 + 1915SOL OW 5987 1.632 1.774 0.881 0.2190 -0.2159 0.0055 + 1915SOL HW1 5988 1.683 1.845 0.919 -0.4601 0.3567 -0.1319 + 1915SOL HW2 5989 1.684 1.695 0.897 1.0291 0.3256 0.0608 + 1916SOL OW 5990 2.062 1.508 0.245 -0.0812 -1.1332 -0.6327 + 1916SOL HW1 5991 2.154 1.487 0.263 -0.3700 -1.1359 0.9741 + 1916SOL HW2 5992 2.062 1.602 0.227 -0.0864 -0.5392 2.1354 + 1917SOL OW 5993 3.142 3.026 1.312 -0.2285 -0.2013 -0.0701 + 1917SOL HW1 5994 3.152 3.020 1.217 2.9854 3.9005 -0.1164 + 1917SOL HW2 5995 3.195 2.954 1.346 -2.7272 -2.7298 -1.3252 + 1918SOL OW 5996 4.180 3.280 0.398 -0.3291 0.4615 -0.4781 + 1918SOL HW1 5997 4.179 3.365 0.441 -1.9601 0.8172 -1.1568 + 1918SOL HW2 5998 4.114 3.288 0.329 -1.2499 -1.6946 0.1230 + 1919SOL OW 5999 2.681 3.509 1.069 -0.0040 0.2269 -0.3017 + 1919SOL HW1 6000 2.601 3.479 1.024 -0.0546 2.1737 -1.5776 + 1919SOL HW2 6001 2.694 3.446 1.139 -0.5484 -2.2921 -2.3949 + 1920SOL OW 6002 3.068 0.297 1.050 0.1206 0.1125 -0.2420 + 1920SOL HW1 6003 3.081 0.382 1.008 -0.9083 0.2852 -0.2265 + 1920SOL HW2 6004 3.057 0.236 0.978 1.6574 -0.1628 -0.2736 + 1921SOL OW 6005 1.498 3.587 4.516 -0.6119 0.4576 0.5995 + 1921SOL HW1 6006 1.482 3.585 4.611 0.1358 0.9522 0.7358 + 1921SOL HW2 6007 1.583 3.545 4.505 -0.7063 0.3861 0.1458 + 1922SOL OW 6008 2.198 3.511 0.538 -0.2010 -0.4308 0.7881 + 1922SOL HW1 6009 2.290 3.506 0.564 1.1178 -0.6840 -3.4271 + 1922SOL HW2 6010 2.168 3.420 0.536 0.7632 -0.7550 -1.7208 + 1923SOL OW 6011 2.205 2.950 4.444 0.7635 0.4612 0.3152 + 1923SOL HW1 6012 2.298 2.972 4.448 0.1396 2.9039 2.4882 + 1923SOL HW2 6013 2.187 2.909 4.529 -0.4964 1.4860 0.5465 + 1924SOL OW 6014 2.126 2.216 1.275 0.6997 0.9617 0.3797 + 1924SOL HW1 6015 2.188 2.243 1.342 -0.2966 -2.1409 2.6605 + 1924SOL HW2 6016 2.140 2.122 1.264 -0.6967 0.9786 -2.1567 + 1925SOL OW 6017 2.548 2.627 0.656 0.2213 0.0284 -0.1975 + 1925SOL HW1 6018 2.477 2.681 0.691 1.8005 1.1455 1.3598 + 1925SOL HW2 6019 2.591 2.590 0.733 0.9895 -1.0917 -1.1381 + 1926SOL OW 6020 2.208 3.602 0.198 -0.2023 -0.2609 -0.1560 + 1926SOL HW1 6021 2.170 3.580 0.283 -1.5892 -0.7476 -0.8903 + 1926SOL HW2 6022 2.297 3.568 0.202 0.5471 1.7381 1.9598 + 1927SOL OW 6023 3.603 2.506 1.475 0.3025 0.3916 0.7614 + 1927SOL HW1 6024 3.689 2.549 1.472 0.7926 -0.6181 0.0348 + 1927SOL HW2 6025 3.609 2.446 1.549 0.9722 -1.1907 -0.5374 + 1928SOL OW 6026 2.692 3.431 0.778 -0.6622 0.2896 -0.3009 + 1928SOL HW1 6027 2.766 3.445 0.719 -0.1382 0.6692 0.4490 + 1928SOL HW2 6028 2.726 3.452 0.865 -0.8969 -2.0321 0.3835 + 1929SOL OW 6029 2.120 2.179 0.268 -0.0274 -0.2350 0.2761 + 1929SOL HW1 6030 2.207 2.140 0.253 0.9770 0.6447 3.5320 + 1929SOL HW2 6031 2.072 2.112 0.316 -0.2172 0.3476 0.9019 + 1930SOL OW 6032 3.654 3.835 0.535 -0.7184 0.7599 0.1508 + 1930SOL HW1 6033 3.590 3.896 0.498 -1.6596 -0.4716 -0.2914 + 1930SOL HW2 6034 3.722 3.829 0.468 -2.1328 -1.0178 -1.1557 + 1931SOL OW 6035 3.147 2.274 4.220 0.5469 -0.1156 -0.0267 + 1931SOL HW1 6036 3.155 2.343 4.285 -1.1639 0.6451 -0.6004 + 1931SOL HW2 6037 3.129 2.320 4.137 0.3893 -1.1778 -0.5969 + 1932SOL OW 6038 2.791 4.443 1.785 0.0701 0.1949 -0.1916 + 1932SOL HW1 6039 2.704 4.419 1.819 0.2842 0.9096 0.9012 + 1932SOL HW2 6040 2.852 4.399 1.843 0.4513 2.1979 0.9652 + 1933SOL OW 6041 3.806 3.168 1.615 -0.0879 -0.0447 0.1936 + 1933SOL HW1 6042 3.722 3.169 1.659 0.5108 1.1933 1.3439 + 1933SOL HW2 6043 3.785 3.145 1.524 -1.6798 0.3901 0.4350 + 1934SOL OW 6044 2.568 3.321 0.103 0.0702 -0.1112 0.4811 + 1934SOL HW1 6045 2.570 3.393 0.166 0.6745 0.3202 -0.0235 + 1934SOL HW2 6046 2.477 3.320 0.071 0.1533 0.6891 0.2007 + 1935SOL OW 6047 4.347 3.993 0.482 -0.3972 0.2157 -0.1207 + 1935SOL HW1 6048 4.290 3.969 0.555 0.0223 -2.1850 -0.5512 + 1935SOL HW2 6049 4.433 4.007 0.522 -0.4546 0.1652 0.0199 + 1936SOL OW 6050 3.886 4.324 4.332 0.3077 -0.3064 0.6937 + 1936SOL HW1 6051 3.943 4.332 4.256 -0.5205 -0.2971 0.0705 + 1936SOL HW2 6052 3.800 4.300 4.296 -0.8046 2.4401 1.3564 + 1937SOL OW 6053 2.046 2.792 0.743 0.8402 0.0134 0.1470 + 1937SOL HW1 6054 1.985 2.776 0.815 -1.8167 0.1203 -2.0440 + 1937SOL HW2 6055 2.089 2.707 0.729 -1.4709 -1.0590 -0.6960 + 1938SOL OW 6056 2.257 0.379 2.290 0.3525 -0.1089 -0.1612 + 1938SOL HW1 6057 2.348 0.364 2.318 0.5657 1.5140 0.0352 + 1938SOL HW2 6058 2.205 0.328 2.353 1.0193 0.5749 0.9696 + 1939SOL OW 6059 2.282 1.883 2.968 -0.6098 0.1986 -0.3510 + 1939SOL HW1 6060 2.186 1.882 2.975 -0.8171 2.3170 -2.2080 + 1939SOL HW2 6061 2.300 1.945 2.898 2.2075 0.8643 0.8859 + 1940SOL OW 6062 3.355 2.244 0.680 -0.3712 0.5947 -0.0473 + 1940SOL HW1 6063 3.339 2.269 0.589 -1.7653 -0.0863 -0.0016 + 1940SOL HW2 6064 3.450 2.254 0.691 0.1887 -1.5765 -2.2925 + 1941SOL OW 6065 4.050 3.321 0.908 0.1658 0.2366 -0.1809 + 1941SOL HW1 6066 4.065 3.359 0.994 1.5923 0.2557 -0.4249 + 1941SOL HW2 6067 4.041 3.227 0.924 -1.8363 0.4691 0.2373 + 1942SOL OW 6068 1.776 3.703 1.288 0.1547 -0.4968 -0.2212 + 1942SOL HW1 6069 1.799 3.641 1.218 0.1923 -0.5615 -0.1521 + 1942SOL HW2 6070 1.844 3.689 1.355 -0.5352 -1.2581 0.3397 + 1943SOL OW 6071 2.873 3.037 0.758 -0.3762 0.3845 -0.2172 + 1943SOL HW1 6072 2.907 2.952 0.730 -0.3061 0.1515 0.5636 + 1943SOL HW2 6073 2.797 3.052 0.703 0.3879 0.4300 -1.2766 + 1944SOL OW 6074 2.318 3.175 1.291 0.4665 0.3828 -0.6347 + 1944SOL HW1 6075 2.266 3.252 1.314 0.5732 0.3310 -0.2126 + 1944SOL HW2 6076 2.396 3.211 1.249 1.2920 0.5985 1.0472 + 1945SOL OW 6077 3.207 3.736 4.157 -0.6341 -0.7943 0.3002 + 1945SOL HW1 6078 3.246 3.761 4.074 0.6502 -0.6569 0.9380 + 1945SOL HW2 6079 3.153 3.812 4.182 -0.1318 -0.3792 0.1357 + 1946SOL OW 6080 3.078 4.329 2.253 -0.3802 0.2107 -0.2989 + 1946SOL HW1 6081 3.153 4.280 2.218 0.7651 1.1922 0.7431 + 1946SOL HW2 6082 3.069 4.297 2.343 -1.0964 0.2433 -0.3588 + 1947SOL OW 6083 4.443 2.783 1.263 -0.6072 -0.0135 -0.1437 + 1947SOL HW1 6084 4.360 2.824 1.287 1.1497 1.6563 3.5089 + 1947SOL HW2 6085 4.510 2.839 1.303 2.2474 -2.1357 -1.7354 + 1948SOL OW 6086 2.841 1.479 0.825 0.2441 0.0148 -0.1098 + 1948SOL HW1 6087 2.808 1.540 0.758 0.8472 0.6316 0.1477 + 1948SOL HW2 6088 2.922 1.520 0.856 -0.5148 0.1813 1.6546 + 1949SOL OW 6089 3.480 2.965 4.148 -0.1727 0.3427 0.2192 + 1949SOL HW1 6090 3.575 2.974 4.154 -0.1771 0.0622 0.7325 + 1949SOL HW2 6091 3.458 3.001 4.062 0.4598 -0.1641 -0.1578 + 1950SOL OW 6092 3.028 3.344 1.022 -0.0030 0.1973 0.1563 + 1950SOL HW1 6093 3.105 3.332 1.078 0.3746 -0.9209 -0.6014 + 1950SOL HW2 6094 2.992 3.256 1.010 -0.8191 0.5865 -0.3190 + 1951SOL OW 6095 3.067 2.435 4.467 0.2404 0.1130 -0.1855 + 1951SOL HW1 6096 2.983 2.478 4.483 0.1796 -0.6769 1.6211 + 1951SOL HW2 6097 3.047 2.341 4.468 0.5796 -0.0390 -2.9832 + 1952SOL OW 6098 3.590 3.462 1.424 0.2949 0.0226 -0.8413 + 1952SOL HW1 6099 3.506 3.450 1.470 1.5734 2.6027 2.2991 + 1952SOL HW2 6100 3.600 3.556 1.416 2.9753 -0.2629 -1.1042 + 1953SOL OW 6101 2.110 3.734 1.210 -0.2552 0.0954 0.3909 + 1953SOL HW1 6102 2.107 3.707 1.302 -0.2591 0.3695 0.4725 + 1953SOL HW2 6103 2.187 3.790 1.204 1.0898 -1.8070 -0.3041 + 1954SOL OW 6104 3.694 2.607 2.389 0.0465 -0.4239 0.3700 + 1954SOL HW1 6105 3.681 2.646 2.303 1.1826 0.7440 0.7148 + 1954SOL HW2 6106 3.784 2.573 2.386 -0.2765 -1.3245 0.7324 + 1955SOL OW 6107 3.704 3.476 1.693 0.4592 -0.4167 0.6766 + 1955SOL HW1 6108 3.737 3.430 1.616 2.2858 2.0304 -0.0591 + 1955SOL HW2 6109 3.637 3.418 1.729 0.2063 -1.9986 -2.2388 + 1956SOL OW 6110 3.119 1.327 4.410 -0.4062 0.3950 0.2010 + 1956SOL HW1 6111 3.052 1.342 4.343 0.3409 -1.0983 -0.9154 + 1956SOL HW2 6112 3.180 1.266 4.369 -0.6052 -1.5666 2.6897 + 1957SOL OW 6113 1.874 2.703 4.440 -0.2197 -0.2071 -0.0102 + 1957SOL HW1 6114 1.925 2.653 4.377 1.1549 0.4842 0.5261 + 1957SOL HW2 6115 1.860 2.642 4.513 1.0953 0.0547 0.4658 + 1958SOL OW 6116 2.997 3.441 1.784 -0.3524 0.2899 0.5714 + 1958SOL HW1 6117 2.955 3.524 1.763 -1.1406 -0.2835 -0.1978 + 1958SOL HW2 6118 2.985 3.388 1.705 0.0890 -0.5755 1.0751 + 1959SOL OW 6119 2.063 3.356 0.047 0.0956 0.4681 0.0026 + 1959SOL HW1 6120 2.057 3.441 0.091 0.8046 0.6609 -0.2769 + 1959SOL HW2 6121 1.975 3.320 0.055 0.0514 0.7801 1.0194 + 1960SOL OW 6122 2.751 3.253 1.305 0.7006 0.1644 -0.7139 + 1960SOL HW1 6123 2.829 3.227 1.354 2.3237 0.9540 -2.7640 + 1960SOL HW2 6124 2.733 3.179 1.247 1.2929 0.8369 -1.7929 + 1961SOL OW 6125 2.729 2.310 1.485 -0.0536 0.3689 0.2180 + 1961SOL HW1 6126 2.702 2.221 1.466 0.9037 -0.5164 2.8578 + 1961SOL HW2 6127 2.797 2.301 1.551 0.1232 3.0519 0.4531 + 1962SOL OW 6128 0.511 2.490 0.279 -0.5301 -0.4326 -0.1142 + 1962SOL HW1 6129 0.548 2.578 0.270 -1.6772 -0.1315 -2.2379 + 1962SOL HW2 6130 0.537 2.445 0.198 0.9097 -2.3997 1.3914 + 1963SOL OW 6131 2.515 3.440 1.540 0.1180 -0.3927 -0.1558 + 1963SOL HW1 6132 2.481 3.458 1.628 -1.0883 -2.7003 -0.1198 + 1963SOL HW2 6133 2.489 3.516 1.488 -0.1594 0.4548 1.2057 + 1964SOL OW 6134 2.750 2.988 0.515 0.4088 -0.1167 -0.3192 + 1964SOL HW1 6135 2.796 3.062 0.475 0.0836 0.2597 -0.0057 + 1964SOL HW2 6136 2.682 2.965 0.452 -1.3092 1.6869 0.8279 + 1965SOL OW 6137 2.880 3.159 1.656 -0.0129 -0.0746 -0.2027 + 1965SOL HW1 6138 2.950 3.178 1.594 -0.0402 -0.8757 -0.4802 + 1965SOL HW2 6139 2.923 3.162 1.742 0.1899 0.2478 -0.3155 + 1966SOL OW 6140 2.362 3.506 1.127 -0.1273 -0.2130 0.4520 + 1966SOL HW1 6141 2.304 3.490 1.201 -0.0386 1.1422 0.8354 + 1966SOL HW2 6142 2.386 3.419 1.095 -1.5621 -0.7880 0.9181 + 1967SOL OW 6143 3.577 3.208 1.745 -0.0408 -0.0148 0.1962 + 1967SOL HW1 6144 3.492 3.210 1.701 0.4943 1.2745 -0.7972 + 1967SOL HW2 6145 3.555 3.196 1.838 -1.3559 1.3343 0.0769 + 1968SOL OW 6146 3.524 0.682 1.201 0.0229 0.3683 -0.6291 + 1968SOL HW1 6147 3.465 0.611 1.179 0.3213 0.0646 -0.4649 + 1968SOL HW2 6148 3.558 0.713 1.117 -0.1152 0.3196 -0.7017 + 1969SOL OW 6149 2.666 3.592 1.844 -0.6590 -0.6602 0.5298 + 1969SOL HW1 6150 2.682 3.557 1.932 -3.4172 -1.2911 0.8306 + 1969SOL HW2 6151 2.579 3.559 1.821 -0.9190 1.3523 -1.5106 + 1970SOL OW 6152 2.483 2.962 0.741 -0.4142 0.3589 -0.0090 + 1970SOL HW1 6153 2.408 2.993 0.691 -1.4168 0.8571 1.7680 + 1970SOL HW2 6154 2.559 2.996 0.693 -1.2839 -0.3437 -1.9452 + 1971SOL OW 6155 3.925 2.794 0.950 -0.0851 -0.3857 0.4247 + 1971SOL HW1 6156 3.848 2.741 0.932 -0.8209 0.7465 0.1814 + 1971SOL HW2 6157 3.993 2.758 0.892 -1.0454 0.0287 -0.9830 + 1972SOL OW 6158 3.142 2.062 3.787 -0.4534 -0.0274 -0.5687 + 1972SOL HW1 6159 3.186 2.037 3.869 0.5359 -0.1338 -1.1346 + 1972SOL HW2 6160 3.169 1.995 3.724 -0.8827 0.2969 -1.1009 + 1973SOL OW 6161 3.954 3.080 1.005 0.1345 0.6098 0.4503 + 1973SOL HW1 6162 3.894 3.060 0.933 1.1662 -0.1560 -0.2201 + 1973SOL HW2 6163 4.009 3.002 1.012 0.8887 1.2051 1.2147 + 1974SOL OW 6164 3.931 1.398 1.045 -0.0809 0.2045 0.6807 + 1974SOL HW1 6165 3.908 1.342 1.118 -0.0464 0.0023 0.5382 + 1974SOL HW2 6166 3.980 1.340 0.985 -1.6317 -0.0866 -0.3313 + 1975SOL OW 6167 3.688 1.787 0.792 -0.0875 -1.2247 0.1634 + 1975SOL HW1 6168 3.734 1.841 0.728 -0.7229 1.0186 1.5302 + 1975SOL HW2 6169 3.729 1.809 0.876 -1.2905 -1.8111 0.9218 + 1976SOL OW 6170 2.156 4.506 4.102 -0.0256 -0.6197 0.2360 + 1976SOL HW1 6171 2.189 4.594 4.121 1.3974 -0.8179 -1.2849 + 1976SOL HW2 6172 2.231 4.458 4.068 -0.9790 -2.2064 0.3076 + 1977SOL OW 6173 3.152 4.269 1.201 -0.2749 -0.7615 -0.3594 + 1977SOL HW1 6174 3.144 4.282 1.296 -0.4698 0.3981 -0.5316 + 1977SOL HW2 6175 3.181 4.354 1.168 1.8312 -1.7254 -1.0915 + 1978SOL OW 6176 1.820 3.786 2.052 0.4604 -0.1400 0.3737 + 1978SOL HW1 6177 1.831 3.710 1.995 0.2572 0.7536 -0.8690 + 1978SOL HW2 6178 1.732 3.776 2.088 0.0867 -0.0235 -0.4966 + 1979SOL OW 6179 3.602 2.424 3.653 0.2364 0.0720 0.3066 + 1979SOL HW1 6180 3.565 2.336 3.658 1.3291 -0.4695 -1.0453 + 1979SOL HW2 6181 3.550 2.475 3.715 -1.9067 -0.9707 -0.6010 + 1980SOL OW 6182 4.266 3.638 0.695 -0.0292 -0.5342 0.2733 + 1980SOL HW1 6183 4.332 3.701 0.724 1.2621 -3.2161 3.5221 + 1980SOL HW2 6184 4.195 3.646 0.759 -0.2118 -1.7722 0.2472 + 1981SOL OW 6185 2.282 3.272 0.803 -0.1050 0.2099 0.2150 + 1981SOL HW1 6186 2.249 3.182 0.801 0.3809 0.0176 0.8324 + 1981SOL HW2 6187 2.208 3.324 0.835 -0.5086 0.0923 -0.4991 + 1982SOL OW 6188 2.010 3.040 0.389 -0.0622 -0.0368 0.2204 + 1982SOL HW1 6189 2.038 3.111 0.331 1.2283 -0.3556 0.4188 + 1982SOL HW2 6190 1.928 3.008 0.352 1.1008 -0.7256 -1.8680 + 1983SOL OW 6191 2.169 3.396 1.304 0.4385 0.1225 0.1204 + 1983SOL HW1 6192 2.170 3.478 1.353 1.3181 0.0156 0.2916 + 1983SOL HW2 6193 2.077 3.381 1.283 0.5174 2.4715 -2.1464 + 1984SOL OW 6194 4.022 2.404 0.606 0.3716 0.2263 -0.5106 + 1984SOL HW1 6195 4.036 2.488 0.650 -1.3351 0.9781 -1.3435 + 1984SOL HW2 6196 3.927 2.394 0.603 0.5241 -0.9436 -1.8814 + 1985SOL OW 6197 1.055 0.233 1.122 0.1372 0.3538 -0.0534 + 1985SOL HW1 6198 1.074 0.227 1.028 -0.2432 2.7009 -0.3199 + 1985SOL HW2 6199 1.141 0.230 1.164 0.1689 -3.4606 -0.2408 + 1986SOL OW 6200 3.705 2.647 1.000 0.0090 -0.0289 0.2560 + 1986SOL HW1 6201 3.693 2.600 1.082 0.0359 1.5113 1.1450 + 1986SOL HW2 6202 3.616 2.664 0.969 -0.0640 2.0466 1.5100 + 1987SOL OW 6203 2.196 2.840 0.490 -0.8665 -0.3170 0.2949 + 1987SOL HW1 6204 2.166 2.828 0.580 -1.2223 0.1613 0.2385 + 1987SOL HW2 6205 2.155 2.921 0.461 0.6697 0.4717 0.2896 + 1988SOL OW 6206 3.214 3.434 1.410 -0.0149 0.0103 -0.4558 + 1988SOL HW1 6207 3.249 3.382 1.338 2.5200 -0.5644 1.1463 + 1988SOL HW2 6208 3.199 3.521 1.371 2.6460 0.1031 -1.3907 + 1989SOL OW 6209 3.149 2.727 1.250 0.6417 0.0970 0.7038 + 1989SOL HW1 6210 3.126 2.695 1.162 -0.6050 -0.2553 1.1435 + 1989SOL HW2 6211 3.243 2.741 1.246 0.7085 -0.5621 -0.4923 + 1990SOL OW 6212 3.383 1.523 0.593 0.1633 0.2844 0.1905 + 1990SOL HW1 6213 3.321 1.596 0.581 -0.5134 0.0544 2.0997 + 1990SOL HW2 6214 3.385 1.510 0.688 0.5004 -2.0059 -0.1181 + 1991SOL OW 6215 1.864 4.258 0.907 -0.2892 0.3090 0.0782 + 1991SOL HW1 6216 1.941 4.274 0.851 -0.7618 -0.5812 -0.8551 + 1991SOL HW2 6217 1.825 4.178 0.871 -2.3884 1.4479 -0.2543 + 1992SOL OW 6218 3.358 3.476 0.180 0.5954 0.2593 0.0586 + 1992SOL HW1 6219 3.366 3.400 0.122 1.3490 -0.5869 1.2347 + 1992SOL HW2 6220 3.351 3.438 0.268 -0.7104 1.5138 0.5094 + 1993SOL OW 6221 3.662 2.228 3.982 -0.6571 0.4595 0.6566 + 1993SOL HW1 6222 3.643 2.194 3.894 1.1235 1.1161 -0.0242 + 1993SOL HW2 6223 3.586 2.280 4.005 -1.5816 -0.5486 -0.0756 + 1994SOL OW 6224 3.187 1.919 3.536 -0.2620 -0.7725 0.6706 + 1994SOL HW1 6225 3.270 1.954 3.504 -0.7446 -1.0726 -0.9365 + 1994SOL HW2 6226 3.183 1.830 3.501 -1.3117 -0.7147 0.6408 + 1995SOL OW 6227 0.272 1.117 1.241 -0.6437 -0.2436 -0.3405 + 1995SOL HW1 6228 0.241 1.026 1.243 -0.4632 -0.3134 -0.6651 + 1995SOL HW2 6229 0.269 1.146 1.332 -0.0012 -0.8120 -0.1376 + 1996SOL OW 6230 2.144 2.838 0.129 0.1229 -0.6586 -0.4939 + 1996SOL HW1 6231 2.179 2.749 0.140 0.8699 -0.5140 -1.6655 + 1996SOL HW2 6232 2.197 2.892 0.187 1.7221 -0.4713 -2.1180 + 1997SOL OW 6233 2.379 3.146 0.513 -0.2377 0.0736 -0.0330 + 1997SOL HW1 6234 2.466 3.181 0.498 -0.9506 0.8051 -2.8634 + 1997SOL HW2 6235 2.331 3.218 0.554 -0.2778 0.6604 -1.0956 + 1998SOL OW 6236 2.844 3.433 2.672 -0.5838 0.1035 -0.4693 + 1998SOL HW1 6237 2.785 3.373 2.626 1.3716 -0.3045 -2.4883 + 1998SOL HW2 6238 2.928 3.423 2.628 0.3629 2.6302 0.6866 + 1999SOL OW 6239 3.994 4.364 2.039 0.0640 0.5714 0.0043 + 1999SOL HW1 6240 4.018 4.315 2.118 2.4378 2.2595 0.3836 + 1999SOL HW2 6241 3.922 4.420 2.066 -1.1478 -1.0367 0.1612 + 2000SOL OW 6242 3.406 2.647 3.127 0.2987 0.4171 -0.2707 + 2000SOL HW1 6243 3.338 2.605 3.075 0.6150 -0.4845 0.0359 + 2000SOL HW2 6244 3.473 2.672 3.063 0.4168 -0.1552 -0.3685 + 2001SOL OW 6245 2.023 2.883 2.556 0.2550 -0.2359 0.2651 + 2001SOL HW1 6246 2.115 2.879 2.532 -0.0972 0.2123 -1.2140 + 2001SOL HW2 6247 1.991 2.964 2.517 -0.4451 0.3308 1.9634 + 2002SOL OW 6248 3.438 2.695 3.859 0.0797 0.1837 0.1271 + 2002SOL HW1 6249 3.363 2.737 3.900 -1.2835 -0.5840 -1.5521 + 2002SOL HW2 6250 3.405 2.660 3.776 2.0105 -1.1487 -0.1238 + 2003SOL OW 6251 3.110 2.669 4.133 -0.0268 0.8234 0.2927 + 2003SOL HW1 6252 3.103 2.737 4.200 -0.2691 -0.0611 1.1741 + 2003SOL HW2 6253 3.151 2.713 4.058 -0.5785 2.0483 0.6927 + 2004SOL OW 6254 1.525 2.637 3.153 0.0753 0.5662 -0.0752 + 2004SOL HW1 6255 1.519 2.719 3.105 0.7625 -0.0138 -1.1875 + 2004SOL HW2 6256 1.516 2.662 3.245 -2.4862 1.5525 -0.5611 + 2005SOL OW 6257 3.079 3.396 2.326 -0.4373 0.4195 -0.7935 + 2005SOL HW1 6258 3.089 3.477 2.276 -0.2683 -0.8985 -2.9581 + 2005SOL HW2 6259 3.004 3.352 2.287 1.5125 -2.0572 -1.9330 + 2006SOL OW 6260 1.481 2.113 3.979 -0.3215 0.1999 -0.5381 + 2006SOL HW1 6261 1.411 2.177 3.962 1.6289 2.3866 -0.6747 + 2006SOL HW2 6262 1.557 2.167 3.999 1.6504 -2.1246 -1.6172 + 2007SOL OW 6263 2.868 2.854 2.799 0.0514 -0.1603 0.1998 + 2007SOL HW1 6264 2.928 2.784 2.774 -0.3913 -0.5181 0.1289 + 2007SOL HW2 6265 2.852 2.840 2.892 -0.2023 -0.2835 0.1394 + 2008SOL OW 6266 1.038 3.993 1.671 -0.1678 0.0521 0.5339 + 2008SOL HW1 6267 0.944 3.988 1.657 0.2237 0.0737 -2.4105 + 2008SOL HW2 6268 1.061 4.084 1.653 0.4654 -0.0243 0.9161 + 2009SOL OW 6269 3.786 3.027 3.600 -0.4591 0.3165 0.4859 + 2009SOL HW1 6270 3.745 2.964 3.659 -1.4423 0.0699 -0.4391 + 2009SOL HW2 6271 3.788 2.982 3.515 -4.7538 2.9079 -1.1391 + 2010SOL OW 6272 1.419 4.178 3.003 -0.1907 -0.3910 -0.1156 + 2010SOL HW1 6273 1.384 4.132 2.928 -2.5495 0.0826 0.6573 + 2010SOL HW2 6274 1.441 4.109 3.066 1.4354 -0.7609 -1.0625 + 2011SOL OW 6275 2.092 3.174 4.128 0.6480 -0.6773 0.2768 + 2011SOL HW1 6276 2.043 3.168 4.210 1.2146 -0.9196 0.6021 + 2011SOL HW2 6277 2.149 3.097 4.128 0.2813 -0.9539 -0.5919 + 2012SOL OW 6278 2.216 3.000 1.083 -0.0172 -0.2294 0.0758 + 2012SOL HW1 6279 2.267 3.074 1.114 -1.1855 0.8996 -0.6321 + 2012SOL HW2 6280 2.151 2.985 1.152 -0.6168 0.2644 -0.3732 + 2013SOL OW 6281 3.154 2.167 2.760 -0.7663 0.0516 -0.6407 + 2013SOL HW1 6282 3.092 2.129 2.823 -0.9991 -2.4355 -2.2958 + 2013SOL HW2 6283 3.098 2.215 2.698 -0.7976 0.0840 -0.5872 + 2014SOL OW 6284 3.778 3.432 3.271 0.0641 -0.1175 -0.5843 + 2014SOL HW1 6285 3.771 3.383 3.353 -0.4943 2.2349 0.8376 + 2014SOL HW2 6286 3.699 3.410 3.222 -0.0945 -0.7600 -0.0431 + 2015SOL OW 6287 4.030 2.379 3.755 0.1070 -0.1090 -0.2534 + 2015SOL HW1 6288 3.974 2.345 3.685 -1.0391 0.0298 0.5816 + 2015SOL HW2 6289 4.070 2.302 3.794 -1.8432 -0.4744 1.0968 + 2016SOL OW 6290 3.240 1.453 2.637 -0.2570 -0.2600 0.1790 + 2016SOL HW1 6291 3.187 1.435 2.560 -1.0182 -0.6772 0.7939 + 2016SOL HW2 6292 3.204 1.534 2.672 -0.0433 -0.1781 0.2069 + 2017SOL OW 6293 3.239 3.146 2.938 -0.0197 -0.4170 0.6284 + 2017SOL HW1 6294 3.253 3.056 2.969 -1.0021 -0.6999 0.2778 + 2017SOL HW2 6295 3.144 3.152 2.925 -0.0375 0.8593 1.2182 + 2018SOL OW 6296 1.654 3.180 2.988 0.2862 -0.2028 -0.6839 + 2018SOL HW1 6297 1.606 3.257 2.957 -1.5526 -0.2099 1.9464 + 2018SOL HW2 6298 1.728 3.216 3.037 -0.1194 -0.1029 -0.1383 + 2019SOL OW 6299 3.181 3.147 2.254 0.0580 0.4328 0.9907 + 2019SOL HW1 6300 3.269 3.147 2.292 0.8689 -0.0580 -0.8143 + 2019SOL HW2 6301 3.158 3.240 2.249 -0.0300 0.5104 2.5634 + 2020SOL OW 6302 2.171 4.288 0.082 0.0056 0.6708 0.0531 + 2020SOL HW1 6303 2.081 4.270 0.055 -0.2659 0.7300 0.8809 + 2020SOL HW2 6304 2.190 4.374 0.045 0.2890 -0.0515 -1.4812 + 2021SOL OW 6305 0.108 2.567 1.712 0.6957 0.4157 0.1893 + 2021SOL HW1 6306 0.133 2.510 1.640 3.0455 0.4967 0.9223 + 2021SOL HW2 6307 0.118 2.656 1.678 0.6918 0.4390 0.2477 + 2022SOL OW 6308 3.776 3.730 3.435 0.5835 -0.2452 -0.0091 + 2022SOL HW1 6309 3.705 3.767 3.382 1.2220 -0.5380 -1.0813 + 2022SOL HW2 6310 3.856 3.757 3.389 1.1169 -1.2478 0.3320 + 2023SOL OW 6311 2.825 2.084 2.662 0.2240 0.3994 0.1676 + 2023SOL HW1 6312 2.899 2.026 2.640 0.4560 1.1875 -1.1469 + 2023SOL HW2 6313 2.767 2.029 2.714 1.4657 -0.4037 0.7422 + 2024SOL OW 6314 3.815 3.465 3.863 0.0380 -0.5703 -0.2567 + 2024SOL HW1 6315 3.872 3.400 3.904 -1.5460 -0.4979 2.2015 + 2024SOL HW2 6316 3.867 3.502 3.792 2.2485 -2.0098 0.5607 + 2025SOL OW 6317 2.985 4.164 2.622 0.1224 0.2256 -0.0462 + 2025SOL HW1 6318 3.020 4.253 2.616 -1.4324 1.2375 3.9437 + 2025SOL HW2 6319 2.893 4.173 2.594 -0.3468 0.1449 1.4272 + 2026SOL OW 6320 3.489 2.924 3.003 -0.0374 0.0010 -0.1064 + 2026SOL HW1 6321 3.411 2.902 2.952 -0.1790 -1.7495 0.8344 + 2026SOL HW2 6322 3.548 2.850 2.989 0.4465 0.1276 1.2370 + 2027SOL OW 6323 2.607 2.575 3.883 -0.4443 0.2219 -0.1129 + 2027SOL HW1 6324 2.557 2.645 3.926 -0.2063 1.2071 -1.3982 + 2027SOL HW2 6325 2.603 2.501 3.944 -1.2777 1.1366 0.9599 + 2028SOL OW 6326 2.922 2.081 3.563 -0.2074 0.0066 -0.4019 + 2028SOL HW1 6327 2.886 2.151 3.617 0.8241 0.4869 -0.3274 + 2028SOL HW2 6328 3.017 2.092 3.570 -0.0594 0.0970 -2.3414 + 2029SOL OW 6329 1.738 4.269 2.894 -0.0891 0.5328 0.1461 + 2029SOL HW1 6330 1.730 4.314 2.977 -1.2470 0.0911 0.2798 + 2029SOL HW2 6331 1.756 4.338 2.830 -2.6552 1.2993 0.2189 + 2030SOL OW 6332 1.763 3.619 3.958 -0.5856 0.6646 0.4259 + 2030SOL HW1 6333 1.743 3.616 3.864 -0.7125 0.2405 0.4658 + 2030SOL HW2 6334 1.677 3.626 4.000 -0.7103 -1.7778 0.6253 + 2031SOL OW 6335 4.253 1.839 4.403 0.0352 -0.9633 0.1687 + 2031SOL HW1 6336 4.233 1.745 4.403 -1.6531 -0.6306 1.4323 + 2031SOL HW2 6337 4.171 1.881 4.377 0.0261 0.2916 2.1318 + 2032SOL OW 6338 3.618 3.220 2.504 0.8327 -0.5038 0.3631 + 2032SOL HW1 6339 3.634 3.295 2.561 1.4551 -1.0843 0.9627 + 2032SOL HW2 6340 3.702 3.204 2.461 0.0662 0.6970 -1.6775 + 2033SOL OW 6341 3.940 2.925 2.968 -0.5374 -0.2772 -0.0623 + 2033SOL HW1 6342 3.939 2.965 2.881 -2.3866 -1.0864 -0.4295 + 2033SOL HW2 6343 3.869 2.967 3.015 0.4356 0.1239 1.0565 + 2034SOL OW 6344 4.074 4.018 3.510 0.5973 -0.5988 -0.3320 + 2034SOL HW1 6345 4.168 4.022 3.525 0.5314 -0.7463 0.1195 + 2034SOL HW2 6346 4.063 3.951 3.443 0.7862 -0.7951 -0.1646 + 2035SOL OW 6347 4.154 2.495 2.923 0.2878 -0.0343 0.0717 + 2035SOL HW1 6348 4.087 2.453 2.977 -0.6996 0.3638 -0.8081 + 2035SOL HW2 6349 4.232 2.441 2.934 -0.5110 -1.1772 0.2127 + 2036SOL OW 6350 2.701 3.273 3.343 0.2579 -0.0895 -0.2923 + 2036SOL HW1 6351 2.703 3.364 3.371 -1.0693 0.2057 -1.1224 + 2036SOL HW2 6352 2.790 3.241 3.358 0.4505 1.0322 0.9994 + 2037SOL OW 6353 3.604 2.487 3.370 -0.2146 0.1759 -0.0724 + 2037SOL HW1 6354 3.571 2.577 3.363 -0.7918 0.0439 0.8551 + 2037SOL HW2 6355 3.601 2.468 3.464 1.4150 -0.2541 -0.0967 + 2038SOL OW 6356 2.978 2.920 0.256 -1.0170 0.6124 0.3722 + 2038SOL HW1 6357 2.890 2.948 0.228 -1.9005 -1.2459 1.2142 + 2038SOL HW2 6358 3.033 2.996 0.238 -2.4797 1.2577 -1.6666 + 2039SOL OW 6359 3.354 3.261 1.582 0.4215 0.1716 0.7384 + 2039SOL HW1 6360 3.314 3.334 1.535 0.8698 0.2031 0.4115 + 2039SOL HW2 6361 3.285 3.194 1.584 0.3702 0.2093 0.1406 + 2040SOL OW 6362 1.920 2.181 3.352 -0.2661 0.0080 -0.1663 + 2040SOL HW1 6363 2.014 2.196 3.340 -0.4125 0.8185 -0.3152 + 2040SOL HW2 6364 1.900 2.217 3.438 -0.5312 0.2621 -0.3318 + 2041SOL OW 6365 3.368 2.845 1.477 0.1727 0.0869 0.3171 + 2041SOL HW1 6366 3.413 2.903 1.415 0.0425 1.4472 1.4688 + 2041SOL HW2 6367 3.437 2.815 1.536 0.2108 -0.8278 -0.1805 + 2042SOL OW 6368 2.682 4.570 1.509 0.0699 0.4728 -0.5834 + 2042SOL HW1 6369 2.730 4.568 1.592 0.6614 0.0352 -0.9377 + 2042SOL HW2 6370 2.667 4.663 1.492 0.3642 0.5866 -0.2273 + 2043SOL OW 6371 2.168 3.680 2.657 0.0846 0.1833 0.3212 + 2043SOL HW1 6372 2.135 3.729 2.733 2.1529 3.1703 -0.6462 + 2043SOL HW2 6373 2.256 3.653 2.682 -0.1642 -1.0839 -0.0877 + 2044SOL OW 6374 3.357 4.071 2.639 0.0810 0.0602 0.1993 + 2044SOL HW1 6375 3.306 4.015 2.697 0.2678 -0.5015 -0.1762 + 2044SOL HW2 6376 3.427 4.015 2.607 0.0670 0.4126 -0.4530 + 2045SOL OW 6377 2.843 0.723 3.592 0.0820 0.5716 -0.3863 + 2045SOL HW1 6378 2.932 0.738 3.562 -0.6915 2.2953 -1.9299 + 2045SOL HW2 6379 2.789 0.733 3.513 -1.5243 -0.0182 0.5982 + 2046SOL OW 6380 2.844 2.320 2.809 0.2194 -0.0261 0.1856 + 2046SOL HW1 6381 2.873 2.363 2.728 1.7722 -0.6495 0.3767 + 2046SOL HW2 6382 2.806 2.237 2.780 0.6227 -0.1750 0.0791 + 2047SOL OW 6383 2.801 0.109 3.242 -0.1285 -0.0634 -0.2020 + 2047SOL HW1 6384 2.836 0.195 3.265 -0.2376 0.0110 -0.3105 + 2047SOL HW2 6385 2.751 0.082 3.319 1.5305 -0.9098 0.5934 + 2048SOL OW 6386 3.619 2.600 4.034 -0.4173 -0.4842 -0.0466 + 2048SOL HW1 6387 3.552 2.626 3.971 -0.1854 0.8464 0.2424 + 2048SOL HW2 6388 3.693 2.657 4.014 -0.2976 -0.1378 1.3435 + 2049SOL OW 6389 1.646 3.779 1.774 -0.1473 0.1435 0.0547 + 2049SOL HW1 6390 1.719 3.785 1.712 -0.0582 0.3757 0.1804 + 2049SOL HW2 6391 1.575 3.828 1.732 -0.9296 -1.8584 -1.0430 + 2050SOL OW 6392 3.273 3.550 2.156 0.2678 0.5435 0.1088 + 2050SOL HW1 6393 3.234 3.481 2.101 0.4141 0.5541 -0.0067 + 2050SOL HW2 6394 3.207 3.619 2.157 -0.8462 -0.4997 2.0297 + 2051SOL OW 6395 3.232 4.103 4.415 -0.5514 -0.1470 -0.0015 + 2051SOL HW1 6396 3.160 4.151 4.455 0.1160 0.2165 0.7734 + 2051SOL HW2 6397 3.218 4.012 4.442 -1.6159 -0.3419 -1.1825 + 2052SOL OW 6398 2.584 3.586 2.520 0.0378 0.0303 0.3851 + 2052SOL HW1 6399 2.553 3.596 2.610 -0.9215 0.0729 0.0572 + 2052SOL HW2 6400 2.517 3.629 2.467 1.1113 0.8906 -0.2755 + 2053SOL OW 6401 2.795 3.212 2.464 1.0448 0.3269 0.4404 + 2053SOL HW1 6402 2.869 3.173 2.417 1.5408 1.6803 0.0564 + 2053SOL HW2 6403 2.758 3.140 2.515 2.6741 -0.3641 0.6955 + 2054SOL OW 6404 1.813 3.792 2.748 -0.9665 0.3612 0.4416 + 2054SOL HW1 6405 1.812 3.815 2.655 1.3941 -0.3541 0.1960 + 2054SOL HW2 6406 1.779 3.703 2.751 1.1698 -0.5073 -0.0597 + 2055SOL OW 6407 1.782 1.643 3.145 0.0201 -0.2013 0.0077 + 2055SOL HW1 6408 1.873 1.669 3.159 0.3790 -1.6313 0.4589 + 2055SOL HW2 6409 1.732 1.693 3.209 0.5165 0.4053 -0.0766 + 2056SOL OW 6410 0.027 2.565 2.591 -0.1772 -0.8317 0.7204 + 2056SOL HW1 6411 0.088 2.537 2.660 0.0610 1.1178 1.3231 + 2056SOL HW2 6412 0.080 2.564 2.511 0.7493 1.1405 1.2873 + 2057SOL OW 6413 3.171 1.713 2.719 0.0765 0.7598 -0.1080 + 2057SOL HW1 6414 3.247 1.767 2.698 -0.7646 1.2516 -1.9617 + 2057SOL HW2 6415 3.096 1.772 2.713 -0.3184 0.8105 3.8285 + 2058SOL OW 6416 3.048 2.427 4.023 -0.4109 -0.2583 0.5044 + 2058SOL HW1 6417 3.121 2.407 3.965 -2.0982 1.3101 -2.2532 + 2058SOL HW2 6418 3.068 2.513 4.059 -0.7813 0.0535 -0.0404 + 2059SOL OW 6419 1.922 3.336 1.237 0.1300 -0.2117 0.9054 + 2059SOL HW1 6420 1.926 3.268 1.170 -0.7684 -0.8530 1.4939 + 2059SOL HW2 6421 1.828 3.348 1.254 0.3871 -2.1348 4.1232 + 2060SOL OW 6422 3.771 2.497 3.115 0.9274 -0.0688 0.2985 + 2060SOL HW1 6423 3.707 2.468 3.180 -0.1688 -0.1068 -0.7694 + 2060SOL HW2 6424 3.818 2.417 3.090 -0.2718 -0.4845 -0.6838 + 2061SOL OW 6425 3.048 3.777 2.674 -0.0505 0.9595 -0.0408 + 2061SOL HW1 6426 3.061 3.808 2.584 1.2946 -1.1727 -0.6405 + 2061SOL HW2 6427 2.956 3.751 2.677 -0.3814 2.0725 -0.4695 + 2062SOL OW 6428 2.299 2.791 2.574 -0.2398 -0.0212 0.2156 + 2062SOL HW1 6429 2.293 2.746 2.658 -0.0858 -1.7560 -0.6846 + 2062SOL HW2 6430 2.393 2.802 2.559 -0.2957 1.4693 0.8711 + 2063SOL OW 6431 2.420 0.673 3.789 0.4081 -0.5330 -0.8399 + 2063SOL HW1 6432 2.509 0.695 3.763 -0.3430 2.5271 -1.1083 + 2063SOL HW2 6433 2.383 0.629 3.713 0.5314 1.6836 -2.2409 + 2064SOL OW 6434 1.793 4.398 3.176 -0.1656 -0.3669 -0.2066 + 2064SOL HW1 6435 1.805 4.321 3.231 -1.6994 -0.1348 0.4945 + 2064SOL HW2 6436 1.867 4.455 3.198 1.2359 -1.8220 -1.0879 + 2065SOL OW 6437 3.185 3.026 1.638 0.1634 0.4423 0.2454 + 2065SOL HW1 6438 3.120 2.967 1.676 -1.2364 1.2455 -0.8523 + 2065SOL HW2 6439 3.257 2.969 1.612 0.4236 -0.3240 2.5165 + 2066SOL OW 6440 3.352 1.180 2.710 -0.0845 0.1785 -0.4950 + 2066SOL HW1 6441 3.267 1.136 2.711 0.2794 -0.5345 0.1142 + 2066SOL HW2 6442 3.331 1.273 2.704 -0.8483 -0.0972 -2.4122 + 2067SOL OW 6443 1.577 3.354 2.542 0.9922 -0.1027 -0.2929 + 2067SOL HW1 6444 1.595 3.292 2.472 0.2037 -0.8805 0.1882 + 2067SOL HW2 6445 1.551 3.300 2.617 -2.4292 0.8572 -0.6785 + 2068SOL OW 6446 2.191 2.233 3.348 -0.0515 -0.3437 -0.2054 + 2068SOL HW1 6447 2.256 2.188 3.294 -0.6207 0.1991 -1.3694 + 2068SOL HW2 6448 2.241 2.293 3.402 0.3792 0.4221 -1.4371 + 2069SOL OW 6449 2.417 2.961 2.949 -0.4701 -0.4856 0.8343 + 2069SOL HW1 6450 2.355 2.916 3.007 0.0259 -1.0395 0.9459 + 2069SOL HW2 6451 2.485 2.895 2.932 -0.4371 -0.2165 -0.1032 + 2070SOL OW 6452 2.626 4.387 3.359 -0.7705 0.1137 -0.1769 + 2070SOL HW1 6453 2.581 4.414 3.279 2.7407 1.8113 -1.6820 + 2070SOL HW2 6454 2.562 4.404 3.428 -2.9461 1.1214 -2.3336 + 2071SOL OW 6455 2.798 3.719 2.710 -0.1548 -0.0295 0.0617 + 2071SOL HW1 6456 2.739 3.777 2.661 1.6841 1.0294 -0.9422 + 2071SOL HW2 6457 2.771 3.631 2.684 -1.0378 0.4543 -0.7090 + 2072SOL OW 6458 3.118 4.137 4.116 -0.1832 -0.3127 0.0525 + 2072SOL HW1 6459 3.160 4.089 4.046 0.1501 1.3501 -0.9175 + 2072SOL HW2 6460 3.090 4.070 4.178 -1.7896 -1.9459 -2.3583 + 2073SOL OW 6461 3.698 2.172 2.804 0.8240 0.0599 0.2905 + 2073SOL HW1 6462 3.608 2.158 2.835 0.4512 0.8690 -0.4140 + 2073SOL HW2 6463 3.688 2.200 2.713 1.6999 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OW 7847 4.305 1.466 0.374 0.1529 -0.5229 -0.3363 + 2535SOL HW1 7848 4.359 1.423 0.440 1.2932 -1.6017 -1.9323 + 2535SOL HW2 7849 4.367 1.513 0.318 -0.5984 -1.2256 -1.7892 + 2536SOL OW 7850 4.324 4.411 3.963 -0.2261 0.4828 0.3079 + 2536SOL HW1 7851 4.292 4.414 3.873 -1.4923 1.2500 0.7570 + 2536SOL HW2 7852 4.398 4.472 3.965 -0.9256 1.3523 0.0530 + 2537SOL OW 7853 3.238 1.167 1.647 0.3028 -0.1318 0.4447 + 2537SOL HW1 7854 3.217 1.095 1.587 -0.7505 0.9268 -0.4999 + 2537SOL HW2 7855 3.214 1.246 1.598 1.0363 0.8390 1.6263 + 2538SOL OW 7856 3.137 1.154 1.336 -0.4164 0.2781 0.2022 + 2538SOL HW1 7857 3.172 1.082 1.389 -1.4896 -0.3933 0.0159 + 2538SOL HW2 7858 3.207 1.174 1.274 0.3573 0.2064 1.0407 + 2539SOL OW 7859 3.390 1.163 2.290 -0.2463 0.4824 -1.1647 + 2539SOL HW1 7860 3.436 1.242 2.264 0.7931 -0.4353 -2.0934 + 2539SOL HW2 7861 3.426 1.093 2.236 0.4017 -1.0511 1.1365 + 2540SOL OW 7862 0.358 3.787 1.086 -0.3664 -0.6303 0.1628 + 2540SOL HW1 7863 0.282 3.734 1.107 -1.5195 0.9127 -0.0451 + 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HW2 8134 3.755 0.370 3.193 -0.3235 0.9337 0.9663 + 2631SOL OW 8135 3.463 0.403 3.089 -0.1502 0.0574 -0.3552 + 2631SOL HW1 8136 3.376 0.443 3.098 0.2108 0.7208 0.1232 + 2631SOL HW2 8137 3.495 0.395 3.178 0.2379 -0.3033 -0.5276 + 2632SOL OW 8138 0.329 4.519 2.969 -0.2161 -0.0523 -0.1710 + 2632SOL HW1 8139 0.285 4.508 2.884 0.3971 -2.4597 -0.2093 + 2632SOL HW2 8140 0.420 4.536 2.947 -0.6000 2.2451 -0.0370 + 2633SOL OW 8141 0.304 0.493 2.914 0.7044 -0.5885 0.5351 + 2633SOL HW1 8142 0.259 0.427 2.861 0.0695 1.7528 -1.8972 + 2633SOL HW2 8143 0.235 0.551 2.944 1.6858 1.1018 -0.4324 + 2634SOL OW 8144 0.006 1.967 2.140 0.2835 -0.4440 -0.5719 + 2634SOL HW1 8145 0.042 2.055 2.129 0.3162 -0.5022 -0.9434 + 2634SOL HW2 8146 -0.019 1.962 2.232 1.0057 -0.3189 -0.3701 + 2635SOL OW 8147 3.553 0.379 3.755 0.1459 0.0390 0.4249 + 2635SOL HW1 8148 3.490 0.362 3.684 0.1490 -0.0753 0.4483 + 2635SOL HW2 8149 3.500 0.415 3.826 -0.0988 -1.2165 0.8918 + 2636SOL OW 8150 3.611 0.549 2.915 -0.3285 -0.7067 0.3223 + 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8639 0.293 3.488 0.072 0.5705 -0.1289 -0.1518 + 2799SOL HW1 8640 0.313 3.572 0.114 0.8205 -0.5307 0.5512 + 2799SOL HW2 8641 0.307 3.504 -0.021 2.9309 -0.0208 0.1755 + 2800SOL OW 8642 3.768 2.436 0.465 0.5563 -0.1890 -0.3701 + 2800SOL HW1 8643 3.717 2.479 0.534 -1.0603 -1.3064 -0.8386 + 2800SOL HW2 8644 3.739 2.477 0.384 -0.4319 -1.5831 -0.7451 + 2801SOL OW 8645 3.882 3.601 0.230 -0.0219 0.7386 -0.2438 + 2801SOL HW1 8646 3.799 3.631 0.194 -0.2076 0.8033 0.2454 + 2801SOL HW2 8647 3.885 3.637 0.319 0.6506 0.9728 -0.3524 + 2802SOL OW 8648 4.329 2.320 1.098 -0.1264 -0.1385 -0.3278 + 2802SOL HW1 8649 4.305 2.285 1.184 0.9080 2.2371 1.0023 + 2802SOL HW2 8650 4.245 2.331 1.053 -0.7915 -0.2768 0.8462 + 2803SOL OW 8651 0.172 3.459 0.980 0.2061 0.3343 0.2314 + 2803SOL HW1 8652 0.168 3.551 1.005 1.3957 0.3093 0.5459 + 2803SOL HW2 8653 0.188 3.412 1.063 -1.2126 -0.2339 0.1976 + 2804SOL OW 8654 3.894 3.529 3.602 0.1910 -0.5346 -0.2996 + 2804SOL HW1 8655 3.863 3.585 3.531 -3.1192 -0.4345 1.1015 + 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3.433 1.861 3.297 0.7437 0.2671 0.1328 + 2900SOL HW2 8944 3.496 1.829 3.163 -0.8651 1.2251 -0.8672 + 2901SOL OW 8945 3.818 2.501 4.253 0.8023 -0.0615 0.2536 + 2901SOL HW1 8946 3.824 2.446 4.175 1.4040 -0.0816 0.3132 + 2901SOL HW2 8947 3.754 2.456 4.309 -3.0344 2.2725 -2.1006 + 2902SOL OW 8948 3.911 1.309 3.350 0.0555 0.1654 -0.5437 + 2902SOL HW1 8949 3.915 1.242 3.417 0.3586 -0.6387 -1.3506 + 2902SOL HW2 8950 3.926 1.391 3.397 3.8561 -0.6902 -0.1061 + 2903SOL OW 8951 3.727 3.060 0.814 0.5307 -0.5279 -0.0396 + 2903SOL HW1 8952 3.755 3.139 0.768 2.2508 -0.2567 1.4179 + 2903SOL HW2 8953 3.715 2.995 0.745 1.3787 0.3507 -1.0346 + 2904SOL OW 8954 3.778 1.147 2.566 -0.3039 0.6655 -0.0836 + 2904SOL HW1 8955 3.713 1.197 2.517 -1.8203 -0.6063 0.6059 + 2904SOL HW2 8956 3.728 1.104 2.636 1.3047 -0.1520 0.5916 + 2905SOL OW 8957 0.495 2.065 2.765 -0.0657 0.3994 0.4488 + 2905SOL HW1 8958 0.417 2.028 2.724 1.3250 -3.4652 1.0663 + 2905SOL HW2 8959 0.495 2.030 2.854 3.3917 -1.3806 -0.1583 + 2906SOL OW 8960 4.313 2.589 2.636 -0.6171 -0.3139 -0.1408 + 2906SOL HW1 8961 4.404 2.559 2.642 -0.5135 0.4524 2.9925 + 2906SOL HW2 8962 4.262 2.517 2.675 -1.2275 -0.1714 -0.6769 + 2907SOL OW 8963 0.003 4.427 2.937 0.7494 0.3432 0.0041 + 2907SOL HW1 8964 -0.040 4.342 2.924 1.1211 0.2979 -0.9938 + 2907SOL HW2 8965 0.070 4.430 2.869 1.0002 1.2671 0.2919 + 2908SOL OW 8966 3.895 1.862 3.557 -0.0138 -0.4394 0.1731 + 2908SOL HW1 8967 3.987 1.843 3.536 -0.5821 -2.8592 -0.2738 + 2908SOL HW2 8968 3.894 1.869 3.653 0.9180 1.2353 0.0686 + 2909SOL OW 8969 3.375 4.208 2.866 -0.7407 0.0013 0.3744 + 2909SOL HW1 8970 3.362 4.159 2.785 -0.9271 1.7189 -0.6551 + 2909SOL HW2 8971 3.410 4.143 2.928 3.7056 -0.4119 -2.3431 + 2910SOL OW 8972 2.023 4.098 3.032 0.1983 0.2706 0.0160 + 2910SOL HW1 8973 2.101 4.053 2.998 -0.2079 -0.3090 -0.1687 + 2910SOL HW2 8974 2.007 4.168 2.969 1.6869 1.5894 1.0851 + 2911SOL OW 8975 4.513 2.493 2.096 0.0644 -0.0796 0.0354 + 2911SOL HW1 8976 4.494 2.581 2.128 1.5167 0.3044 -0.1075 + 2911SOL HW2 8977 4.530 2.441 2.175 0.1387 -0.0010 0.0706 + 2912SOL OW 8978 4.197 3.236 3.110 0.1718 0.2003 -0.4058 + 2912SOL HW1 8979 4.210 3.165 3.173 0.9602 0.9904 0.3633 + 2912SOL HW2 8980 4.223 3.200 3.026 0.4140 -0.4699 -0.0452 + 2913SOL OW 8981 2.924 3.764 1.483 0.4197 0.0550 -0.4341 + 2913SOL HW1 8982 2.892 3.694 1.427 -0.7300 0.2293 -0.0025 + 2913SOL HW2 8983 2.909 3.732 1.572 1.2292 0.2427 -0.2259 + 2914SOL OW 8984 4.426 1.866 3.928 0.2506 0.5513 -0.1605 + 2914SOL HW1 8985 4.405 1.918 3.850 0.6079 0.3511 -0.3875 + 2914SOL HW2 8986 4.474 1.791 3.894 -0.9680 -0.3475 0.0775 + 2915SOL OW 8987 4.004 4.453 2.751 -0.0809 0.4647 -0.3730 + 2915SOL HW1 8988 3.932 4.503 2.714 -1.4922 0.5291 2.2751 + 2915SOL HW2 8989 4.052 4.516 2.804 1.5754 0.2827 -1.6474 + 2916SOL OW 8990 3.732 2.664 2.700 -0.2506 -0.3487 -0.7438 + 2916SOL HW1 8991 3.766 2.752 2.691 2.1258 -1.2709 -0.9903 + 2916SOL HW2 8992 3.724 2.632 2.610 1.6370 -1.3860 -0.5637 + 2917SOL OW 8993 3.514 2.010 0.511 -0.7503 0.1380 -0.1110 + 2917SOL HW1 8994 3.588 2.071 0.500 -0.4066 -0.0464 1.1045 + 2917SOL HW2 8995 3.553 1.923 0.499 -0.8925 0.0774 -0.1278 + 2918SOL OW 8996 4.237 2.265 4.484 0.1790 -0.9270 -0.2327 + 2918SOL HW1 8997 4.175 2.323 4.439 -0.3622 1.1429 3.0370 + 2918SOL HW2 8998 4.191 2.182 4.493 -0.9187 -0.3599 -0.6220 + 2919SOL OW 8999 3.897 2.327 0.167 0.0184 0.6668 0.0745 + 2919SOL HW1 9000 3.810 2.321 0.207 -0.1487 0.6800 -0.2867 + 2919SOL HW2 9001 3.897 2.412 0.122 0.2416 0.6958 0.1274 + 2920SOL OW 9002 2.413 3.095 4.111 -0.2516 0.5365 0.5261 + 2920SOL HW1 9003 2.418 3.005 4.142 1.7330 -0.1064 -1.5244 + 2920SOL HW2 9004 2.504 3.123 4.104 -0.7666 1.9541 -0.9641 + 2921SOL OW 9005 3.802 3.918 0.304 -0.2600 -0.2956 -0.3823 + 2921SOL HW1 9006 3.859 3.984 0.345 -0.3740 -0.5509 0.1920 + 2921SOL HW2 9007 3.790 3.950 0.215 0.4973 -0.0552 -0.4038 + 2922SOL OW 9008 4.266 2.807 4.066 -0.3337 0.0851 0.1153 + 2922SOL HW1 9009 4.325 2.820 4.140 -0.4236 -0.1263 0.2223 + 2922SOL HW2 9010 4.215 2.729 4.088 -1.4420 0.9073 0.5479 + 2923SOL OW 9011 0.084 4.401 4.214 0.0935 0.0397 -0.3170 + 2923SOL HW1 9012 0.021 4.451 4.162 -0.0631 0.9199 0.7069 + 2923SOL HW2 9013 0.169 4.437 4.190 0.2709 -1.3956 -1.9766 + 2924SOL OW 9014 0.706 3.147 4.134 0.0648 -0.7702 -0.3865 + 2924SOL HW1 9015 0.768 3.089 4.177 2.0235 1.4576 -0.0869 + 2924SOL HW2 9016 0.716 3.231 4.180 -0.6321 0.5871 -2.6023 + 2925SOL OW 9017 3.111 2.970 3.305 -0.0279 0.7307 0.0872 + 2925SOL HW1 9018 3.109 3.058 3.343 1.0445 1.1736 -0.8720 + 2925SOL HW2 9019 3.077 2.913 3.375 -0.4224 1.8541 0.8226 + 2926SOL OW 9020 3.336 0.316 4.178 0.3652 0.4608 0.0661 + 2926SOL HW1 9021 3.307 0.225 4.185 -1.4599 0.9493 -0.8226 + 2926SOL HW2 9022 3.273 0.357 4.120 0.4326 2.6152 1.4525 + 2927SOL OW 9023 3.722 2.937 3.341 -0.2904 0.0233 -0.4507 + 2927SOL HW1 9024 3.757 2.866 3.287 1.4150 -0.2243 0.9094 + 2927SOL HW2 9025 3.748 3.017 3.296 -0.5579 -0.1967 -0.9965 + 2928SOL OW 9026 0.711 2.945 3.312 -0.6992 0.5129 -0.0002 + 2928SOL HW1 9027 0.719 3.027 3.362 -0.2191 0.0242 0.7248 + 2928SOL HW2 9028 0.760 2.962 3.231 -0.1878 0.7636 0.3642 + 2929SOL OW 9029 3.869 2.306 3.553 0.3328 0.4561 -0.0788 + 2929SOL HW1 9030 3.860 2.212 3.535 0.3196 0.3709 0.3552 + 2929SOL HW2 9031 3.780 2.335 3.575 0.3378 0.5665 -0.2105 + 2930SOL OW 9032 3.827 1.673 4.108 0.2829 -0.2995 0.4757 + 2930SOL HW1 9033 3.758 1.617 4.072 -0.3120 0.4066 0.5027 + 2930SOL HW2 9034 3.848 1.634 4.193 -1.2976 0.4504 1.2395 + 2931SOL OW 9035 0.912 3.880 0.023 -0.8048 0.1844 0.3871 + 2931SOL HW1 9036 0.832 3.885 -0.029 -1.0409 0.4308 0.7663 + 2931SOL HW2 9037 0.952 3.967 0.015 0.2603 -0.4140 -1.0953 + 2932SOL OW 9038 4.393 1.789 3.321 0.0785 0.5798 -0.2846 + 2932SOL HW1 9039 4.336 1.832 3.384 0.0619 1.4739 -0.9142 + 2932SOL HW2 9040 4.351 1.704 3.305 -0.4937 0.7919 0.0719 + 2933SOL OW 9041 1.130 3.886 3.746 0.1049 -0.7540 -0.2797 + 2933SOL HW1 9042 1.116 3.797 3.714 0.1969 0.0417 -2.6053 + 2933SOL HW2 9043 1.153 3.936 3.668 1.6794 0.9759 1.2423 + 2934SOL OW 9044 4.378 1.936 1.179 -0.5690 0.1217 -0.2111 + 2934SOL HW1 9045 4.456 1.991 1.182 -0.4630 -0.0393 -0.0156 + 2934SOL HW2 9046 4.348 1.932 1.270 0.6008 -1.8376 0.1157 + 2935SOL OW 9047 1.174 2.691 2.847 0.2118 0.2666 -0.7038 + 2935SOL HW1 9048 1.137 2.753 2.909 1.3868 -1.7712 2.1264 + 2935SOL HW2 9049 1.107 2.680 2.780 -1.6445 1.5164 0.9171 + 2936SOL OW 9050 0.198 2.347 3.556 -0.0778 0.4180 -0.0104 + 2936SOL HW1 9051 0.204 2.363 3.462 -0.8995 -0.3299 -0.1940 + 2936SOL HW2 9052 0.186 2.435 3.594 1.8198 0.8881 -0.4540 + 2937SOL OW 9053 0.738 0.957 4.124 0.1576 0.3763 0.2782 + 2937SOL HW1 9054 0.719 0.884 4.183 0.1925 -0.8511 -1.2020 + 2937SOL HW2 9055 0.823 0.936 4.086 0.1485 1.1711 -0.1855 + 2938SOL OW 9056 4.069 3.663 4.177 0.4087 -0.0060 -0.2150 + 2938SOL HW1 9057 4.143 3.667 4.116 -0.3052 -1.4352 -1.2100 + 2938SOL HW2 9058 4.110 3.648 4.263 1.4404 2.5097 -0.2470 + 2939SOL OW 9059 3.729 0.976 0.017 0.4652 -0.1159 0.5397 + 2939SOL HW1 9060 3.771 1.049 0.063 0.5252 -0.7503 1.4902 + 2939SOL HW2 9061 3.751 0.899 0.069 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0.007 3.716 4.146 0.3101 0.6393 1.3896 + 3064SOL OW 9434 0.518 3.702 4.407 -0.4202 -0.3670 0.0088 + 3064SOL HW1 9435 0.425 3.720 4.421 -0.4590 -0.1786 -0.4763 + 3064SOL HW2 9436 0.560 3.730 4.488 -0.6841 0.3544 -0.0999 + 3065SOL OW 9437 4.307 3.849 3.146 1.0019 -0.1804 0.7414 + 3065SOL HW1 9438 4.214 3.830 3.132 1.4117 -0.8453 -1.2873 + 3065SOL HW2 9439 4.334 3.788 3.214 -0.3330 0.8858 2.2577 + 3066SOL OW 9440 3.948 4.123 0.413 -0.1402 -0.1473 0.2936 + 3066SOL HW1 9441 4.006 4.174 0.356 0.9053 -0.9326 0.6301 + 3066SOL HW2 9442 3.870 4.177 0.423 0.5405 0.9408 -0.1614 + 3067SOL OW 9443 0.024 4.205 0.612 -0.4356 -0.5174 -0.4975 + 3067SOL HW1 9444 0.102 4.164 0.649 -0.1992 -0.8071 -1.3193 + 3067SOL HW2 9445 0.030 4.188 0.518 -1.9496 -1.3137 -0.4587 + 3068SOL OW 9446 2.884 4.246 0.834 0.6542 0.0771 -0.3837 + 3068SOL HW1 9447 2.862 4.154 0.818 2.7549 0.1003 -3.9047 + 3068SOL HW2 9448 2.834 4.269 0.912 -0.5220 -3.8260 0.1295 + 3069SOL OW 9449 0.197 3.211 3.753 -0.0125 -0.4801 0.2804 + 3069SOL HW1 9450 0.165 3.281 3.696 -0.8387 -1.2122 -0.1668 + 3069SOL HW2 9451 0.258 3.161 3.698 0.3842 -0.2682 0.5225 + 3070SOL OW 9452 3.932 4.506 3.998 -0.6576 0.1946 0.9421 + 3070SOL HW1 9453 3.852 4.543 4.035 -0.6298 1.1420 0.0476 + 3070SOL HW2 9454 3.902 4.433 3.943 -0.8152 -0.1703 1.5060 + 3071SOL OW 9455 2.541 2.744 3.567 0.8749 -0.1585 0.0995 + 3071SOL HW1 9456 2.546 2.650 3.583 0.4872 -0.0993 0.5832 + 3071SOL HW2 9457 2.607 2.782 3.625 0.2701 -0.0417 0.7181 + 3072SOL OW 9458 4.226 3.177 2.838 -0.6410 -0.2926 -0.4330 + 3072SOL HW1 9459 4.134 3.199 2.826 -0.4618 -0.3324 -1.8989 + 3072SOL HW2 9460 4.273 3.236 2.779 0.2553 -0.4294 0.1363 + 3073SOL OW 9461 3.639 4.250 4.240 -0.6671 0.8092 -0.0771 + 3073SOL HW1 9462 3.620 4.156 4.242 0.6416 0.5537 1.3709 + 3073SOL HW2 9463 3.554 4.291 4.223 -1.2687 -0.6154 -0.6326 + 3074SOL OW 9464 0.424 3.422 4.057 -0.0667 -0.2568 -0.0882 + 3074SOL HW1 9465 0.493 3.386 4.001 -3.1842 -0.5238 -3.9811 + 3074SOL HW2 9466 0.452 3.512 4.076 2.0518 -0.8557 -0.2995 + 3075SOL OW 9467 0.188 0.078 3.587 -0.0824 -0.4642 -0.6687 + 3075SOL HW1 9468 0.284 0.073 3.590 -0.0228 -0.3717 -1.8181 + 3075SOL HW2 9469 0.168 0.074 3.493 -1.1950 -0.3222 -0.4381 + 3076SOL OW 9470 0.327 4.433 3.360 0.2878 -0.0334 0.0150 + 3076SOL HW1 9471 0.247 4.411 3.312 -0.1348 -0.5184 0.9306 + 3076SOL HW2 9472 0.342 4.525 3.339 -1.6886 0.6562 1.4661 + 3077CL CL 9473 1.227 1.871 2.756 0.0210 -0.1631 -0.3716 + 4.57054 4.57054 4.57054 diff --git a/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/001/grompp.mdp b/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/001/grompp.mdp new file mode 100644 index 00000000..00c762d3 --- /dev/null +++ b/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/001/grompp.mdp @@ -0,0 +1,89 @@ +; bias_md.mdp was generated. +include = +define = +integrator = md +tinit = 0 +dt = 0.002 +nsteps = 20000 +init-step = 0 +simulation-part = 1 +comm-mode = Linear +nstcomm = 1000 +comm-grps = +nstxout = 20 +nstvout = 20 +nstfout = 20 +nstlog = 0 +nstcalcenergy = 10000 +nstenergy = 20 +nstxtcout = 20 +xtc-precision = 1000 +xtc-grps = +energygrps = +cutoff-scheme = Verlet +nstlist = 10 +ns-type = Grid +pbc = xyz +periodic-molecules = no +verlet-buffer-drift = -1 +rlist = 1 +coulombtype = pme +rcoulomb = 0.9 +epsilon-r = 1 +epsilon-rf = 80 +vdw-type = Cut-off +vdw-modifier = Potential-shift-Verlet +rvdw = 0.9 +DispCorr = EnerPres +table-extension = 1 +energygrp-table = +fourierspacing = 0.12 +fourier-nx = 0 +fourier-ny = 0 +fourier-nz = 0 +pme-order = 4 +ewald-rtol = 1e-05 +ewald-geometry = 3d +epsilon-surface = 0 +optimize-fft = no +tcoupl = v-rescale +tc-grps = water non-water +tau-t = 0.2 0.2 +ref-t = 320 320 +pcoupl = parrinello-rahman +pcoupltype = Isotropic +tau-p = 1.5 +compressibility = 4.5e-5 +ref-p = 1.0 +refcoord-scaling = No +gen-vel = no +gen-temp = 320 +gen-seed = 173529 +constraints = all-bonds +constraint-algorithm = Lincs +continuation = no +Shake-SOR = no +shake-tol = 0.0001 +lincs-order = 4 +lincs-iter = 1 +lincs-warnangle = 30 +morse = no +energygrp-excl = +nwall = 0 +wall-type = 9-3 +wall-r-linpot = -1 +wall-atomtype = +wall-density = +wall-ewald-zfac = 3 +pull = no +rotation = no +user1-grps = +user2-grps = +userint1 = 0 +userint2 = 0 +userint3 = 0 +userint4 = 0 +userreal1 = 0 +userreal2 = 0 +userreal3 = 0 +userreal4 = 0 diff --git a/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/001/grompp_restraint.mdp b/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/001/grompp_restraint.mdp new file mode 100644 index 00000000..5b7c3f13 --- /dev/null +++ b/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/001/grompp_restraint.mdp @@ -0,0 +1,89 @@ +; res_md.mdp was generated. +include = +define = -DPOSRE +integrator = md +tinit = 0 +dt = 0.002 +nsteps = 20000 +init-step = 0 +simulation-part = 1 +comm-mode = Linear +nstcomm = 1000 +comm-grps = +nstxout = 20 +nstvout = 20 +nstfout = 20 +nstlog = 0 +nstcalcenergy = 10000 +nstenergy = 20 +nstxtcout = 20 +xtc-precision = 1000 +xtc-grps = +energygrps = +cutoff-scheme = Verlet +nstlist = 10 +ns-type = Grid +pbc = xyz +periodic-molecules = no +verlet-buffer-drift = -1 +rlist = 1 +coulombtype = pme +rcoulomb = 0.9 +epsilon-r = 1 +epsilon-rf = 80 +vdw-type = Cut-off +vdw-modifier = Potential-shift-Verlet +rvdw = 0.9 +DispCorr = EnerPres +table-extension = 1 +energygrp-table = +fourierspacing = 0.12 +fourier-nx = 0 +fourier-ny = 0 +fourier-nz = 0 +pme-order = 4 +ewald-rtol = 1e-05 +ewald-geometry = 3d +epsilon-surface = 0 +optimize-fft = no +tcoupl = v-rescale +tc-grps = water non-water +tau-t = 0.2 0.2 +ref-t = 320 320 +pcoupl = parrinello-rahman +pcoupltype = Isotropic +tau-p = 1.5 +compressibility = 4.5e-5 +ref-p = 1.0 +refcoord-scaling = No +gen-vel = no +gen-temp = 320 +gen-seed = 173529 +constraints = all-bonds +constraint-algorithm = Lincs +continuation = no +Shake-SOR = no +shake-tol = 0.0001 +lincs-order = 4 +lincs-iter = 1 +lincs-warnangle = 30 +morse = no +energygrp-excl = +nwall = 0 +wall-type = 9-3 +wall-r-linpot = -1 +wall-atomtype = +wall-density = +wall-ewald-zfac = 3 +pull = no +rotation = no +user1-grps = +user2-grps = +userint1 = 0 +userint2 = 0 +userint3 = 0 +userint4 = 0 +userreal1 = 0 +userreal2 = 0 +userreal3 = 0 +userreal4 = 0 diff --git a/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/001/plumed.bf.dat b/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/001/plumed.bf.dat new file mode 100644 index 00000000..75c448cf --- /dev/null +++ b/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/001/plumed.bf.dat @@ -0,0 +1,41 @@ +dih-000-01: TORSION ATOMS=1,5,15,17 +dih-001-00: TORSION ATOMS=15,17,19,34 +dih-001-01: TORSION ATOMS=17,19,34,36 +dih-002-00: TORSION ATOMS=34,36,38,55 +dih-002-01: TORSION ATOMS=36,38,55,57 +dih-003-00: TORSION ATOMS=55,57,59,74 +dih-003-01: TORSION ATOMS=57,59,74,76 +dih-004-00: TORSION ATOMS=74,76,78,91 +dih-004-01: TORSION ATOMS=76,78,91,93 +dih-005-00: TORSION ATOMS=91,93,95,115 +dih-005-01: TORSION ATOMS=93,95,115,117 +dih-006-00: TORSION ATOMS=115,117,119,134 +dih-006-01: TORSION ATOMS=117,119,134,136 +dih-007-00: TORSION ATOMS=134,136,138,156 +dih-007-01: TORSION ATOMS=136,138,156,158 +dih-008-00: TORSION ATOMS=156,158,160,168 +dih-008-01: TORSION ATOMS=158,160,168,170 +dih-009-00: TORSION ATOMS=168,170,172,175 +dih-009-01: TORSION ATOMS=170,172,175,177 +dih-010-00: TORSION ATOMS=175,177,179,182 +dih-010-01: TORSION ATOMS=177,179,182,184 +dih-011-00: TORSION ATOMS=182,184,194,196 +dih-011-01: TORSION ATOMS=184,194,196,198 +dih-012-00: TORSION ATOMS=196,198,200,207 +dih-012-01: TORSION ATOMS=198,200,207,209 +dih-013-00: TORSION ATOMS=207,209,211,218 +dih-013-01: TORSION ATOMS=209,211,218,220 +dih-014-00: TORSION ATOMS=218,220,222,225 +dih-014-01: TORSION ATOMS=220,222,225,227 +dih-015-00: TORSION ATOMS=225,227,229,249 +dih-015-01: TORSION ATOMS=227,229,249,251 +dih-016-00: TORSION ATOMS=249,251,261,263 +dih-016-01: TORSION ATOMS=251,261,263,265 +dih-017-00: TORSION ATOMS=263,265,275,277 +dih-017-01: TORSION ATOMS=265,275,277,279 +dih-018-00: TORSION ATOMS=277,279,289,291 +dih-018-01: TORSION ATOMS=279,289,291,293 +dih-019-00: TORSION ATOMS=291,293,295,302 + +PRINT STRIDE=20 ARG=dih-000-01,dih-001-00,dih-001-01,dih-002-00,dih-002-01,dih-003-00,dih-003-01,dih-004-00,dih-004-01,dih-005-00,dih-005-01,dih-006-00,dih-006-01,dih-007-00,dih-007-01,dih-008-00,dih-008-01,dih-009-00,dih-009-01,dih-010-00,dih-010-01,dih-011-00,dih-011-01,dih-012-00,dih-012-01,dih-013-00,dih-013-01,dih-014-00,dih-014-01,dih-015-00,dih-015-01,dih-016-00,dih-016-01,dih-017-00,dih-017-01,dih-018-00,dih-018-01,dih-019-00 FILE=plm.out + diff --git a/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/001/plumed.dat b/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/001/plumed.dat new file mode 100644 index 00000000..a7b413d5 --- /dev/null +++ b/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/001/plumed.dat @@ -0,0 +1,43 @@ +dih-000-01: TORSION ATOMS=1,5,15,17 +dih-001-00: TORSION ATOMS=15,17,19,34 +dih-001-01: TORSION ATOMS=17,19,34,36 +dih-002-00: TORSION ATOMS=34,36,38,55 +dih-002-01: TORSION ATOMS=36,38,55,57 +dih-003-00: TORSION ATOMS=55,57,59,74 +dih-003-01: TORSION ATOMS=57,59,74,76 +dih-004-00: TORSION ATOMS=74,76,78,91 +dih-004-01: TORSION ATOMS=76,78,91,93 +dih-005-00: TORSION ATOMS=91,93,95,115 +dih-005-01: TORSION ATOMS=93,95,115,117 +dih-006-00: TORSION ATOMS=115,117,119,134 +dih-006-01: TORSION ATOMS=117,119,134,136 +dih-007-00: TORSION ATOMS=134,136,138,156 +dih-007-01: TORSION ATOMS=136,138,156,158 +dih-008-00: TORSION ATOMS=156,158,160,168 +dih-008-01: TORSION ATOMS=158,160,168,170 +dih-009-00: TORSION ATOMS=168,170,172,175 +dih-009-01: TORSION ATOMS=170,172,175,177 +dih-010-00: TORSION ATOMS=175,177,179,182 +dih-010-01: TORSION ATOMS=177,179,182,184 +dih-011-00: TORSION ATOMS=182,184,194,196 +dih-011-01: TORSION ATOMS=184,194,196,198 +dih-012-00: TORSION ATOMS=196,198,200,207 +dih-012-01: TORSION ATOMS=198,200,207,209 +dih-013-00: TORSION ATOMS=207,209,211,218 +dih-013-01: TORSION ATOMS=209,211,218,220 +dih-014-00: TORSION ATOMS=218,220,222,225 +dih-014-01: TORSION ATOMS=220,222,225,227 +dih-015-00: TORSION ATOMS=225,227,229,249 +dih-015-01: TORSION ATOMS=227,229,249,251 +dih-016-00: TORSION ATOMS=249,251,261,263 +dih-016-01: TORSION ATOMS=251,261,263,265 +dih-017-00: TORSION ATOMS=263,265,275,277 +dih-017-01: TORSION ATOMS=265,275,277,279 +dih-018-00: TORSION ATOMS=277,279,289,291 +dih-018-01: TORSION ATOMS=279,289,291,293 +dih-019-00: TORSION ATOMS=291,293,295,302 + +dpfe: DEEPFE TRUST_LVL_1=2.000000 TRUST_LVL_2=3.000000 MODEL= ARG=dih-000-01,dih-001-00,dih-001-01,dih-002-00,dih-002-01,dih-003-00,dih-003-01,dih-004-00,dih-004-01,dih-005-00,dih-005-01,dih-006-00,dih-006-01,dih-007-00,dih-007-01,dih-008-00,dih-008-01,dih-009-00,dih-009-01,dih-010-00,dih-010-01,dih-011-00,dih-011-01,dih-012-00,dih-012-01,dih-013-00,dih-013-01,dih-014-00,dih-014-01,dih-015-00,dih-015-01,dih-016-00,dih-016-01,dih-017-00,dih-017-01,dih-018-00,dih-018-01,dih-019-00 + +PRINT STRIDE=20 ARG=dih-000-01,dih-001-00,dih-001-01,dih-002-00,dih-002-01,dih-003-00,dih-003-01,dih-004-00,dih-004-01,dih-005-00,dih-005-01,dih-006-00,dih-006-01,dih-007-00,dih-007-01,dih-008-00,dih-008-01,dih-009-00,dih-009-01,dih-010-00,dih-010-01,dih-011-00,dih-011-01,dih-012-00,dih-012-01,dih-013-00,dih-013-01,dih-014-00,dih-014-01,dih-015-00,dih-015-01,dih-016-00,dih-016-01,dih-017-00,dih-017-01,dih-018-00,dih-018-01,dih-019-00 FILE=plm.out + diff --git a/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/001/posre.itp b/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/001/posre.itp new file mode 100644 index 00000000..e3e4226a --- /dev/null +++ b/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/001/posre.itp @@ -0,0 +1,22 @@ +; In this topology include file, you will find position restraint +; entries for all the heavy atoms in your original pdb file. +; This means that all the protons which were added by pdb2gmx are +; not restrained. + +[ position_restraints ] +; atom type fx fy fz + 1 1 1000 1000 1000 + 5 1 1000 1000 1000 + 7 1 1000 1000 1000 + 10 1 1000 1000 1000 + 12 1 1000 1000 1000 + 16 1 1000 1000 1000 + 20 1 1000 1000 1000 + 21 1 1000 1000 1000 + 22 1 1000 1000 1000 + 24 1 1000 1000 1000 + 26 1 1000 1000 1000 + 29 1 1000 1000 1000 + 30 1 1000 1000 1000 + 31 1 1000 1000 1000 + 32 1 1000 1000 1000 diff --git a/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/001/topol.top b/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/001/topol.top new file mode 100644 index 00000000..ccee2978 --- /dev/null +++ b/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/001/topol.top @@ -0,0 +1,2986 @@ +; +; File 'topol.top' was generated +; By user: unknown (1000) +; On host: han-x1 +; At date: Mon Feb 19 22:06:48 2018 + +; +; This is a standalone topology file +; +; Created by: +; :-) GROMACS - gmx pdb2gmx, VERSION 5.1.4 (-: +; +; Executable: /home/wanghan/local/gromacs/5.1.4-plumed-fe/bin/gmx +; Data prefix: /home/wanghan/local/gromacs/5.1.4-plumed-fe +; Command line: +; gmx pdb2gmx -f ../1l2y.pdb -ignh -o 1l2y.gro -ff amber99sb -water tip3p +; Force field was read from the standard GROMACS share directory. +; + +; Include forcefield parameters +#include "amber99sb.ff/forcefield.itp" + +[ moleculetype ] +; Name nrexcl +Protein_chain_A 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 ASN rtp NASN q +1.0 + 1 N3 1 ASN N 1 0.1801 14.01 ; qtot 0.1801 + 2 H 1 ASN H1 2 0.1921 1.008 ; qtot 0.3722 + 3 H 1 ASN H2 3 0.1921 1.008 ; qtot 0.5643 + 4 H 1 ASN H3 4 0.1921 1.008 ; qtot 0.7564 + 5 CT 1 ASN CA 5 0.0368 12.01 ; qtot 0.7932 + 6 HP 1 ASN HA 6 0.1231 1.008 ; qtot 0.9163 + 7 CT 1 ASN CB 7 -0.0283 12.01 ; qtot 0.888 + 8 HC 1 ASN HB1 8 0.0515 1.008 ; qtot 0.9395 + 9 HC 1 ASN HB2 9 0.0515 1.008 ; qtot 0.991 + 10 C 1 ASN CG 10 0.5833 12.01 ; qtot 1.574 + 11 O 1 ASN OD1 11 -0.5744 16 ; qtot 0.9999 + 12 N 1 ASN ND2 12 -0.8634 14.01 ; qtot 0.1365 + 13 H 1 ASN HD21 13 0.4097 1.008 ; qtot 0.5462 + 14 H 1 ASN HD22 14 0.4097 1.008 ; qtot 0.9559 + 15 C 1 ASN C 15 0.6163 12.01 ; qtot 1.572 + 16 O 1 ASN O 16 -0.5722 16 ; qtot 1 +; residue 2 LEU rtp LEU q 0.0 + 17 N 2 LEU N 17 -0.4157 14.01 ; qtot 0.5843 + 18 H 2 LEU H 18 0.2719 1.008 ; qtot 0.8562 + 19 CT 2 LEU CA 19 -0.0518 12.01 ; qtot 0.8044 + 20 H1 2 LEU HA 20 0.0922 1.008 ; qtot 0.8966 + 21 CT 2 LEU CB 21 -0.1102 12.01 ; qtot 0.7864 + 22 HC 2 LEU HB1 22 0.0457 1.008 ; qtot 0.8321 + 23 HC 2 LEU HB2 23 0.0457 1.008 ; qtot 0.8778 + 24 CT 2 LEU CG 24 0.3531 12.01 ; qtot 1.231 + 25 HC 2 LEU HG 25 -0.0361 1.008 ; qtot 1.195 + 26 CT 2 LEU CD1 26 -0.4121 12.01 ; qtot 0.7827 + 27 HC 2 LEU HD11 27 0.1 1.008 ; qtot 0.8827 + 28 HC 2 LEU HD12 28 0.1 1.008 ; qtot 0.9827 + 29 HC 2 LEU HD13 29 0.1 1.008 ; qtot 1.083 + 30 CT 2 LEU CD2 30 -0.4121 12.01 ; qtot 0.6706 + 31 HC 2 LEU HD21 31 0.1 1.008 ; qtot 0.7706 + 32 HC 2 LEU HD22 32 0.1 1.008 ; qtot 0.8706 + 33 HC 2 LEU HD23 33 0.1 1.008 ; qtot 0.9706 + 34 C 2 LEU C 34 0.5973 12.01 ; qtot 1.568 + 35 O 2 LEU O 35 -0.5679 16 ; qtot 1 +; residue 3 TYR rtp TYR q 0.0 + 36 N 3 TYR N 36 -0.4157 14.01 ; qtot 0.5843 + 37 H 3 TYR H 37 0.2719 1.008 ; qtot 0.8562 + 38 CT 3 TYR CA 38 -0.0014 12.01 ; qtot 0.8548 + 39 H1 3 TYR HA 39 0.0876 1.008 ; qtot 0.9424 + 40 CT 3 TYR CB 40 -0.0152 12.01 ; qtot 0.9272 + 41 HC 3 TYR HB1 41 0.0295 1.008 ; qtot 0.9567 + 42 HC 3 TYR HB2 42 0.0295 1.008 ; qtot 0.9862 + 43 CA 3 TYR CG 43 -0.0011 12.01 ; qtot 0.9851 + 44 CA 3 TYR CD1 44 -0.1906 12.01 ; qtot 0.7945 + 45 HA 3 TYR HD1 45 0.1699 1.008 ; qtot 0.9644 + 46 CA 3 TYR CE1 46 -0.2341 12.01 ; qtot 0.7303 + 47 HA 3 TYR HE1 47 0.1656 1.008 ; qtot 0.8959 + 48 C 3 TYR CZ 48 0.3226 12.01 ; qtot 1.219 + 49 OH 3 TYR OH 49 -0.5579 16 ; qtot 0.6606 + 50 HO 3 TYR HH 50 0.3992 1.008 ; qtot 1.06 + 51 CA 3 TYR CE2 51 -0.2341 12.01 ; qtot 0.8257 + 52 HA 3 TYR HE2 52 0.1656 1.008 ; qtot 0.9913 + 53 CA 3 TYR CD2 53 -0.1906 12.01 ; qtot 0.8007 + 54 HA 3 TYR HD2 54 0.1699 1.008 ; qtot 0.9706 + 55 C 3 TYR C 55 0.5973 12.01 ; qtot 1.568 + 56 O 3 TYR O 56 -0.5679 16 ; qtot 1 +; residue 4 ILE rtp ILE q 0.0 + 57 N 4 ILE N 57 -0.4157 14.01 ; qtot 0.5843 + 58 H 4 ILE H 58 0.2719 1.008 ; qtot 0.8562 + 59 CT 4 ILE CA 59 -0.0597 12.01 ; qtot 0.7965 + 60 H1 4 ILE HA 60 0.0869 1.008 ; qtot 0.8834 + 61 CT 4 ILE CB 61 0.1303 12.01 ; qtot 1.014 + 62 HC 4 ILE HB 62 0.0187 1.008 ; qtot 1.032 + 63 CT 4 ILE CG2 63 -0.3204 12.01 ; qtot 0.712 + 64 HC 4 ILE HG21 64 0.0882 1.008 ; qtot 0.8002 + 65 HC 4 ILE HG22 65 0.0882 1.008 ; qtot 0.8884 + 66 HC 4 ILE HG23 66 0.0882 1.008 ; qtot 0.9766 + 67 CT 4 ILE CG1 67 -0.043 12.01 ; qtot 0.9336 + 68 HC 4 ILE HG11 68 0.0236 1.008 ; qtot 0.9572 + 69 HC 4 ILE HG12 69 0.0236 1.008 ; qtot 0.9808 + 70 CT 4 ILE CD 70 -0.066 12.01 ; qtot 0.9148 + 71 HC 4 ILE HD1 71 0.0186 1.008 ; qtot 0.9334 + 72 HC 4 ILE HD2 72 0.0186 1.008 ; qtot 0.952 + 73 HC 4 ILE HD3 73 0.0186 1.008 ; qtot 0.9706 + 74 C 4 ILE C 74 0.5973 12.01 ; qtot 1.568 + 75 O 4 ILE O 75 -0.5679 16 ; qtot 1 +; residue 5 GLN rtp GLN q 0.0 + 76 N 5 GLN N 76 -0.4157 14.01 ; qtot 0.5843 + 77 H 5 GLN H 77 0.2719 1.008 ; qtot 0.8562 + 78 CT 5 GLN CA 78 -0.0031 12.01 ; qtot 0.8531 + 79 H1 5 GLN HA 79 0.085 1.008 ; qtot 0.9381 + 80 CT 5 GLN CB 80 -0.0036 12.01 ; qtot 0.9345 + 81 HC 5 GLN HB1 81 0.0171 1.008 ; qtot 0.9516 + 82 HC 5 GLN HB2 82 0.0171 1.008 ; qtot 0.9687 + 83 CT 5 GLN CG 83 -0.0645 12.01 ; qtot 0.9042 + 84 HC 5 GLN HG1 84 0.0352 1.008 ; qtot 0.9394 + 85 HC 5 GLN HG2 85 0.0352 1.008 ; qtot 0.9746 + 86 C 5 GLN CD 86 0.6951 12.01 ; qtot 1.67 + 87 O 5 GLN OE1 87 -0.6086 16 ; qtot 1.061 + 88 N 5 GLN NE2 88 -0.9407 14.01 ; qtot 0.1204 + 89 H 5 GLN HE21 89 0.4251 1.008 ; qtot 0.5455 + 90 H 5 GLN HE22 90 0.4251 1.008 ; qtot 0.9706 + 91 C 5 GLN C 91 0.5973 12.01 ; qtot 1.568 + 92 O 5 GLN O 92 -0.5679 16 ; qtot 1 +; residue 6 TRP rtp TRP q 0.0 + 93 N 6 TRP N 93 -0.4157 14.01 ; qtot 0.5843 + 94 H 6 TRP H 94 0.2719 1.008 ; qtot 0.8562 + 95 CT 6 TRP CA 95 -0.0275 12.01 ; qtot 0.8287 + 96 H1 6 TRP HA 96 0.1123 1.008 ; qtot 0.941 + 97 CT 6 TRP CB 97 -0.005 12.01 ; qtot 0.936 + 98 HC 6 TRP HB1 98 0.0339 1.008 ; qtot 0.9699 + 99 HC 6 TRP HB2 99 0.0339 1.008 ; qtot 1.004 + 100 C* 6 TRP CG 100 -0.1415 12.01 ; qtot 0.8623 + 101 CW 6 TRP CD1 101 -0.1638 12.01 ; qtot 0.6985 + 102 H4 6 TRP HD1 102 0.2062 1.008 ; qtot 0.9047 + 103 NA 6 TRP NE1 103 -0.3418 14.01 ; qtot 0.5629 + 104 H 6 TRP HE1 104 0.3412 1.008 ; qtot 0.9041 + 105 CN 6 TRP CE2 105 0.138 12.01 ; qtot 1.042 + 106 CA 6 TRP CZ2 106 -0.2601 12.01 ; qtot 0.782 + 107 HA 6 TRP HZ2 107 0.1572 1.008 ; qtot 0.9392 + 108 CA 6 TRP CH2 108 -0.1134 12.01 ; qtot 0.8258 + 109 HA 6 TRP HH2 109 0.1417 1.008 ; qtot 0.9675 + 110 CA 6 TRP CZ3 110 -0.1972 12.01 ; qtot 0.7703 + 111 HA 6 TRP HZ3 111 0.1447 1.008 ; qtot 0.915 + 112 CA 6 TRP CE3 112 -0.2387 12.01 ; qtot 0.6763 + 113 HA 6 TRP HE3 113 0.17 1.008 ; qtot 0.8463 + 114 CB 6 TRP CD2 114 0.1243 12.01 ; qtot 0.9706 + 115 C 6 TRP C 115 0.5973 12.01 ; qtot 1.568 + 116 O 6 TRP O 116 -0.5679 16 ; qtot 1 +; residue 7 LEU rtp LEU q 0.0 + 117 N 7 LEU N 117 -0.4157 14.01 ; qtot 0.5843 + 118 H 7 LEU H 118 0.2719 1.008 ; qtot 0.8562 + 119 CT 7 LEU CA 119 -0.0518 12.01 ; qtot 0.8044 + 120 H1 7 LEU HA 120 0.0922 1.008 ; qtot 0.8966 + 121 CT 7 LEU CB 121 -0.1102 12.01 ; qtot 0.7864 + 122 HC 7 LEU HB1 122 0.0457 1.008 ; qtot 0.8321 + 123 HC 7 LEU HB2 123 0.0457 1.008 ; qtot 0.8778 + 124 CT 7 LEU CG 124 0.3531 12.01 ; qtot 1.231 + 125 HC 7 LEU HG 125 -0.0361 1.008 ; qtot 1.195 + 126 CT 7 LEU CD1 126 -0.4121 12.01 ; qtot 0.7827 + 127 HC 7 LEU HD11 127 0.1 1.008 ; qtot 0.8827 + 128 HC 7 LEU HD12 128 0.1 1.008 ; qtot 0.9827 + 129 HC 7 LEU HD13 129 0.1 1.008 ; qtot 1.083 + 130 CT 7 LEU CD2 130 -0.4121 12.01 ; qtot 0.6706 + 131 HC 7 LEU HD21 131 0.1 1.008 ; qtot 0.7706 + 132 HC 7 LEU HD22 132 0.1 1.008 ; qtot 0.8706 + 133 HC 7 LEU HD23 133 0.1 1.008 ; qtot 0.9706 + 134 C 7 LEU C 134 0.5973 12.01 ; qtot 1.568 + 135 O 7 LEU O 135 -0.5679 16 ; qtot 1 +; residue 8 LYS rtp LYS q +1.0 + 136 N 8 LYS N 136 -0.3479 14.01 ; qtot 0.6521 + 137 H 8 LYS H 137 0.2747 1.008 ; qtot 0.9268 + 138 CT 8 LYS CA 138 -0.24 12.01 ; qtot 0.6868 + 139 H1 8 LYS HA 139 0.1426 1.008 ; qtot 0.8294 + 140 CT 8 LYS CB 140 -0.0094 12.01 ; qtot 0.82 + 141 HC 8 LYS HB1 141 0.0362 1.008 ; qtot 0.8562 + 142 HC 8 LYS HB2 142 0.0362 1.008 ; qtot 0.8924 + 143 CT 8 LYS CG 143 0.0187 12.01 ; qtot 0.9111 + 144 HC 8 LYS HG1 144 0.0103 1.008 ; qtot 0.9214 + 145 HC 8 LYS HG2 145 0.0103 1.008 ; qtot 0.9317 + 146 CT 8 LYS CD 146 -0.0479 12.01 ; qtot 0.8838 + 147 HC 8 LYS HD1 147 0.0621 1.008 ; qtot 0.9459 + 148 HC 8 LYS HD2 148 0.0621 1.008 ; qtot 1.008 + 149 CT 8 LYS CE 149 -0.0143 12.01 ; qtot 0.9937 + 150 HP 8 LYS HE1 150 0.1135 1.008 ; qtot 1.107 + 151 HP 8 LYS HE2 151 0.1135 1.008 ; qtot 1.221 + 152 N3 8 LYS NZ 152 -0.3854 14.01 ; qtot 0.8353 + 153 H 8 LYS HZ1 153 0.34 1.008 ; qtot 1.175 + 154 H 8 LYS HZ2 154 0.34 1.008 ; qtot 1.515 + 155 H 8 LYS HZ3 155 0.34 1.008 ; qtot 1.855 + 156 C 8 LYS C 156 0.7341 12.01 ; qtot 2.589 + 157 O 8 LYS O 157 -0.5894 16 ; qtot 2 +; residue 9 ASP rtp ASP q -1.0 + 158 N 9 ASP N 158 -0.5163 14.01 ; qtot 1.484 + 159 H 9 ASP H 159 0.2936 1.008 ; qtot 1.777 + 160 CT 9 ASP CA 160 0.0381 12.01 ; qtot 1.815 + 161 H1 9 ASP HA 161 0.088 1.008 ; qtot 1.903 + 162 CT 9 ASP CB 162 -0.0303 12.01 ; qtot 1.873 + 163 HC 9 ASP HB1 163 -0.0122 1.008 ; qtot 1.861 + 164 HC 9 ASP HB2 164 -0.0122 1.008 ; qtot 1.849 + 165 C 9 ASP CG 165 0.7994 12.01 ; qtot 2.648 + 166 O2 9 ASP OD1 166 -0.8014 16 ; qtot 1.847 + 167 O2 9 ASP OD2 167 -0.8014 16 ; qtot 1.045 + 168 C 9 ASP C 168 0.5366 12.01 ; qtot 1.582 + 169 O 9 ASP O 169 -0.5819 16 ; qtot 1 +; residue 10 GLY rtp GLY q 0.0 + 170 N 10 GLY N 170 -0.4157 14.01 ; qtot 0.5843 + 171 H 10 GLY H 171 0.2719 1.008 ; qtot 0.8562 + 172 CT 10 GLY CA 172 -0.0252 12.01 ; qtot 0.831 + 173 H1 10 GLY HA1 173 0.0698 1.008 ; qtot 0.9008 + 174 H1 10 GLY HA2 174 0.0698 1.008 ; qtot 0.9706 + 175 C 10 GLY C 175 0.5973 12.01 ; qtot 1.568 + 176 O 10 GLY O 176 -0.5679 16 ; qtot 1 +; residue 11 GLY rtp GLY q 0.0 + 177 N 11 GLY N 177 -0.4157 14.01 ; qtot 0.5843 + 178 H 11 GLY H 178 0.2719 1.008 ; qtot 0.8562 + 179 CT 11 GLY CA 179 -0.0252 12.01 ; qtot 0.831 + 180 H1 11 GLY HA1 180 0.0698 1.008 ; qtot 0.9008 + 181 H1 11 GLY HA2 181 0.0698 1.008 ; qtot 0.9706 + 182 C 11 GLY C 182 0.5973 12.01 ; qtot 1.568 + 183 O 11 GLY O 183 -0.5679 16 ; qtot 1 +; residue 12 PRO rtp PRO q 0.0 + 184 N 12 PRO N 184 -0.2548 14.01 ; qtot 0.7452 + 185 CT 12 PRO CD 185 0.0192 12.01 ; qtot 0.7644 + 186 H1 12 PRO HD1 186 0.0391 1.008 ; qtot 0.8035 + 187 H1 12 PRO HD2 187 0.0391 1.008 ; qtot 0.8426 + 188 CT 12 PRO CG 188 0.0189 12.01 ; qtot 0.8615 + 189 HC 12 PRO HG1 189 0.0213 1.008 ; qtot 0.8828 + 190 HC 12 PRO HG2 190 0.0213 1.008 ; qtot 0.9041 + 191 CT 12 PRO CB 191 -0.007 12.01 ; qtot 0.8971 + 192 HC 12 PRO HB1 192 0.0253 1.008 ; qtot 0.9224 + 193 HC 12 PRO HB2 193 0.0253 1.008 ; qtot 0.9477 + 194 CT 12 PRO CA 194 -0.0266 12.01 ; qtot 0.9211 + 195 H1 12 PRO HA 195 0.0641 1.008 ; qtot 0.9852 + 196 C 12 PRO C 196 0.5896 12.01 ; qtot 1.575 + 197 O 12 PRO O 197 -0.5748 16 ; qtot 1 +; residue 13 SER rtp SER q 0.0 + 198 N 13 SER N 198 -0.4157 14.01 ; qtot 0.5843 + 199 H 13 SER H 199 0.2719 1.008 ; qtot 0.8562 + 200 CT 13 SER CA 200 -0.0249 12.01 ; qtot 0.8313 + 201 H1 13 SER HA 201 0.0843 1.008 ; qtot 0.9156 + 202 CT 13 SER CB 202 0.2117 12.01 ; qtot 1.127 + 203 H1 13 SER HB1 203 0.0352 1.008 ; qtot 1.163 + 204 H1 13 SER HB2 204 0.0352 1.008 ; qtot 1.198 + 205 OH 13 SER OG 205 -0.6546 16 ; qtot 0.5431 + 206 HO 13 SER HG 206 0.4275 1.008 ; qtot 0.9706 + 207 C 13 SER C 207 0.5973 12.01 ; qtot 1.568 + 208 O 13 SER O 208 -0.5679 16 ; qtot 1 +; residue 14 SER rtp SER q 0.0 + 209 N 14 SER N 209 -0.4157 14.01 ; qtot 0.5843 + 210 H 14 SER H 210 0.2719 1.008 ; qtot 0.8562 + 211 CT 14 SER CA 211 -0.0249 12.01 ; qtot 0.8313 + 212 H1 14 SER HA 212 0.0843 1.008 ; qtot 0.9156 + 213 CT 14 SER CB 213 0.2117 12.01 ; qtot 1.127 + 214 H1 14 SER HB1 214 0.0352 1.008 ; qtot 1.163 + 215 H1 14 SER HB2 215 0.0352 1.008 ; qtot 1.198 + 216 OH 14 SER OG 216 -0.6546 16 ; qtot 0.5431 + 217 HO 14 SER HG 217 0.4275 1.008 ; qtot 0.9706 + 218 C 14 SER C 218 0.5973 12.01 ; qtot 1.568 + 219 O 14 SER O 219 -0.5679 16 ; qtot 1 +; residue 15 GLY rtp GLY q 0.0 + 220 N 15 GLY N 220 -0.4157 14.01 ; qtot 0.5843 + 221 H 15 GLY H 221 0.2719 1.008 ; qtot 0.8562 + 222 CT 15 GLY CA 222 -0.0252 12.01 ; qtot 0.831 + 223 H1 15 GLY HA1 223 0.0698 1.008 ; qtot 0.9008 + 224 H1 15 GLY HA2 224 0.0698 1.008 ; qtot 0.9706 + 225 C 15 GLY C 225 0.5973 12.01 ; qtot 1.568 + 226 O 15 GLY O 226 -0.5679 16 ; qtot 1 +; residue 16 ARG rtp ARG q +1.0 + 227 N 16 ARG N 227 -0.3479 14.01 ; qtot 0.6521 + 228 H 16 ARG H 228 0.2747 1.008 ; qtot 0.9268 + 229 CT 16 ARG CA 229 -0.2637 12.01 ; qtot 0.6631 + 230 H1 16 ARG HA 230 0.156 1.008 ; qtot 0.8191 + 231 CT 16 ARG CB 231 -0.0007 12.01 ; qtot 0.8184 + 232 HC 16 ARG HB1 232 0.0327 1.008 ; qtot 0.8511 + 233 HC 16 ARG HB2 233 0.0327 1.008 ; qtot 0.8838 + 234 CT 16 ARG CG 234 0.039 12.01 ; qtot 0.9228 + 235 HC 16 ARG HG1 235 0.0285 1.008 ; qtot 0.9513 + 236 HC 16 ARG HG2 236 0.0285 1.008 ; qtot 0.9798 + 237 CT 16 ARG CD 237 0.0486 12.01 ; qtot 1.028 + 238 H1 16 ARG HD1 238 0.0687 1.008 ; qtot 1.097 + 239 H1 16 ARG HD2 239 0.0687 1.008 ; qtot 1.166 + 240 N2 16 ARG NE 240 -0.5295 14.01 ; qtot 0.6363 + 241 H 16 ARG HE 241 0.3456 1.008 ; qtot 0.9819 + 242 CA 16 ARG CZ 242 0.8076 12.01 ; qtot 1.789 + 243 N2 16 ARG NH1 243 -0.8627 14.01 ; qtot 0.9268 + 244 H 16 ARG HH11 244 0.4478 1.008 ; qtot 1.375 + 245 H 16 ARG HH12 245 0.4478 1.008 ; qtot 1.822 + 246 N2 16 ARG NH2 246 -0.8627 14.01 ; qtot 0.9597 + 247 H 16 ARG HH21 247 0.4478 1.008 ; qtot 1.408 + 248 H 16 ARG HH22 248 0.4478 1.008 ; qtot 1.855 + 249 C 16 ARG C 249 0.7341 12.01 ; qtot 2.589 + 250 O 16 ARG O 250 -0.5894 16 ; qtot 2 +; residue 17 PRO rtp PRO q 0.0 + 251 N 17 PRO N 251 -0.2548 14.01 ; qtot 1.745 + 252 CT 17 PRO CD 252 0.0192 12.01 ; qtot 1.764 + 253 H1 17 PRO HD1 253 0.0391 1.008 ; qtot 1.804 + 254 H1 17 PRO HD2 254 0.0391 1.008 ; qtot 1.843 + 255 CT 17 PRO CG 255 0.0189 12.01 ; qtot 1.862 + 256 HC 17 PRO HG1 256 0.0213 1.008 ; qtot 1.883 + 257 HC 17 PRO HG2 257 0.0213 1.008 ; qtot 1.904 + 258 CT 17 PRO CB 258 -0.007 12.01 ; qtot 1.897 + 259 HC 17 PRO HB1 259 0.0253 1.008 ; qtot 1.922 + 260 HC 17 PRO HB2 260 0.0253 1.008 ; qtot 1.948 + 261 CT 17 PRO CA 261 -0.0266 12.01 ; qtot 1.921 + 262 H1 17 PRO HA 262 0.0641 1.008 ; qtot 1.985 + 263 C 17 PRO C 263 0.5896 12.01 ; qtot 2.575 + 264 O 17 PRO O 264 -0.5748 16 ; qtot 2 +; residue 18 PRO rtp PRO q 0.0 + 265 N 18 PRO N 265 -0.2548 14.01 ; qtot 1.745 + 266 CT 18 PRO CD 266 0.0192 12.01 ; qtot 1.764 + 267 H1 18 PRO HD1 267 0.0391 1.008 ; qtot 1.804 + 268 H1 18 PRO HD2 268 0.0391 1.008 ; qtot 1.843 + 269 CT 18 PRO CG 269 0.0189 12.01 ; qtot 1.862 + 270 HC 18 PRO HG1 270 0.0213 1.008 ; qtot 1.883 + 271 HC 18 PRO HG2 271 0.0213 1.008 ; qtot 1.904 + 272 CT 18 PRO CB 272 -0.007 12.01 ; qtot 1.897 + 273 HC 18 PRO HB1 273 0.0253 1.008 ; qtot 1.922 + 274 HC 18 PRO HB2 274 0.0253 1.008 ; qtot 1.948 + 275 CT 18 PRO CA 275 -0.0266 12.01 ; qtot 1.921 + 276 H1 18 PRO HA 276 0.0641 1.008 ; qtot 1.985 + 277 C 18 PRO C 277 0.5896 12.01 ; qtot 2.575 + 278 O 18 PRO O 278 -0.5748 16 ; qtot 2 +; residue 19 PRO rtp PRO q 0.0 + 279 N 19 PRO N 279 -0.2548 14.01 ; qtot 1.745 + 280 CT 19 PRO CD 280 0.0192 12.01 ; qtot 1.764 + 281 H1 19 PRO HD1 281 0.0391 1.008 ; qtot 1.804 + 282 H1 19 PRO HD2 282 0.0391 1.008 ; qtot 1.843 + 283 CT 19 PRO CG 283 0.0189 12.01 ; qtot 1.862 + 284 HC 19 PRO HG1 284 0.0213 1.008 ; qtot 1.883 + 285 HC 19 PRO HG2 285 0.0213 1.008 ; qtot 1.904 + 286 CT 19 PRO CB 286 -0.007 12.01 ; qtot 1.897 + 287 HC 19 PRO HB1 287 0.0253 1.008 ; qtot 1.922 + 288 HC 19 PRO HB2 288 0.0253 1.008 ; qtot 1.948 + 289 CT 19 PRO CA 289 -0.0266 12.01 ; qtot 1.921 + 290 H1 19 PRO HA 290 0.0641 1.008 ; qtot 1.985 + 291 C 19 PRO C 291 0.5896 12.01 ; qtot 2.575 + 292 O 19 PRO O 292 -0.5748 16 ; qtot 2 +; residue 20 SER rtp CSER q -1.0 + 293 N 20 SER N 293 -0.3821 14.01 ; qtot 1.618 + 294 H 20 SER H 294 0.2681 1.008 ; qtot 1.886 + 295 CT 20 SER CA 295 -0.2722 12.01 ; qtot 1.614 + 296 H1 20 SER HA 296 0.1304 1.008 ; qtot 1.744 + 297 CT 20 SER CB 297 0.1123 12.01 ; qtot 1.857 + 298 H1 20 SER HB1 298 0.0813 1.008 ; qtot 1.938 + 299 H1 20 SER HB2 299 0.0813 1.008 ; qtot 2.019 + 300 OH 20 SER OG 300 -0.6514 16 ; qtot 1.368 + 301 HO 20 SER HG 301 0.4474 1.008 ; qtot 1.815 + 302 C 20 SER C 302 0.8113 12.01 ; qtot 2.626 + 303 O2 20 SER OC1 303 -0.8132 16 ; qtot 1.813 + 304 O2 20 SER OC2 304 -0.8132 16 ; qtot 1 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 1 + 1 3 1 + 1 4 1 + 1 5 1 + 5 6 1 + 5 7 1 + 5 15 1 + 7 8 1 + 7 9 1 + 7 10 1 + 10 11 1 + 10 12 1 + 12 13 1 + 12 14 1 + 15 16 1 + 15 17 1 + 17 18 1 + 17 19 1 + 19 20 1 + 19 21 1 + 19 34 1 + 21 22 1 + 21 23 1 + 21 24 1 + 24 25 1 + 24 26 1 + 24 30 1 + 26 27 1 + 26 28 1 + 26 29 1 + 30 31 1 + 30 32 1 + 30 33 1 + 34 35 1 + 34 36 1 + 36 37 1 + 36 38 1 + 38 39 1 + 38 40 1 + 38 55 1 + 40 41 1 + 40 42 1 + 40 43 1 + 43 44 1 + 43 53 1 + 44 45 1 + 44 46 1 + 46 47 1 + 46 48 1 + 48 49 1 + 48 51 1 + 49 50 1 + 51 52 1 + 51 53 1 + 53 54 1 + 55 56 1 + 55 57 1 + 57 58 1 + 57 59 1 + 59 60 1 + 59 61 1 + 59 74 1 + 61 62 1 + 61 63 1 + 61 67 1 + 63 64 1 + 63 65 1 + 63 66 1 + 67 68 1 + 67 69 1 + 67 70 1 + 70 71 1 + 70 72 1 + 70 73 1 + 74 75 1 + 74 76 1 + 76 77 1 + 76 78 1 + 78 79 1 + 78 80 1 + 78 91 1 + 80 81 1 + 80 82 1 + 80 83 1 + 83 84 1 + 83 85 1 + 83 86 1 + 86 87 1 + 86 88 1 + 88 89 1 + 88 90 1 + 91 92 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+ 282 280 283 285 9 + 282 280 283 286 9 + 280 283 286 287 9 + 280 283 286 288 9 + 280 283 286 289 9 + 284 283 286 287 9 + 284 283 286 288 9 + 284 283 286 289 9 + 285 283 286 287 9 + 285 283 286 288 9 + 285 283 286 289 9 + 283 286 289 279 9 + 283 286 289 290 9 + 283 286 289 291 9 + 287 286 289 279 9 + 287 286 289 290 9 + 287 286 289 291 9 + 288 286 289 279 9 + 288 286 289 290 9 + 288 286 289 291 9 + 279 289 291 292 9 + 279 289 291 293 9 + 286 289 291 292 9 + 286 289 291 293 9 + 290 289 291 292 9 + 290 289 291 293 9 + 289 291 293 294 9 + 289 291 293 295 9 + 292 291 293 294 9 + 292 291 293 295 9 + 291 293 295 296 9 + 291 293 295 297 9 + 291 293 295 302 9 + 294 293 295 296 9 + 294 293 295 297 9 + 294 293 295 302 9 + 293 295 297 298 9 + 293 295 297 299 9 + 293 295 297 300 9 + 296 295 297 298 9 + 296 295 297 299 9 + 296 295 297 300 9 + 302 295 297 298 9 + 302 295 297 299 9 + 302 295 297 300 9 + 293 295 302 303 9 + 293 295 302 304 9 + 296 295 302 303 9 + 296 295 302 304 9 + 297 295 302 303 9 + 297 295 302 304 9 + 295 297 300 301 9 + 298 297 300 301 9 + 299 297 300 301 9 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 5 17 15 16 4 + 7 12 10 11 4 + 10 13 12 14 4 + 15 19 17 18 4 + 19 36 34 35 4 + 34 38 36 37 4 + 38 57 55 56 4 + 40 43 53 44 4 + 43 46 44 45 4 + 43 51 53 54 4 + 44 48 46 47 4 + 46 51 48 49 4 + 48 53 51 52 4 + 55 59 57 58 4 + 59 76 74 75 4 + 74 78 76 77 4 + 78 93 91 92 4 + 83 88 86 87 4 + 86 89 88 90 4 + 91 95 93 94 4 + 95 117 115 116 4 + 100 103 101 102 4 + 101 105 103 104 4 + 101 100 97 114 4 + 105 108 106 107 4 + 106 110 108 109 4 + 108 112 110 111 4 + 110 114 112 113 4 + 115 119 117 118 4 + 119 136 134 135 4 + 134 138 136 137 4 + 138 158 156 157 4 + 156 160 158 159 4 + 160 170 168 169 4 + 162 166 165 167 4 + 168 172 170 171 4 + 172 177 175 176 4 + 175 179 177 178 4 + 179 184 182 183 4 + 182 185 184 194 4 + 194 198 196 197 4 + 196 200 198 199 4 + 200 209 207 208 4 + 207 211 209 210 4 + 211 220 218 219 4 + 218 222 220 221 4 + 222 227 225 226 4 + 225 229 227 228 4 + 229 251 249 250 4 + 237 242 240 241 4 + 240 243 242 246 4 + 242 244 243 245 4 + 242 247 246 248 4 + 249 252 251 261 4 + 261 265 263 264 4 + 263 266 265 275 4 + 275 279 277 278 4 + 277 280 279 289 4 + 289 293 291 292 4 + 291 295 293 294 4 + 295 303 302 304 4 + +; Include Position restraint file +#ifdef POSRES +#include "posre.itp" +#endif + +; Include water topology +#include "amber99sb.ff/tip3p.itp" + +#ifdef POSRES_WATER +; Position restraint for each water oxygen +[ position_restraints ] +; i funct fcx fcy fcz + 1 1 1000 1000 1000 +#endif + +; Include topology for ions +#include "amber99sb.ff/ions.itp" + +[ system ] +; Name +TC5B in water + +[ molecules ] +; Compound #mols +Protein_chain_A 1 +SOL 3056 +CL 1 diff --git a/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/001/trust_lvl1.dat b/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/001/trust_lvl1.dat new file mode 100644 index 00000000..cf2650d5 --- /dev/null +++ b/tests/test_case/case_make_enhc.bak/iter.000000/00.enhcMD/001/trust_lvl1.dat @@ -0,0 +1 @@ +2.000000 diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/angle.rad.out b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/angle.rad.out new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/b6d77c9a902abd8da478984ba6b9bb770cfeee57_task_tag_finished b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/b6d77c9a902abd8da478984ba6b9bb770cfeee57_task_tag_finished new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/cls.sel.angle.0.out b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/cls.sel.angle.0.out new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/cls.sel.angle.out b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/cls.sel.angle.out new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/cls.sel.out b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/cls.sel.out new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/cluster_threshold.dat b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/cluster_threshold.dat new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/conf.gro b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/conf.gro new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/conf_init.gro b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/conf_init.gro new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/confout.gro b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/confout.gro new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/confs b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/confs new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/d9c49dbf38c5f445b1a3ab168a102d3baaabbfd8_task_tag_finished b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/d9c49dbf38c5f445b1a3ab168a102d3baaabbfd8_task_tag_finished new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/gmx_grompp.err b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/gmx_grompp.err new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/grompp.mdp b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/grompp.mdp new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/grompp_restraint.mdp b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/grompp_restraint.mdp new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/num_of_cluster.dat b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/num_of_cluster.dat new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/plm.out b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/plm.out new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/plumed.bf.dat b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/plumed.bf.dat new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/plumed.dat b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/plumed.dat new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/posre.itp b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/posre.itp new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/sel.angle.out b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/sel.angle.out new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/sel.out b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/sel.out new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/test.std.py b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/test.std.py new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/topol.top b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/topol.top new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/traj_comp.xtc b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/traj_comp.xtc new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/trust_lvl1.dat b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/000/trust_lvl1.dat new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/angle.rad.out b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/angle.rad.out new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/b6d77c9a902abd8da478984ba6b9bb770cfeee57_task_tag_finished b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/b6d77c9a902abd8da478984ba6b9bb770cfeee57_task_tag_finished new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/cls.sel.angle.0.out b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/cls.sel.angle.0.out new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/cls.sel.angle.out b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/cls.sel.angle.out new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/cls.sel.out b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/cls.sel.out new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/cluster_threshold.dat b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/cluster_threshold.dat new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/conf.gro b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/conf.gro new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/conf_init.gro b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/conf_init.gro new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/confout.gro b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/confout.gro new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/confs b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/confs new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/d9c49dbf38c5f445b1a3ab168a102d3baaabbfd8_task_tag_finished b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/d9c49dbf38c5f445b1a3ab168a102d3baaabbfd8_task_tag_finished new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/gmx_grompp.err b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/gmx_grompp.err new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/grompp.mdp b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/grompp.mdp new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/grompp_restraint.mdp b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/grompp_restraint.mdp new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/num_of_cluster.dat b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/num_of_cluster.dat new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/plm.out b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/plm.out new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/plumed.bf.dat b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/plumed.bf.dat new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/plumed.dat b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/plumed.dat new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/posre.itp b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/posre.itp new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/sel.angle.out b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/sel.angle.out new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/sel.out b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/sel.out new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/test.std.py b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/test.std.py new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/topol.top b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/topol.top new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/traj_comp.xtc b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/traj_comp.xtc new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/trust_lvl1.dat b/tests/test_case/case_make_enhc_iter1/iter.000000/00.enhcMD/001/trust_lvl1.dat new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/02.train/graph.000.pb b/tests/test_case/case_make_enhc_iter1/iter.000000/02.train/graph.000.pb new file mode 100644 index 00000000..56a6051c --- /dev/null +++ b/tests/test_case/case_make_enhc_iter1/iter.000000/02.train/graph.000.pb @@ -0,0 +1 @@ +1 \ No newline at end of file diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/02.train/graph.001.pb b/tests/test_case/case_make_enhc_iter1/iter.000000/02.train/graph.001.pb new file mode 100644 index 00000000..d8263ee9 --- /dev/null +++ b/tests/test_case/case_make_enhc_iter1/iter.000000/02.train/graph.001.pb @@ -0,0 +1 @@ +2 \ No newline at end of file diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/02.train/graph.002.pb b/tests/test_case/case_make_enhc_iter1/iter.000000/02.train/graph.002.pb new file mode 100644 index 00000000..e440e5c8 --- /dev/null +++ b/tests/test_case/case_make_enhc_iter1/iter.000000/02.train/graph.002.pb @@ -0,0 +1 @@ +3 \ No newline at end of file diff --git a/tests/test_case/case_make_enhc_iter1/iter.000000/02.train/graph.003.pb b/tests/test_case/case_make_enhc_iter1/iter.000000/02.train/graph.003.pb new file mode 100644 index 00000000..bf0d87ab --- /dev/null +++ b/tests/test_case/case_make_enhc_iter1/iter.000000/02.train/graph.003.pb @@ -0,0 +1 @@ +4 \ No newline at end of file diff --git a/tests/test_case/case_utils/machine.json b/tests/test_case/case_utils/machine.json new file mode 100644 index 00000000..993ecf32 --- /dev/null +++ b/tests/test_case/case_utils/machine.json @@ -0,0 +1,10 @@ +{ + "_comment": "test utils", + "abcd_number_node": 1, + "abcd_cpu_per_node": 8, + "abcd_gpu_per_node": 1, + "queue_name": "V100", + "abcd_group_size": 2, + "if_cuda_multi_devices": false, + "_comment": "That's all" +} \ No newline at end of file diff --git a/tests/test_case/case_utils/pbs.json b/tests/test_case/case_utils/pbs.json new file mode 100644 index 00000000..2d246b45 --- /dev/null +++ b/tests/test_case/case_utils/pbs.json @@ -0,0 +1,5 @@ +{ + "_comment": "test utils", + "machine_type": "PBS", + "_comment": "That's all" +} \ No newline at end of file diff --git a/tests/test_case/case_utils/record.txt b/tests/test_case/case_utils/record.txt new file mode 100644 index 00000000..45608cf9 --- /dev/null +++ b/tests/test_case/case_utils/record.txt @@ -0,0 +1,2 @@ +0 0 +7 3 diff --git a/tests/test_case/case_utils/rid_foo.txt b/tests/test_case/case_utils/rid_foo.txt new file mode 100644 index 00000000..56a6051c --- /dev/null +++ b/tests/test_case/case_utils/rid_foo.txt @@ -0,0 +1 @@ +1 \ No newline at end of file diff --git a/tests/test_case/case_utils/rid_foo2.txt b/tests/test_case/case_utils/rid_foo2.txt new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_utils/slurm.json b/tests/test_case/case_utils/slurm.json new file mode 100644 index 00000000..ed161523 --- /dev/null +++ b/tests/test_case/case_utils/slurm.json @@ -0,0 +1,5 @@ +{ + "_comment": "test utils", + "machine_type": "Slurm", + "_comment": "That's all" +} \ No newline at end of file diff --git a/tests/test_case/case_utils/sub_dir/test_file.txt b/tests/test_case/case_utils/sub_dir/test_file.txt new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_utils/sub_dir/test_file_2.txt b/tests/test_case/case_utils/sub_dir/test_file_2.txt new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_utils/sub_dir_2/test_file.txt b/tests/test_case/case_utils/sub_dir_2/test_file.txt new file mode 100644 index 00000000..56a6051c --- /dev/null +++ b/tests/test_case/case_utils/sub_dir_2/test_file.txt @@ -0,0 +1 @@ +1 \ No newline at end of file diff --git a/tests/test_gen_rid.py b/tests/test_gen_rid.py new file mode 100644 index 00000000..f7de36b4 --- /dev/null +++ b/tests/test_gen_rid.py @@ -0,0 +1,47 @@ +from context import ridkit +import unittest, os, shutil + + +class TestMakeRid(unittest.TestCase): + @classmethod + def setUpClass(cls): + if os.path.exists("tmp_rid"): + shutil.rmtree("tmp_rid") + os.mkdir("tmp_rid/") + pass + + def setUp(self): + self.test_dir = "tmp_rid" + self.test_rid_out = "tmp_rid/test_out" + self.benchmark_json_dir = "benchmark_json" + self.benchmark_mol_dir = "benchmark_mol" + self.json_file = os.path.join(self.benchmark_json_dir, "rid.json") + # self.benchmark_dir = "benchmark_rid" + + def test_gen_rid(self): + + ridkit.gen_rid.gen_rid(out_dir=self.test_rid_out, mol_dir=self.benchmark_mol_dir, rid_json=self.json_file) + self.assertTrue(os.path.exists(self.test_rid_out)) + pass + + def test_gen_rid_existed(self): + self.test_rid_out_exists = "tmp_rid/test_existed" + if not os.path.exists(self.test_rid_out_exists): + os.mkdir(self.test_rid_out_exists) + fp = open(self.test_rid_out_exists + "/existed.txt", 'w').close() + ridkit.gen_rid.gen_rid(out_dir=self.test_rid_out_exists, mol_dir=self.benchmark_mol_dir, rid_json=self.json_file) + self.assertTrue(os.path.exists(self.test_rid_out)) + self.assertTrue(os.path.exists(self.test_rid_out_exists + ".bk000/existed.txt")) + + def test_gen_rid_not_enough_conf(self): + self.test_rid_not_enough = "tmp_rid/test_ne" + json_not_enough = os.path.join(self.benchmark_json_dir, "rid_not_enough.json") + with self.assertRaises(AssertionError): + ridkit.gen_rid.gen_rid(out_dir=self.test_rid_not_enough, mol_dir=self.benchmark_mol_dir, rid_json=json_not_enough) + + @classmethod + def tearDownClass(cls): + shutil.rmtree("tmp_rid") + +if __name__ == "__main__": + unittest.main() \ No newline at end of file diff --git a/tests/test_lib_gen.py b/tests/test_lib_gen.py new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_lib_nn.py b/tests/test_lib_nn.py new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_lib_utils.py b/tests/test_lib_utils.py new file mode 100644 index 00000000..50f76e86 --- /dev/null +++ b/tests/test_lib_utils.py @@ -0,0 +1,147 @@ +from context import rid +import unittest, os, shutil, json, glob, filecmp +from rid.lib import utils +import mock + + +file_content = """this is a test +dpfe: DEEPFE TRUST_LVL_1=2.000000 TRUST_LVL_2=3.000000 MODEL= ARG=dih-000-01 +MODEL_TEST=456 """ +file_content_replaced = """this is a test +dpfe: DEEPFE TRUST_LVL_1=2.000000 TRUST_LVL_2=100 MODEL=test.pd ARG=dih-000-01 +MODEL_TEST=456 """ + +class TestUtilsString(unittest.TestCase): + def setUp(self): + self.case_dir = "test_case/case_utils" + pass + + def test_make_name(self): + self.assertTrue((utils.make_iter_name(5) == "iter.000005")) + self.assertTrue((utils.make_walker_name(5) == "005")) + pass + + def test_repeat_to_length(self): + astring = utils.repeat_to_length("rid_is_powerful_", 3) + self.assertTrue(astring == "rid_is_powerful_rid_is_powerful_rid_is_powerful_") + + def test_cmd_append_log(self): + cmd_log = utils.cmd_append_log("gmx mdrun -deffnm em", 'md.log') + _cmd_log = "gmx mdrun -deffnm em 1> md.log 2> md.log" + self.assertTrue(cmd_log, _cmd_log) + + def test_print_list(self): + astring = utils.print_list(['test_rid', 'test_utils', 'test_print'], suffix='.txt') + self.assertTrue(astring, "test_rid.txt,test_utils.txt,test_print.txt") + + def test_print_repeat(self): + astring = utils.print_repeat_list(3, "test_utils") + self.assertTrue(astring, "test_utils,test_utils,test_utils") + + +class TestUtilsFiles(unittest.TestCase): + @classmethod + def setUpClass(cls): + if os.path.exists("tmp_utils/"): + shutil.rmtree("tmp_utils") + os.mkdir("tmp_utils") + + def setUp(self): + self.test_dir = "tmp_utils/" + self.case_dir = "test_case/case_utils" + self.cwd = os.getcwd() + pass + + def test_replace(self): + with open(self.test_dir+"replace.txt", 'w') as test_file: + test_file.write(file_content) + utils.replace(self.test_dir+"replace.txt", 'MODEL=[^ ]* ', "MODEL=test.pd ") + utils.replace(self.test_dir+"replace.txt", 'TRUST_LVL_2=[^ ]* ', "TRUST_LVL_2=100 ") + with open(self.test_dir+"replace.txt", 'r') as test_file: + ret = test_file.read() + self.assertTrue(ret == file_content_replaced ) + pass + + def test_creat_path(self): + _test_path = os.path.join(self.test_dir + "test_foo") + utils.create_path(_test_path) + self.assertTrue(os.path.exists(_test_path)) + + _test_path_existed = os.path.join(self.test_dir + "test_existed") + if os.path.exists(_test_path_existed): + shutil.rmtree(_test_path_existed) + os.mkdir(_test_path_existed) + fp = open(_test_path_existed + "/test_rid.txt", 'w').close() + if not os.path.exists(_test_path_existed + ".bk000"): + os.mkdir(_test_path_existed + ".bk000") + utils.create_path(_test_path_existed) + self.assertTrue(os.path.exists(_test_path_existed)) + self.assertTrue(os.path.exists(_test_path_existed + ".bk001/test_rid.txt")) + pass + + def test_copy_file_list(self): + from_path = 'test_case/case_utils' + file_list = ['rid_foo.txt', 'sub_dir'] + to_path = self.test_dir + utils.copy_file_list(file_list, from_path, to_path) + os.chdir(to_path) + self.assertTrue(os.path.isfile('rid_foo.txt')) + self.assertTrue(os.path.isfile('sub_dir/test_file_2.txt')) + self.assertTrue(os.path.isfile('sub_dir/test_file.txt')) + os.chdir(self.cwd) + + def test_checkfile(self): + print("\n ! NOTE that 'checkfile' function has not been checked.\n") + pass + + def test_record_iter(self): + record_file = os.path.join(self.case_dir, "record.txt") + with open(record_file, 'w') as record: + record.write("0 0\n") + utils.record_iter(record_file, 7, 3) + with open(record_file, 'r') as record: + ret = record.read() + self.assertTrue(ret == "0 0\n7 3\n") + pass + + @classmethod + def tearDownClass(cls): + if os.path.exists("tmp_utils/"): + shutil.rmtree("tmp_utils") + pass + + +class TestUtilsMachine(unittest.TestCase): + + def setUp(self): + self.case_dir = "test_case/case_utils" + self.machine_json = os.path.join(self.case_dir, 'machine.json') + self.pbs_json = os.path.join(self.case_dir, 'pbs.json') + self.slurm_json = os.path.join(self.case_dir, 'slurm.json') + + @mock.patch('rid.lib.utils.Resources') + def test_set_resource(self, mock_resources): + args = { + "number_node": 1, + "cpu_per_node": 8, + "gpu_per_node": 1, + "queue_name": 'V100', + "group_size": 2, + "if_cuda_multi_devices": False + } + utils.set_resource(self.machine_json, target="abcd") + mock_resources.assert_called_with(**args) + + def test_set_machine(self): + machine = utils.set_machine(self.pbs_json) + self.assertTrue(type(machine).__name__ == "PBS") + machine = utils.set_machine(self.slurm_json) + self.assertTrue(type(machine).__name__ == "Slurm") + + @classmethod + def tearDownClass(cls): + pass + + +if __name__ == "__main__": + unittest.main() \ No newline at end of file diff --git a/tests/test_make_enhc.py b/tests/test_make_enhc.py new file mode 100644 index 00000000..a7bcbb75 --- /dev/null +++ b/tests/test_make_enhc.py @@ -0,0 +1,81 @@ +from context import ridkit +import unittest, os, shutil, json, glob, filecmp + + +class TestMakeRid(unittest.TestCase): + @classmethod + def setUpClass(cls): + if os.path.exists('./test_case/case_make_enhc_iter0'): + shutil.rmtree('./test_case/case_make_enhc_iter0') + os.mkdir('./test_case/case_make_enhc_iter0') + + if os.path.exists('./test_case/case_make_enhc_iter1/iter.000001'): + shutil.rmtree('./test_case/case_make_enhc_iter1/iter.000001') + os.mkdir('./test_case/case_make_enhc_iter1/iter.000001') + + def setUp(self): + self.test_dir_0 = './test_case/case_make_enhc_iter0' + self.test_dir_1 = './test_case/case_make_enhc_iter1' + self.test_rid_out = './test_case/case_make_enhc_iter0' + self.benchmark_json_dir = "benchmark_json" + self.benchmark_mol_dir = "benchmark_mol" + self.cwd = os.getcwd() + self.conf_file_list = sorted([ os.path.join(self.cwd, pp) for pp in glob.glob(self.benchmark_mol_dir + "/conf*gro")]) + self.json_file = os.path.join(self.benchmark_json_dir, "rid.json") + self.cv_file = os.path.join(self.benchmark_json_dir, "cv.json") + fp = open (self.json_file, 'r') + self.jdata = json.load (fp) + fp.close() + + def test_make_enhc_iter0(self): + idx_iter = 0 + ridkit.make_enhc.make_enhc( + iter_index=idx_iter, + json_file=self.json_file, + graph_files=[], + mol_dir=self.benchmark_mol_dir, + cv_file=self.cv_file, + base_dir=self.test_dir_0) + enhc_files = ['topol.top', 'posre.itp', 'grompp.mdp', 'grompp_restraint.mdp', 'conf.gro', 'conf_init.gro', 'trust_lvl1.dat'] + enhc_files += ['plumed.bf.dat', 'plumed.dat'] + iter_dir = self.test_rid_out + "/iter.000000" + self.assertTrue(os.path.exists(iter_dir)) + enhc_dir = iter_dir + "/00.enhcMD" + walker_dir_list = glob.glob(enhc_dir + "/[0-9]*[0-9]") + self.assertTrue(len(walker_dir_list) == int(self.jdata["numb_walkers"])) + + for idx_walker, walker_path in enumerate(walker_dir_list): + os.chdir(walker_path) + for enhcf in enhc_files: + self.assertTrue(os.path.exists(enhcf)) + self.assertTrue(filecmp.cmp("conf.gro", self.conf_file_list[idx_walker])) + self.assertTrue(filecmp.cmp("conf_init.gro", self.conf_file_list[idx_walker])) + os.chdir(self.cwd) + pass + + def test_make_enhc_iter1(self): + idx_iter = 1 + ridkit.make_enhc.make_enhc( + iter_index=idx_iter, + json_file=self.json_file, + graph_files=[], + mol_dir=self.benchmark_mol_dir, + cv_file=self.cv_file, + base_dir=self.test_dir_1) + iter_dir = self.test_rid_out + "/iter.000001" + enhc_dir = iter_dir + "/00.enhcMD" + walker_dir_list = glob.glob(enhc_dir + "/[0-9]*[0-9]") + prev_conf_out = os.path.join(self.test_dir_1, 'iter.000000/00.enhcMD/{:03d}/confout.gro') + for idx_walker, walker_path in enumerate(walker_dir_list): + os.chdir(walker_path) + self.assertTrue(filecmp.cmp("conf.gro", prev_conf_out.format(idx_walker))) + self.assertTrue(filecmp.cmp("conf_init.gro", self.conf_file_list[idx_walker])) + os.chdir(self.cwd) + + @classmethod + def tearDownClass(cls): + shutil.rmtree('./test_case/case_make_enhc_iter0') + shutil.rmtree('./test_case/case_make_enhc_iter1/iter.000001') + +if __name__ == "__main__": + unittest.main() \ No newline at end of file diff --git a/tests/test_make_res.py b/tests/test_make_res.py new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_make_train.py b/tests/test_make_train.py new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_post_enhc.py b/tests/test_post_enhc.py new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_post_res.py b/tests/test_post_res.py new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_post_train.py b/tests/test_post_train.py new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_run_enhc.py b/tests/test_run_enhc.py new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_run_res.py b/tests/test_run_res.py new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_run_train.py b/tests/test_run_train.py new file mode 100644 index 00000000..e69de29b From acb5f4ac100dc766784c3324c9654221f6428947 Mon Sep 17 00:00:00 2001 From: Dead-fisher <1800011721@pku.edu.cn> Date: Fri, 21 May 2021 22:11:37 +0800 Subject: [PATCH 05/93] update ignore --- .gitignore | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.gitignore b/.gitignore index 44e7f1e9..807a8468 100644 --- a/.gitignore +++ b/.gitignore @@ -13,4 +13,4 @@ rid/old markdown.py examples .gitignore -./tests +./tests/ From 657c6f6f620c818a17c35e78ca9841c4c217ccc2 Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Fri, 21 May 2021 22:15:20 +0800 Subject: [PATCH 06/93] Delete rid/template/tools directory --- rid/template/tools/cluster_cv.py | 87 -------------------------------- rid/template/tools/model_dev.py | 77 ---------------------------- 2 files changed, 164 deletions(-) delete mode 100755 rid/template/tools/cluster_cv.py delete mode 100755 rid/template/tools/model_dev.py diff --git a/rid/template/tools/cluster_cv.py b/rid/template/tools/cluster_cv.py deleted file mode 100755 index eaab6578..00000000 --- a/rid/template/tools/cluster_cv.py +++ /dev/null @@ -1,87 +0,0 @@ -#!/usr/bin/env python3 - -import os,glob,shutil -import argparse -import numpy as np -import sklearn.cluster as cluster - -cv_dih_dim = 18 -def parse_cmd () : - parser = argparse.ArgumentParser() - parser.add_argument("-i","--idx-file", type=str, default = 'sel.out', - help="The sel idx files") - parser.add_argument("-c","--cv-file", type=str, default = 'sel.angle.out', - help="The sel cv files") - parser.add_argument("-t","--threshold", type=float, default = 0.3, - help="The number of clusters") - parser.add_argument("--output-idx", type=str, default = 'cls.out', - help="The output cv idx") - parser.add_argument("--output-cv", type=str, default = 'cls.angle.out', - help="The output cv value") - args = parser.parse_args() - return args - -def cv_dist (a, b) : - diff = a - b - angle_pbc_range = len(diff) - if cv_dih_dim is not None : - angle_pbc_range = cv_dih_dim - for ii in range(len(diff)) : - value = diff[ii] - if ii < angle_pbc_range : - if value < -np.pi : - value += 2 * np.pi - elif value >= np.pi : - value -= 2 * np.pi - diff[ii] = value - return np.linalg.norm(diff) - -def mk_dist (cv) : - nframe = cv.shape[0] - dist = np.zeros([nframe, nframe]) - for ii in range(nframe) : - for jj in range(ii+1, nframe) : - dist[ii][jj] = cv_dist(cv[ii], cv[jj]) - dist[jj][ii] = dist[ii][jj] - return dist - -def mk_cluster (dist, distance_threshold) : - cls = cluster.AgglomerativeClustering(n_clusters = None, - linkage='average', - affinity = 'precomputed', - distance_threshold=distance_threshold) - cls.fit(dist) - return cls.labels_ - -def sel_from_cluster (angles, distance_threshold) : - dist = mk_dist (angles) - labels = mk_cluster (dist, distance_threshold) - # make cluster map - cls_map = [] - for ii in range(len(set(labels))) : - cls_map.append([]) - for ii in range(len(labels)) : - cls_idx = labels[ii] - cls_map[cls_idx].append(ii) - # randomly select from cluster - cls_sel = [] - np.random.seed(seed = None) - for ii in cls_map : - _ret = np.random.choice(ii, 1) - cls_sel.append (_ret[0]) - cls_sel.sort() - return cls_sel - -def _main () : - args = parse_cmd () - angidx = np.loadtxt (args.idx_file) - angles = np.loadtxt (args.cv_file) - distance_threshold = args.threshold - - cls_sel = sel_from_cluster(angles, distance_threshold) - - np.savetxt(args.output_idx, angidx[cls_sel], fmt = '%d') - np.savetxt(args.output_cv, angles[cls_sel], fmt = '%.6f') - -if __name__ == '__main__' : - _main() diff --git a/rid/template/tools/model_dev.py b/rid/template/tools/model_dev.py deleted file mode 100755 index 8e4ef9e5..00000000 --- a/rid/template/tools/model_dev.py +++ /dev/null @@ -1,77 +0,0 @@ -#!/usr/bin/env python3 - -import re -import os -import sys -import argparse -import numpy as np -import tensorflow as tf - -kbT = (8.617343E-5) * 300 -beta = 1.0 / kbT -f_cvt = 96.485 - -def load_graph(frozen_graph_filename, - prefix = 'load'): - with tf.gfile.GFile(frozen_graph_filename, "rb") as f: - graph_def = tf.GraphDef() - graph_def.ParseFromString(f.read()) - with tf.Graph().as_default() as graph: - tf.import_graph_def( - graph_def, - input_map=None, - return_elements=None, - name=prefix, - producer_op_list=None - ) - return graph - -def test_ef (sess, xx) : - graph = sess.graph - - inputs = graph.get_tensor_by_name ('load/inputs:0') - o_energy= graph.get_tensor_by_name ('load/o_energy:0') - o_forces= graph.get_tensor_by_name ('load/o_forces:0') - - zero4 = np.zeros (xx.shape) - data_inputs = np.concatenate ((xx, zero4), axis = 1) - feed_dict_test = {inputs: data_inputs} - - data_ret = sess.run ([o_energy, o_forces], feed_dict = feed_dict_test) - return data_ret[0], data_ret[1] - -def compute_std (forces) : - nmodels = forces.shape[0] - nframes = forces.shape[1] - ncomps = forces.shape[2] - - stds = [] - for ii in range (nframes) : - # print ( forces[0, ii], forces[1, ii], forces[2, ii], forces[3, ii]) - avg_std = 0 - for jj in range (ncomps) : - mystd = np.std (forces[:, ii, jj]) - avg_std += mystd * mystd - avg_std = np.sqrt (avg_std / float(ncomps)) - stds.append (avg_std) - return np.array (stds) - -def compute_model_dev (models, data) : - nframes = data.shape[0] - cv_dim = data.shape[1] - forces = [] - for ii in models : - graph = load_graph (ii) - with tf.Session(graph = graph) as sess: - ee, ff = test_ef (sess, data) - forces = np.append (forces, ff) - forces = np.reshape (forces, [len(models), nframes, cv_dim]) - forces *= f_cvt - - # std_f = np.std(forces, axis = 0) - # std_f = np.linalg.norm(std_f, axis = 1) - std_f = compute_std (forces) - - assert (std_f.shape[0] == nframes) - - return std_f From 3099e8975168a6d4d5c393ad9118417c2075db25 Mon Sep 17 00:00:00 2001 From: Dead-fisher <1800011721@pku.edu.cn> Date: Fri, 21 May 2021 22:18:11 +0800 Subject: [PATCH 07/93] update new ignore --- .gitignore | 5 +---- 1 file changed, 1 insertion(+), 4 deletions(-) diff --git a/.gitignore b/.gitignore index 807a8468..b0d755b1 100644 --- a/.gitignore +++ b/.gitignore @@ -6,11 +6,8 @@ tests/__pycache__ *.egg dist build -ridkit .gitignore -tests/scrip_tt.py rid/old markdown.py examples -.gitignore -./tests/ +tests From 0d016fb2a18f7adc5702333175136e2f5ea1304d Mon Sep 17 00:00:00 2001 From: Dead-fisher <1800011721@pku.edu.cn> Date: Sat, 22 May 2021 19:44:36 +0800 Subject: [PATCH 08/93] fix bugs about restraint and some args --- .gitignore | 3 +++ rid/lib/cmpf.py | 2 +- rid/lib/gen/gen_shell.py | 1 + rid/make_enhc.py | 4 ++-- rid/make_res.py | 4 +--- rid/run_enhc.py | 2 +- rid/template/__init__.py | 3 +++ setup.py | 4 +++- 8 files changed, 15 insertions(+), 8 deletions(-) create mode 100644 rid/template/__init__.py diff --git a/.gitignore b/.gitignore index b0d755b1..fb5780d9 100644 --- a/.gitignore +++ b/.gitignore @@ -11,3 +11,6 @@ rid/old markdown.py examples tests +rid.egg-info + + diff --git a/rid/lib/cmpf.py b/rid/lib/cmpf.py index 9b93fe63..a7320544 100755 --- a/rid/lib/cmpf.py +++ b/rid/lib/cmpf.py @@ -47,4 +47,4 @@ def cmpf(cv_dih_dim, plm_out="plm.res.out", kappa_file='kappa.out', center_file= parser.add_argument('-c','--cv-dih-dim', type=int, help='the list of cv dimension number(dihidral)') args = parser.parse_args() - cmpf(args.cv_dim_list) + cmpf(args.cv_dih_dim) diff --git a/rid/lib/gen/gen_shell.py b/rid/lib/gen/gen_shell.py index 8d56cb06..21d33fe6 100644 --- a/rid/lib/gen/gen_shell.py +++ b/rid/lib/gen/gen_shell.py @@ -35,6 +35,7 @@ def gen_res_shell(shell_path): shell_path = os.path.abspath(shell_path) + "/general_mkres.sh" with open(shell_path, 'w') as sh: sh.write(ret) + shell_path = os.path.abspath(shell_path) print(shell_path + " was generated.") if __name__ == '__main__': diff --git a/rid/make_enhc.py b/rid/make_enhc.py index de722cdc..275a958d 100644 --- a/rid/make_enhc.py +++ b/rid/make_enhc.py @@ -83,13 +83,13 @@ def make_enhc (iter_index, create_path(work_path) - mol_files=["topol.top","posre.itp"] + mol_files=["topol.top"] for walker_idx in range (numb_walkers) : walker_path = work_path + make_walker_name(walker_idx) + "/" create_path (walker_path) make_grompp(walker_path + "grompp.mdp", "bias", nsteps, frame_freq, temperature=temperature, dt=dt, define='') - make_grompp(walker_path + "grompp_restraint.mdp", "res", nsteps, frame_freq, temperature=temperature, dt=dt, define='-DPOSRE') + # make_grompp(walker_path + "grompp_restraint.mdp", "res", nsteps, frame_freq, temperature=temperature, dt=dt, define='-DPOSRE') for ii in mol_files: checkfile(walker_path + ii) diff --git a/rid/make_res.py b/rid/make_res.py index f227c848..bd4a1e63 100644 --- a/rid/make_res.py +++ b/rid/make_res.py @@ -27,10 +27,8 @@ def make_sel_list(nconf, sel_idx): return sel_list def make_conf(nconf, res_path, walker_idx, walker_path, sel_idx, jdata, mol_path, conf_start=0, conf_every=1): - # mol_files=["grompp.mdp","grompp_restraint.mdp", "topol.top","posre.itp"] - # res_files=["cmpf.sh", "cmpf.py", "general_mkres.sh", "plumed.res.templ", "tools"] mol_path = os.path.abspath(mol_path) + "/" - mol_files = ["topol.top", "posre.itp"] + mol_files = ["topol.top"] nsteps = jdata["res_nsteps"] frame_freq = jdata["res_frame_freq"] dt = jdata["res_dt"] diff --git a/rid/run_enhc.py b/rid/run_enhc.py index 9987f780..926433c0 100644 --- a/rid/run_enhc.py +++ b/rid/run_enhc.py @@ -18,7 +18,7 @@ def run_enhc (iter_index, fp = open (json_file, 'r') jdata = json.load (fp) fp.close() - gmx_prep = jdata["gmx_prep"] + ' -f grompp_restraint.mdp -r conf_init.gro' + gmx_prep = jdata["gmx_prep"] gmx_run = jdata["gmx_run"] enhc_thread = jdata["enhc_thread"] gmx_run = gmx_run + (" -nt %d" % enhc_thread) diff --git a/rid/template/__init__.py b/rid/template/__init__.py new file mode 100644 index 00000000..e9ad6a4c --- /dev/null +++ b/rid/template/__init__.py @@ -0,0 +1,3 @@ +import sys +TEMP_PATH=__path__[0] +sys.path.append(TEMP_PATH) diff --git a/setup.py b/setup.py index e9951eb2..5cfa045d 100644 --- a/setup.py +++ b/setup.py @@ -18,11 +18,13 @@ long_description_content_type="text/markdown", url="", python_requires=">=3.6", - packages=['rid', 'rid/lib', 'rid/lib/gen', 'rid/lib/nn'], + packages=['rid', 'rid/lib', 'rid/lib/gen', 'rid/lib/nn', 'rid/template'], classifiers=[ "Programming Language :: Python :: 3.6", "License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)", ], + package_data={'rid/template': ['*.json', '*.sh', '*.mdp']}, + include_package_data=True, keywords='enhanced sampling reinforced dynamics RiD', install_requires=install_requires, ) \ No newline at end of file From a261c78786a8118ca4eb7fef1b53dcfb75861347 Mon Sep 17 00:00:00 2001 From: Dead-fisher <1800011721@pku.edu.cn> Date: Sun, 23 May 2021 01:47:38 +0800 Subject: [PATCH 09/93] fix bug(cls_sel initial) --- rid/lib/utils.py | 2 ++ rid/make_res.py | 3 +-- 2 files changed, 3 insertions(+), 2 deletions(-) diff --git a/rid/lib/utils.py b/rid/lib/utils.py index 2fa0b5de..500326ff 100644 --- a/rid/lib/utils.py +++ b/rid/lib/utils.py @@ -60,10 +60,12 @@ def checkfile(file_path): def log_task (message) : header = repeat_to_length (" ", len(log_iter_head % (0, 0))) + print(header + message) logging.info (header + message) def log_iter (task, ii, jj) : logging.info ((log_iter_head + "%s") % (ii, jj, task)) + print((log_iter_head + "%s") % (ii, jj, task)) def repeat_to_length(string_to_expand, length): ret = "" diff --git a/rid/make_res.py b/rid/make_res.py index bd4a1e63..a841fcfe 100644 --- a/rid/make_res.py +++ b/rid/make_res.py @@ -151,9 +151,9 @@ def make_res (iter_index, cv_dih_dim = cv_dim_list[0] ret_list = [True for ii in range(numb_walkers)] - cls_sel = None ## check if we have graph in enhc for walker_idx in range(numb_walkers) : + cls_sel = None walker_path = enhc_path + walker_format % walker_idx + "/" graph_files = glob.glob (walker_path + "/*.pb") if len (graph_files) != 0 : @@ -193,7 +193,6 @@ def make_res (iter_index, sel_idx = np.array (sel_idx, dtype = np.int) assert (len(sel_idx) == sel_angles.shape[0]) - sel_idx = config_cls(sel_idx, cls_sel, max_sel, walker_path, cluster_threshold, sel_angles) res_angles = np.loadtxt (walker_path + enhc_out_angle) From 0fa6e50d77035478f4b99c921342ffc949d32331 Mon Sep 17 00:00:00 2001 From: Dead-fisher <1800011721@pku.edu.cn> Date: Sun, 23 May 2021 17:33:00 +0800 Subject: [PATCH 10/93] change file path --- .gitignore | 2 - rid/{make_enhc.py => enhcMD.py} | 108 +++++++++++++++- rid/lib/nn/model.py | 4 +- rid/make_train.py | 87 ------------- rid/post_enhc.py | 62 --------- rid/post_res.py | 159 ----------------------- rid/{make_res.py => resMD.py} | 216 ++++++++++++++++++++++++++++++-- rid/run_enhc.py | 57 --------- rid/run_res.py | 58 --------- rid/{run_train.py => train.py} | 94 ++++++++++++-- 10 files changed, 404 insertions(+), 443 deletions(-) rename rid/{make_enhc.py => enhcMD.py} (55%) delete mode 100644 rid/make_train.py delete mode 100644 rid/post_enhc.py delete mode 100644 rid/post_res.py rename rid/{make_res.py => resMD.py} (56%) delete mode 100644 rid/run_enhc.py delete mode 100644 rid/run_res.py rename rid/{run_train.py => train.py} (67%) diff --git a/.gitignore b/.gitignore index fb5780d9..11a7a317 100644 --- a/.gitignore +++ b/.gitignore @@ -12,5 +12,3 @@ markdown.py examples tests rid.egg-info - - diff --git a/rid/make_enhc.py b/rid/enhcMD.py similarity index 55% rename from rid/make_enhc.py rename to rid/enhcMD.py index 275a958d..ec81b1a5 100644 --- a/rid/make_enhc.py +++ b/rid/enhcMD.py @@ -5,16 +5,26 @@ from rid.lib.utils import make_iter_name from rid.lib.utils import make_walker_name from rid.lib.utils import checkfile -from rid.lib.utils import log_task +from ridkit.lib.utils import cmd_append_log, set_resource, set_machine, log_task + from rid.lib.gen.gen_mdp import make_grompp from rid.lib.gen.gen_plumed import make_plumed from rid.lib.gen.gen_plumed import conf_enhc_plumed +from ridkit.lib.cal_cv_dim import cal_cv_dim +from ridkit.lib.cmpf import cmpf -enhc_name="00.enhcMD" +from dpdispatcher.submission import Submission, Job, Task, Resources +from dpdispatcher.lazy_local_context import LazyLocalContext +enhc_name="00.enhcMD" enhc_plm="plumed.dat" enhc_bf_plm="plumed.bf.dat" enhc_out_plm="plm.out" +enhc_out_conf="confs/" +enhc_out_angle="angle.rad.out" + +res_name="01.resMD" +res_plm="plumed.res.dat" def adjust_lvl(prev_enhc_path, num_of_cluster_threshhold, jdata): # adaptive trust level @@ -133,3 +143,97 @@ def make_enhc (iter_index, log_task ("set trust l1 and l2: %f %f" % (enhc_trust_lvl_1, enhc_trust_lvl_2)) print("Enhanced sampling has prepared.") + +def post_enhc (iter_index, + json_file, + base_dir="./") : + base_dir = os.path.abspath(base_dir) + "/" + iter_name = make_iter_name (iter_index) + work_path = base_dir + iter_name + "/" + enhc_name + "/" + json_file = os.path.abspath(json_file) + json_file = os.path.abspath(json_file) + fp = open (json_file, 'r') + jdata = json.load (fp) + fp.close() + gmx_split = jdata["gmx_split_traj"] + gmx_split_log = "gmx_split.log" + gmx_split_cmd = cmd_append_log (gmx_split, gmx_split_log) + + all_task = list(filter(lambda x:os.path.isdir(x), glob.glob(work_path + "/[0-9]*[0-9]"))) + all_task.sort() + + cwd = os.getcwd() + numb_walkers = jdata["numb_walkers"] + for ii in range(numb_walkers) : + walker_path = work_path + make_walker_name(ii) + "/" + os.chdir(walker_path) + if os.path.isdir ("confs") : + shutil.rmtree ("confs") + os.makedirs ("confs") + os.chdir(cwd) + + print('rid.py:post_enhc:gmx_split_cmd', gmx_split_cmd) + print('rid.py:post_enhc:work path', work_path) + + machine = set_machine(json_file) + resources = set_resource(json_file, target="post") + all_task_relpath = [os.path.relpath(ii, work_path) for ii in all_task] + gmx_split_task = [ Task(command=gmx_split_cmd, task_work_path=ii, outlog='gmx_split.log', errlog='gmx_split.log') for ii in all_task_relpath ] + gmx_split_submission = Submission(work_base=work_path, resources=resources, batch=machine, task_list=gmx_split_task) + gmx_split_submission.run_submission() + + for ii in range(numb_walkers) : + walker_path = work_path + make_walker_name(ii) + "/" + angles = np.loadtxt (walker_path + enhc_out_plm) + np.savetxt (walker_path + enhc_out_angle, angles[:,1:], fmt="%.6f") + print("Post process of enhanced sampling finished.") + + +def run_enhc (iter_index, + json_file, + base_dir='./') : + json_file = os.path.abspath(json_file) + base_dir = os.path.abspath(base_dir) + "/" + iter_name = make_iter_name (iter_index) + work_path = base_dir + iter_name + "/" + enhc_name + "/" + + fp = open (json_file, 'r') + jdata = json.load (fp) + fp.close() + gmx_prep = jdata["gmx_prep"] + gmx_run = jdata["gmx_run"] + enhc_thread = jdata["enhc_thread"] + gmx_run = gmx_run + (" -nt %d" % enhc_thread) + gmx_prep_log = "gmx_grompp.log" + gmx_run_log = "gmx_mdrun.log" + # assuming at least one walker + graph_files = glob.glob (work_path + (make_walker_name(0)) + "/*.pb") + if len (graph_files) != 0 : + gmx_run = gmx_run + " -plumed " + enhc_plm + else : + gmx_run = gmx_run + " -plumed " + enhc_bf_plm + gmx_prep_cmd = cmd_append_log (gmx_prep, gmx_prep_log) + gmx_run_cmd = cmd_append_log (gmx_run, gmx_run_log) + numb_walkers = jdata["numb_walkers"] + + all_task = list(filter(lambda x:os.path.isdir(x), glob.glob(work_path + "/[0-9]*[0-9]"))) + all_task.sort() + + all_task_basedir = [os.path.relpath(ii, work_path) for ii in all_task] + print('run_enhc:work_path', work_path) + print('run_enhc:gmx_prep_cmd:', gmx_prep_cmd) + print('run_enhc:gmx_run_cmd:', gmx_run_cmd) + print('run_enhc:all_task:', all_task) + print('run_enhc:all_task_basedir:', all_task_basedir) + + machine = set_machine(json_file) + resources = set_resource(json_file, target="enhc") + + gmx_prep_task = [ Task(command=gmx_prep_cmd, task_work_path=ii, outlog='gmx_grompp.log', errlog='gmx_grompp.log') for ii in all_task_basedir ] + gmx_prep_submission = Submission(work_base=work_path, resources=resources, batch=machine, task_list=gmx_prep_task) + + gmx_prep_submission.run_submission() + + gmx_run_task = [ Task(command=gmx_run_cmd, task_work_path=ii, outlog='gmx_mdrun.log', errlog='gmx_mdrun.log') for ii in all_task_basedir ] + gmx_run_submission = Submission(work_base=work_path, resources=resources, batch=machine, task_list=gmx_run_task) + gmx_run_submission.run_submission() diff --git a/rid/lib/nn/model.py b/rid/lib/nn/model.py index 4e78ffff..e70801af 100755 --- a/rid/lib/nn/model.py +++ b/rid/lib/nn/model.py @@ -36,11 +36,11 @@ def prepare(self): if self.use_mix : tr_data_new = np.loadtxt(self.data_path+'data.new.raw') tr_data_new = np.reshape(tr_data_new, [-1, self.cv_dim * 2]) - tr_data_new[:,cv_dim:] *= f_cvt + tr_data_new[:,self.cv_dim:] *= f_cvt self.inputs_train_new = tr_data_new[:,:] tr_data_old = np.loadtxt(self.data_path+'data.old.raw') tr_data_old = np.reshape(tr_data_old, [-1, self.cv_dim * 2]) - tr_data_old[:,cv_dim:] *= f_cvt + tr_data_old[:,self.cv_dim:] *= f_cvt self.inputs_train_old = tr_data_old[:,:] self.train_size_new = self.inputs_train_new.shape[0] self.train_size_old = self.inputs_train_old.shape[0] diff --git a/rid/make_train.py b/rid/make_train.py deleted file mode 100644 index cd3cbd05..00000000 --- a/rid/make_train.py +++ /dev/null @@ -1,87 +0,0 @@ -import os, json, glob, shutil -from rid.lib.utils import make_iter_name, make_walker_name -from rid.lib.utils import create_path -from rid.lib.utils import log_task - -res_name="01.resMD" -train_name="02.train" - - -def collect_data(iter_index, base_dir): - iter_name = make_iter_name (iter_index) - train_path = base_dir + iter_name + "/" + train_name + "/" - data_path = train_path + "data/" - data_file = train_path + "data/data.raw" - data_old_file = train_path + "data/data.old.raw" - data_new_file = train_path + "data/data.new.raw" - cwd = os.getcwd() + "/" - # collect data - log_task ("collect data upto %d" % (iter_index)) - if iter_index == 0 : - ii = 0 - this_raw = base_dir + make_iter_name (ii) + "/" + res_name + "/data.raw" - os.chdir(data_path) - os.symlink (os.path.relpath(this_raw), os.path.basename(data_new_file)) - os.symlink (os.path.basename(data_new_file), os.path.basename(data_file)) - os.chdir (cwd) - open (data_old_file, "w").close() - else : - prev_iter_index = iter_index - 1 - prev_data_file = base_dir + make_iter_name(prev_iter_index) + "/" + train_name + "/data/data.raw" - this_raw = base_dir + make_iter_name (iter_index) + "/" + res_name + "/data.raw" - os.chdir(data_path) - os.symlink (os.path.relpath(prev_data_file), os.path.basename(data_old_file)) - os.symlink (os.path.relpath(this_raw), os.path.basename(data_new_file)) - os.chdir(cwd) - with open(data_file, "wb") as fo : - with open(data_old_file, "rb") as f0, open(data_new_file, "rb") as f1 : - shutil.copyfileobj(f0, fo) - shutil.copyfileobj(f1, fo) - - -def make_train (iter_index, - json_file, - base_dir="./") : - json_file = os.path.abspath(json_file) - fp = open (json_file, 'r') - jdata = json.load (fp) - fp.close() - # template_dir = jdata["template_dir"] - numb_model = jdata["numb_model"] - res_iter = jdata["res_iter"] - - # abs path - base_dir = os.path.abspath(base_dir) + "/" - iter_name = make_iter_name (iter_index) - train_path = base_dir + iter_name + "/" + train_name + "/" - data_path = train_path + "data/" - cwd = os.getcwd() + "/" - create_path (train_path) - os.makedirs(data_path) - collect_data(iter_index, base_dir) - - # create train dirs - log_task ("create train dirs") - for ii in range(numb_model) : - work_path = train_path + ("%03d/" % ii) - old_model_path = work_path + "old_model/" - create_path (work_path) - os.chdir (work_path) - os.symlink ("../data", "./data") - os.chdir (cwd) - if iter_index >= 1 : - prev_iter_index = iter_index - 1 - prev_iter_name = make_iter_name (prev_iter_index) - prev_train_path = base_dir + prev_iter_name + "/" + train_name + "/" - prev_work_path = prev_train_path + ("%03d/" % ii) - prev_model_files = glob.glob (prev_work_path + "model.ckpt.*") - prev_model_files = prev_model_files + [prev_work_path + "checkpoint"] - create_path (old_model_path) - os.chdir(old_model_path) - # why to copy twice. - for ii in prev_model_files : - os.symlink(os.path.relpath(ii), os.path.basename(ii)) - os.chdir(cwd) - for jj in prev_model_files : - shutil.copy (jj, work_path) - print("Training files have prepared.") diff --git a/rid/post_enhc.py b/rid/post_enhc.py deleted file mode 100644 index f990556b..00000000 --- a/rid/post_enhc.py +++ /dev/null @@ -1,62 +0,0 @@ - -import os, json, glob, shutil -import numpy as np -from ridkit.lib.utils import make_iter_name, make_walker_name, cmd_append_log, set_resource, set_machine, log_task - -from ridkit.lib.cal_cv_dim import cal_cv_dim -from ridkit.lib.cmpf import cmpf - -from dpdispatcher.submission import Submission, Job, Task, Resources - -enhc_out_conf="confs/" -enhc_out_angle="angle.rad.out" -enhc_out_plm="plm.out" -enhc_name="00.enhcMD" - -res_name="01.resMD" -res_plm="plumed.res.dat" - - -def post_enhc (iter_index, - json_file, - base_dir="./") : - base_dir = os.path.abspath(base_dir) + "/" - iter_name = make_iter_name (iter_index) - work_path = base_dir + iter_name + "/" + enhc_name + "/" - json_file = os.path.abspath(json_file) - json_file = os.path.abspath(json_file) - fp = open (json_file, 'r') - jdata = json.load (fp) - fp.close() - gmx_split = jdata["gmx_split_traj"] - gmx_split_log = "gmx_split.log" - gmx_split_cmd = cmd_append_log (gmx_split, gmx_split_log) - - all_task = list(filter(lambda x:os.path.isdir(x), glob.glob(work_path + "/[0-9]*[0-9]"))) - all_task.sort() - - cwd = os.getcwd() - numb_walkers = jdata["numb_walkers"] - for ii in range(numb_walkers) : - walker_path = work_path + make_walker_name(ii) + "/" - os.chdir(walker_path) - if os.path.isdir ("confs") : - shutil.rmtree ("confs") - os.makedirs ("confs") - os.chdir(cwd) - - print('rid.py:post_enhc:gmx_split_cmd', gmx_split_cmd) - print('rid.py:post_enhc:work path', work_path) - - machine = set_machine(json_file) - resources = set_resource(json_file, target="post") - all_task_relpath = [os.path.relpath(ii, work_path) for ii in all_task] - gmx_split_task = [ Task(command=gmx_split_cmd, task_work_path=ii, outlog='gmx_split.log', errlog='gmx_split.log') for ii in all_task_relpath ] - gmx_split_submission = Submission(work_base=work_path, resources=resources, batch=machine, task_list=gmx_split_task) - gmx_split_submission.run_submission() - - for ii in range(numb_walkers) : - walker_path = work_path + make_walker_name(ii) + "/" - angles = np.loadtxt (walker_path + enhc_out_plm) - np.savetxt (walker_path + enhc_out_angle, angles[:,1:], fmt="%.6f") - print("Post process of enhanced sampling finished.") \ No newline at end of file diff --git a/rid/post_res.py b/rid/post_res.py deleted file mode 100644 index b8485df7..00000000 --- a/rid/post_res.py +++ /dev/null @@ -1,159 +0,0 @@ - -import os, json, glob, shutil -import numpy as np -from rid.lib.utils import make_iter_name, make_walker_name, cmd_append_log, set_resource, set_machine, log_task - -from rid.lib.cal_cv_dim import cal_cv_dim -from rid.lib.cmpf import cmpf -from rid.lib import LIB_PATH - -from dpdispatcher.submission import Submission, Job, Task, Resources - -enhc_out_conf="confs/" -enhc_out_angle="angle.rad.out" -enhc_out_plm="plm.out" -enhc_name="00.enhcMD" - -res_name="01.resMD" -res_plm="plumed.res.dat" - - -def post_res (iter_index, - json_file, - cv_file, - base_dir="./") : - json_file = os.path.abspath(json_file) - cv_file = os.path.abspath(cv_file) - base_dir = os.path.abspath(base_dir) + "/" - iter_name = make_iter_name (iter_index) - res_path = base_dir + iter_name + "/" + res_name + "/" - cwd = os.getcwd() - - fp = open(json_file, 'r') - jdata = json.load (fp) - fp.close() - - os.chdir(res_path) - all_task = glob.glob("/[0-9]*[0-9]") - all_task = list(filter(lambda x:os.path.isdir(x), glob.glob("[0-9]*[0-9]"))) - if len(all_task) == 0 : - np.savetxt (res_path + 'data.raw', [], fmt = "%.6e") - os.chdir(cwd) - return - all_task.sort() - all_task_reldir = [os.path.relpath(ii, res_path) for ii in all_task] - - centers = [] - force = [] - ndim = 0 - - _conf_file = os.path.abspath(all_task[0] + "/conf.gro") - cv_dim_list = cal_cv_dim (_conf_file, cv_file) - cv_dih_dim = cv_dim_list[0] - - cmpf_cmd = "python3 {}/cmpf.py".format(LIB_PATH) - cmpf_cmd += " -c %d" % cv_dih_dim - cmpf_log = "cmpf.log" - - group_size = int((len(all_task)+1) // 8) - print("rid.post_res.post_res:cmpf_cmd:", cmpf_cmd) - print("rid.post_res.post_res:cmpf_group_size:", group_size) - - target = "cmpf" - cmpf_resources = Resources( - number_node=jdata['{}_number_node'.format(target)], - cpu_per_node=jdata['{}_cpu_per_node'.format(target)], - gpu_per_node=jdata['{}_gpu_per_node'.format(target)], - queue_name=jdata['queue_name'], - group_size=group_size, - if_cuda_multi_devices=jdata['if_cuda_multi_devices']) - machine = set_machine(json_file) - - cmpf_task = [ Task(command=cmpf_cmd, task_work_path="{}".format(ii), outlog=cmpf_log, errlog=cmpf_log) for ii in all_task_reldir ] - cmpf_submission = Submission(work_base=res_path, resources=cmpf_resources, batch=machine, task_list=cmpf_task) - cmpf_submission.run_submission() - print('cmpf done') - - abs_res_path = os.getcwd() - for work_path in all_task: - os.chdir (work_path) - this_centers = np.loadtxt ('centers.out') - centers = np.append (centers, this_centers) - this_force = np.loadtxt ('force.out') - force = np.append (force, this_force) - ndim = this_force.size - assert (ndim == this_centers.size), "center size is diff to force size in " + work_path - os.chdir(abs_res_path) - - os.chdir(cwd) - centers = np.reshape (centers, [-1, ndim]) - force = np.reshape (force, [-1, ndim]) - data = np.concatenate ((centers, force), axis = 1) - np.savetxt (res_path + 'data.raw', data, fmt = "%.6e") - - norm_force = np.linalg.norm (force, axis = 1) - log_task ("min|f| = %e max|f| = %e avg|f| = %e" % - (np.min(norm_force), np.max(norm_force), np.average(norm_force))) - print("min|f| = %e max|f| = %e avg|f| = %e" % (np.min(norm_force), np.max(norm_force), np.average(norm_force))) - print('Saving cmpf finished!') - print("Post process of restrained MD finished.") - print(os.getcwd()) - - -# def post_res_function (iter_index, -# json_file, -# cv_file, -# base_dir="./") : -# json_file = os.path.abspath(json_file) -# cv_file = os.path.abspath(cv_file) -# base_dir = os.path.abspath(base_dir) + "/" -# iter_name = make_iter_name (iter_index) -# res_path = base_dir + iter_name + "/" + res_name + "/" -# cwd = os.getcwd() - -# fp = open(json_file, 'r') -# jdata = json.load (fp) -# fp.close() - -# os.chdir(res_path) -# all_task = glob.glob("/[0-9]*[0-9]") -# all_task = list(filter(lambda x:os.path.isdir(x), glob.glob("[0-9]*[0-9]"))) -# if len(all_task) == 0 : -# np.savetxt (res_path + 'data.raw', [], fmt = "%.6e") -# return -# all_task.sort() - -# cmpf_cmd = "python3 cmpf.py" -# cmpf_log = "cmpf.log" -# cmpf_cmd = cmd_append_log (cmpf_cmd, cmpf_log) - -# centers = [] -# force = [] -# ndim = 0 -# _conf_file = os.path.abspath(all_task[0] + "/conf.gro") -# cv_dim_list = cal_cv_dim (_conf_file, cv_file) -# cv_dih_dim = cv_dim_list[0] - -# for work_path in all_task: -# os.chdir(work_path) -# cmpf(cv_dih_dim, plm_out="plm.res.out", kappa_file='kappa.out', center_file='centers.out', tail=0.90, out_put='force.out') -# this_centers = np.loadtxt ('centers.out') -# centers = np.append (centers, this_centers) -# this_force = np.loadtxt ('force.out') -# force = np.append (force, this_force) -# ndim = this_force.size -# assert (ndim == this_centers.size), "center size is diff to force size in " + work_path -# os.chdir(res_path) -# print('cmpf done') - -# os.chdir(cwd) -# centers = np.reshape (centers, [-1, ndim]) -# force = np.reshape (force, [-1, ndim]) -# data = np.concatenate ((centers, force), axis = 1) -# np.savetxt (res_path + 'data.raw', data, fmt = "%.6e") - -# norm_force = np.linalg.norm (force, axis = 1) -# log_task ("min|f| = %e max|f| = %e avg|f| = %e" % -# (np.min(norm_force), np.max(norm_force), np.average(norm_force))) -# print('Saving cmpf finished!') -# print("Post process of restrained MD finished.") \ No newline at end of file diff --git a/rid/make_res.py b/rid/resMD.py similarity index 56% rename from rid/make_res.py rename to rid/resMD.py index a841fcfe..bbfe6194 100644 --- a/rid/make_res.py +++ b/rid/resMD.py @@ -1,6 +1,7 @@ import os, json, glob, shutil import numpy as np -from rid.lib.utils import create_path, replace, make_iter_name, make_walker_name, checkfile, log_task +from rid.lib.utils import create_path, replace, make_iter_name, make_walker_name, checkfile, log_task, cmd_append_log +from rid.lib.utils import set_resource, set_machine from rid.lib.gen.gen_mdp import make_grompp from rid.lib.gen.gen_plumed import make_res_templ_plumed, conf_res_plumed from rid.lib.gen.gen_shell import gen_res_shell @@ -8,17 +9,25 @@ from rid.lib.cal_cv_dim import cal_cv_dim from rid.lib.cluster_cv import sel_from_cluster +from rid.lib.cmpf import cmpf +from rid.lib import LIB_PATH + +from dpdispatcher.lazy_local_context import LazyLocalContext +from dpdispatcher.submission import Submission, Job, Task, Resources + +res_plm="plumed.res.dat" +res_name="01.resMD" + +enhc_out_conf="confs/" +enhc_out_angle="angle.rad.out" +enhc_out_plm="plm.out" +enhc_name="00.enhcMD" + iter_format = "%06d" walker_format = "%03d" task_format = "%02d" shell_clustering = False -enhc_name="00.enhcMD" -enhc_out_angle="angle.rad.out" -enhc_out_conf="confs/" -res_name="01.resMD" -res_plm="plumed.res.dat" - def make_sel_list(nconf, sel_idx): sel_list="" for ii in range (nconf) : @@ -216,3 +225,196 @@ def make_res (iter_index, make_conf(nconf, res_path, walker_idx, walker_path, sel_idx, jdata, mol_path, conf_start=0, conf_every=1) make_res_plumed(nconf, jdata, res_path, walker_idx, sel_idx, res_angles, _conf_file, cv_file, conf_start=0, conf_every=1) print("Restrained MD has prepared.") + + + +def run_res (iter_index, + json_file, + base_dir="./") : + json_file = os.path.abspath(json_file) + fp = open (json_file, 'r') + jdata = json.load (fp) + fp.close() + gmx_prep = jdata["gmx_prep"] + gmx_run = jdata["gmx_run"] + res_thread = jdata["res_thread"] + gmx_run = gmx_run + (" -nt %d" % res_thread) + gmx_run = gmx_run + " -plumed " + res_plm + # gmx_cont_run = gmx_run + " -cpi state.cpt" + gmx_prep_log = "gmx_grompp.log" + gmx_run_log = "gmx_mdrun.log" + gmx_prep_cmd = cmd_append_log (gmx_prep, gmx_prep_log) + gmx_run_cmd = cmd_append_log (gmx_run, gmx_run_log) + # gmx_cont_run_cmd = cmd_append_log (gmx_cont_run, gmx_run_log) + + base_dir = os.path.abspath(base_dir) + "/" + iter_name = make_iter_name (iter_index) + res_path = base_dir + iter_name + "/" + res_name + "/" + + if not os.path.isdir (res_path) : + raise RuntimeError ("do not see any restrained simulation (%s)." % res_path) + + all_task = list(filter(lambda x:os.path.isdir(x), glob.glob(res_path + "/[0-9]*[0-9]"))) + print('run_res:all_task_propose:', all_task) + print('run_res:gmx_prep_cmd:', gmx_prep_cmd) + print('run_res:gmx_run_cmd:', gmx_run_cmd) + # print('run_res:gmx_cont_run_cmd:', gmx_cont_run_cmd) + + if len(all_task) == 0: + return None + all_task.sort() + all_task_basedir = [os.path.relpath(ii, res_path) for ii in all_task] + + res_resources = set_resource(json_file, target="res") + machine = set_machine(json_file) + + gmx_prep_task = [ Task(command=gmx_prep_cmd, task_work_path=ii, outlog='gmx_grompp.log', errlog='gmx_grompp.log') for ii in all_task_basedir ] + gmx_prep_submission = Submission(work_base=res_path, resources=res_resources, batch=machine, task_list=gmx_prep_task) + gmx_prep_submission.run_submission() + + gmx_run_task = [ Task(command=gmx_run_cmd, task_work_path=ii, outlog='gmx_mdrun.log', errlog='gmx_mdrun.log') for ii in all_task_basedir ] + gmx_run_submission = Submission(work_base=res_path, resources=res_resources, batch=machine, task_list=gmx_run_task) + gmx_run_submission.run_submission() + + + + +def post_res (iter_index, + json_file, + cv_file, + base_dir="./") : + json_file = os.path.abspath(json_file) + cv_file = os.path.abspath(cv_file) + base_dir = os.path.abspath(base_dir) + "/" + iter_name = make_iter_name (iter_index) + res_path = base_dir + iter_name + "/" + res_name + "/" + cwd = os.getcwd() + + fp = open(json_file, 'r') + jdata = json.load (fp) + fp.close() + + os.chdir(res_path) + all_task = glob.glob("/[0-9]*[0-9]") + all_task = list(filter(lambda x:os.path.isdir(x), glob.glob("[0-9]*[0-9]"))) + if len(all_task) == 0 : + np.savetxt (res_path + 'data.raw', [], fmt = "%.6e") + os.chdir(cwd) + return + all_task.sort() + all_task_reldir = [os.path.relpath(ii, res_path) for ii in all_task] + + centers = [] + force = [] + ndim = 0 + + _conf_file = os.path.abspath(all_task[0] + "/conf.gro") + cv_dim_list = cal_cv_dim (_conf_file, cv_file) + cv_dih_dim = cv_dim_list[0] + + cmpf_cmd = "python3 {}/cmpf.py".format(LIB_PATH) + cmpf_cmd += " -c %d" % cv_dih_dim + cmpf_log = "cmpf.log" + + group_size = int((len(all_task)+1) // 8) + print("rid.post_res.post_res:cmpf_cmd:", cmpf_cmd) + print("rid.post_res.post_res:cmpf_group_size:", group_size) + + target = "cmpf" + cmpf_resources = Resources( + number_node=jdata['{}_number_node'.format(target)], + cpu_per_node=jdata['{}_cpu_per_node'.format(target)], + gpu_per_node=jdata['{}_gpu_per_node'.format(target)], + queue_name=jdata['queue_name'], + group_size=group_size, + if_cuda_multi_devices=jdata['if_cuda_multi_devices']) + machine = set_machine(json_file) + + cmpf_task = [ Task(command=cmpf_cmd, task_work_path="{}".format(ii), outlog=cmpf_log, errlog=cmpf_log) for ii in all_task_reldir ] + cmpf_submission = Submission(work_base=res_path, resources=cmpf_resources, batch=machine, task_list=cmpf_task) + cmpf_submission.run_submission() + print('cmpf done') + + abs_res_path = os.getcwd() + for work_path in all_task: + os.chdir (work_path) + this_centers = np.loadtxt ('centers.out') + centers = np.append (centers, this_centers) + this_force = np.loadtxt ('force.out') + force = np.append (force, this_force) + ndim = this_force.size + assert (ndim == this_centers.size), "center size is diff to force size in " + work_path + os.chdir(abs_res_path) + + os.chdir(cwd) + centers = np.reshape (centers, [-1, ndim]) + force = np.reshape (force, [-1, ndim]) + data = np.concatenate ((centers, force), axis = 1) + np.savetxt (res_path + 'data.raw', data, fmt = "%.6e") + + norm_force = np.linalg.norm (force, axis = 1) + log_task ("min|f| = %e max|f| = %e avg|f| = %e" % + (np.min(norm_force), np.max(norm_force), np.average(norm_force))) + print("min|f| = %e max|f| = %e avg|f| = %e" % (np.min(norm_force), np.max(norm_force), np.average(norm_force))) + print('Saving cmpf finished!') + print("Post process of restrained MD finished.") + print(os.getcwd()) + + +# def post_res_function (iter_index, +# json_file, +# cv_file, +# base_dir="./") : +# json_file = os.path.abspath(json_file) +# cv_file = os.path.abspath(cv_file) +# base_dir = os.path.abspath(base_dir) + "/" +# iter_name = make_iter_name (iter_index) +# res_path = base_dir + iter_name + "/" + res_name + "/" +# cwd = os.getcwd() + +# fp = open(json_file, 'r') +# jdata = json.load (fp) +# fp.close() + +# os.chdir(res_path) +# all_task = glob.glob("/[0-9]*[0-9]") +# all_task = list(filter(lambda x:os.path.isdir(x), glob.glob("[0-9]*[0-9]"))) +# if len(all_task) == 0 : +# np.savetxt (res_path + 'data.raw', [], fmt = "%.6e") +# return +# all_task.sort() + +# cmpf_cmd = "python3 cmpf.py" +# cmpf_log = "cmpf.log" +# cmpf_cmd = cmd_append_log (cmpf_cmd, cmpf_log) + +# centers = [] +# force = [] +# ndim = 0 +# _conf_file = os.path.abspath(all_task[0] + "/conf.gro") +# cv_dim_list = cal_cv_dim (_conf_file, cv_file) +# cv_dih_dim = cv_dim_list[0] + +# for work_path in all_task: +# os.chdir(work_path) +# cmpf(cv_dih_dim, plm_out="plm.res.out", kappa_file='kappa.out', center_file='centers.out', tail=0.90, out_put='force.out') +# this_centers = np.loadtxt ('centers.out') +# centers = np.append (centers, this_centers) +# this_force = np.loadtxt ('force.out') +# force = np.append (force, this_force) +# ndim = this_force.size +# assert (ndim == this_centers.size), "center size is diff to force size in " + work_path +# os.chdir(res_path) +# print('cmpf done') + +# os.chdir(cwd) +# centers = np.reshape (centers, [-1, ndim]) +# force = np.reshape (force, [-1, ndim]) +# data = np.concatenate ((centers, force), axis = 1) +# np.savetxt (res_path + 'data.raw', data, fmt = "%.6e") + +# norm_force = np.linalg.norm (force, axis = 1) +# log_task ("min|f| = %e max|f| = %e avg|f| = %e" % +# (np.min(norm_force), np.max(norm_force), np.average(norm_force))) +# print('Saving cmpf finished!') +# print("Post process of restrained MD finished.") \ No newline at end of file diff --git a/rid/run_enhc.py b/rid/run_enhc.py deleted file mode 100644 index 926433c0..00000000 --- a/rid/run_enhc.py +++ /dev/null @@ -1,57 +0,0 @@ -import json, os, glob -from dpdispatcher.lazy_local_context import LazyLocalContext -from dpdispatcher.submission import Submission, Job, Task, Resources -from ridkit.lib.utils import make_iter_name, make_walker_name, cmd_append_log, set_resource, set_machine - -enhc_name="00.enhcMD" -enhc_plm="plumed.dat" -enhc_bf_plm="plumed.bf.dat" - -def run_enhc (iter_index, - json_file, - base_dir='./') : - json_file = os.path.abspath(json_file) - base_dir = os.path.abspath(base_dir) + "/" - iter_name = make_iter_name (iter_index) - work_path = base_dir + iter_name + "/" + enhc_name + "/" - - fp = open (json_file, 'r') - jdata = json.load (fp) - fp.close() - gmx_prep = jdata["gmx_prep"] - gmx_run = jdata["gmx_run"] - enhc_thread = jdata["enhc_thread"] - gmx_run = gmx_run + (" -nt %d" % enhc_thread) - gmx_prep_log = "gmx_grompp.log" - gmx_run_log = "gmx_mdrun.log" - # assuming at least one walker - graph_files = glob.glob (work_path + (make_walker_name(0)) + "/*.pb") - if len (graph_files) != 0 : - gmx_run = gmx_run + " -plumed " + enhc_plm - else : - gmx_run = gmx_run + " -plumed " + enhc_bf_plm - gmx_prep_cmd = cmd_append_log (gmx_prep, gmx_prep_log) - gmx_run_cmd = cmd_append_log (gmx_run, gmx_run_log) - numb_walkers = jdata["numb_walkers"] - - all_task = list(filter(lambda x:os.path.isdir(x), glob.glob(work_path + "/[0-9]*[0-9]"))) - all_task.sort() - - all_task_basedir = [os.path.relpath(ii, work_path) for ii in all_task] - print('run_enhc:work_path', work_path) - print('run_enhc:gmx_prep_cmd:', gmx_prep_cmd) - print('run_enhc:gmx_run_cmd:', gmx_run_cmd) - print('run_enhc:all_task:', all_task) - print('run_enhc:all_task_basedir:', all_task_basedir) - - machine = set_machine(json_file) - resources = set_resource(json_file, target="enhc") - - gmx_prep_task = [ Task(command=gmx_prep_cmd, task_work_path=ii, outlog='gmx_grompp.log', errlog='gmx_grompp.log') for ii in all_task_basedir ] - gmx_prep_submission = Submission(work_base=work_path, resources=resources, batch=machine, task_list=gmx_prep_task) - - gmx_prep_submission.run_submission() - - gmx_run_task = [ Task(command=gmx_run_cmd, task_work_path=ii, outlog='gmx_mdrun.log', errlog='gmx_mdrun.log') for ii in all_task_basedir ] - gmx_run_submission = Submission(work_base=work_path, resources=resources, batch=machine, task_list=gmx_run_task) - gmx_run_submission.run_submission() diff --git a/rid/run_res.py b/rid/run_res.py deleted file mode 100644 index 7b5c1ff4..00000000 --- a/rid/run_res.py +++ /dev/null @@ -1,58 +0,0 @@ -import os, json, glob -from dpdispatcher.lazy_local_context import LazyLocalContext -from dpdispatcher.submission import Submission, Job, Task, Resources - -from rid.lib.utils import make_iter_name, make_walker_name, cmd_append_log, set_resource, set_machine -from rid.lib.cal_cv_dim import cal_cv_dim - -res_plm="plumed.res.dat" -res_name="01.resMD" - -def run_res (iter_index, - json_file, - base_dir="./") : - json_file = os.path.abspath(json_file) - fp = open (json_file, 'r') - jdata = json.load (fp) - fp.close() - gmx_prep = jdata["gmx_prep"] - gmx_run = jdata["gmx_run"] - res_thread = jdata["res_thread"] - gmx_run = gmx_run + (" -nt %d" % res_thread) - gmx_run = gmx_run + " -plumed " + res_plm - # gmx_cont_run = gmx_run + " -cpi state.cpt" - gmx_prep_log = "gmx_grompp.log" - gmx_run_log = "gmx_mdrun.log" - gmx_prep_cmd = cmd_append_log (gmx_prep, gmx_prep_log) - gmx_run_cmd = cmd_append_log (gmx_run, gmx_run_log) - # gmx_cont_run_cmd = cmd_append_log (gmx_cont_run, gmx_run_log) - - base_dir = os.path.abspath(base_dir) + "/" - iter_name = make_iter_name (iter_index) - res_path = base_dir + iter_name + "/" + res_name + "/" - - if not os.path.isdir (res_path) : - raise RuntimeError ("do not see any restrained simulation (%s)." % res_path) - - all_task = list(filter(lambda x:os.path.isdir(x), glob.glob(res_path + "/[0-9]*[0-9]"))) - print('run_res:all_task_propose:', all_task) - print('run_res:gmx_prep_cmd:', gmx_prep_cmd) - print('run_res:gmx_run_cmd:', gmx_run_cmd) - # print('run_res:gmx_cont_run_cmd:', gmx_cont_run_cmd) - - if len(all_task) == 0: - return None - all_task.sort() - all_task_basedir = [os.path.relpath(ii, res_path) for ii in all_task] - - res_resources = set_resource(json_file, target="res") - machine = set_machine(json_file) - - gmx_prep_task = [ Task(command=gmx_prep_cmd, task_work_path=ii, outlog='gmx_grompp.log', errlog='gmx_grompp.log') for ii in all_task_basedir ] - gmx_prep_submission = Submission(work_base=res_path, resources=res_resources, batch=machine, task_list=gmx_prep_task) - gmx_prep_submission.run_submission() - - gmx_run_task = [ Task(command=gmx_run_cmd, task_work_path=ii, outlog='gmx_mdrun.log', errlog='gmx_mdrun.log') for ii in all_task_basedir ] - gmx_run_submission = Submission(work_base=res_path, resources=res_resources, batch=machine, task_list=gmx_run_task) - gmx_run_submission.run_submission() - diff --git a/rid/run_train.py b/rid/train.py similarity index 67% rename from rid/run_train.py rename to rid/train.py index 5f7e39df..61afddb4 100644 --- a/rid/run_train.py +++ b/rid/train.py @@ -1,18 +1,98 @@ - -import os, json, glob -from dpdispatcher.lazy_local_context import LazyLocalContext -from dpdispatcher.submission import Submission, Job, Task - +import os, json, glob, shutil +from rid.lib.utils import create_path +from rid.lib.utils import log_task from rid.lib.utils import make_iter_name, make_walker_name, cmd_append_log, set_resource, set_machine from rid.lib.cal_cv_dim import cal_cv_dim -# from rid.lib.nn.train import train -# from rid.lib.nn.freeze import freeze_graph from rid.lib.nn import NN_PATH +from dpdispatcher.lazy_local_context import LazyLocalContext +from dpdispatcher.submission import Submission, Job, Task + enhc_name="00.enhcMD" +res_name="01.resMD" train_name="02.train" +def collect_data(iter_index, base_dir): + iter_name = make_iter_name (iter_index) + train_path = base_dir + iter_name + "/" + train_name + "/" + data_path = train_path + "data/" + data_file = train_path + "data/data.raw" + data_old_file = train_path + "data/data.old.raw" + data_new_file = train_path + "data/data.new.raw" + cwd = os.getcwd() + "/" + # collect data + log_task ("collect data upto %d" % (iter_index)) + if iter_index == 0 : + ii = 0 + this_raw = base_dir + make_iter_name (ii) + "/" + res_name + "/data.raw" + os.chdir(data_path) + os.symlink (os.path.relpath(this_raw), os.path.basename(data_new_file)) + os.symlink (os.path.basename(data_new_file), os.path.basename(data_file)) + os.chdir (cwd) + open (data_old_file, "w").close() + else : + prev_iter_index = iter_index - 1 + prev_data_file = base_dir + make_iter_name(prev_iter_index) + "/" + train_name + "/data/data.raw" + this_raw = base_dir + make_iter_name (iter_index) + "/" + res_name + "/data.raw" + os.chdir(data_path) + os.symlink (os.path.relpath(prev_data_file), os.path.basename(data_old_file)) + os.symlink (os.path.relpath(this_raw), os.path.basename(data_new_file)) + os.chdir(cwd) + with open(data_file, "wb") as fo : + with open(data_old_file, "rb") as f0, open(data_new_file, "rb") as f1 : + shutil.copyfileobj(f0, fo) + shutil.copyfileobj(f1, fo) + + +def make_train (iter_index, + json_file, + base_dir="./") : + json_file = os.path.abspath(json_file) + fp = open (json_file, 'r') + jdata = json.load (fp) + fp.close() + # template_dir = jdata["template_dir"] + numb_model = jdata["numb_model"] + res_iter = jdata["res_iter"] + + # abs path + base_dir = os.path.abspath(base_dir) + "/" + iter_name = make_iter_name (iter_index) + train_path = base_dir + iter_name + "/" + train_name + "/" + data_path = train_path + "data/" + cwd = os.getcwd() + "/" + create_path (train_path) + os.makedirs(data_path) + collect_data(iter_index, base_dir) + + # create train dirs + log_task ("create train dirs") + for ii in range(numb_model) : + work_path = train_path + ("%03d/" % ii) + old_model_path = work_path + "old_model/" + create_path (work_path) + os.chdir (work_path) + os.symlink ("../data", "./data") + os.chdir (cwd) + if iter_index >= 1 : + prev_iter_index = iter_index - 1 + prev_iter_name = make_iter_name (prev_iter_index) + prev_train_path = base_dir + prev_iter_name + "/" + train_name + "/" + prev_work_path = prev_train_path + ("%03d/" % ii) + prev_model_files = glob.glob (prev_work_path + "model.ckpt.*") + prev_model_files = prev_model_files + [prev_work_path + "checkpoint"] + create_path (old_model_path) + os.chdir(old_model_path) + # why to copy twice. + for ii in prev_model_files : + os.symlink(os.path.relpath(ii), os.path.basename(ii)) + os.chdir(cwd) + for jj in prev_model_files : + shutil.copy (jj, work_path) + print("Training files have prepared.") + + def check_new_data(iter_index, train_path, base_path): # check if new data is empty new_data_file = os.path.join(train_path, 'data/data.new.raw') From 974971eb9909b43c83da41b2aa1de5d39fdc2da5 Mon Sep 17 00:00:00 2001 From: Dead-fisher <1800011721@pku.edu.cn> Date: Mon, 24 May 2021 16:44:46 +0800 Subject: [PATCH 11/93] add machine.json --- rid/enhcMD.py | 16 +++++++------ rid/lib/utils.py | 11 +++------ rid/machine.json | 7 ------ rid/resMD.py | 24 +++++++------------ rid/template/machine.json | 49 +++++++++++++++++++++++++++++++++++++++ rid/template/rid.json | 38 ------------------------------ rid/train.py | 5 ++-- 7 files changed, 72 insertions(+), 78 deletions(-) delete mode 100644 rid/machine.json create mode 100644 rid/template/machine.json diff --git a/rid/enhcMD.py b/rid/enhcMD.py index ec81b1a5..53500fc4 100644 --- a/rid/enhcMD.py +++ b/rid/enhcMD.py @@ -5,13 +5,13 @@ from rid.lib.utils import make_iter_name from rid.lib.utils import make_walker_name from rid.lib.utils import checkfile -from ridkit.lib.utils import cmd_append_log, set_resource, set_machine, log_task +from rid.lib.utils import cmd_append_log, set_resource, set_machine, log_task from rid.lib.gen.gen_mdp import make_grompp from rid.lib.gen.gen_plumed import make_plumed from rid.lib.gen.gen_plumed import conf_enhc_plumed -from ridkit.lib.cal_cv_dim import cal_cv_dim -from ridkit.lib.cmpf import cmpf +from rid.lib.cal_cv_dim import cal_cv_dim +from rid.lib.cmpf import cmpf from dpdispatcher.submission import Submission, Job, Task, Resources from dpdispatcher.lazy_local_context import LazyLocalContext @@ -146,6 +146,7 @@ def make_enhc (iter_index, def post_enhc (iter_index, json_file, + machine_json, base_dir="./") : base_dir = os.path.abspath(base_dir) + "/" iter_name = make_iter_name (iter_index) @@ -175,8 +176,8 @@ def post_enhc (iter_index, print('rid.py:post_enhc:gmx_split_cmd', gmx_split_cmd) print('rid.py:post_enhc:work path', work_path) - machine = set_machine(json_file) - resources = set_resource(json_file, target="post") + machine = set_machine(machine_json) + resources = set_resource(machine_json, target="post_enhc") all_task_relpath = [os.path.relpath(ii, work_path) for ii in all_task] gmx_split_task = [ Task(command=gmx_split_cmd, task_work_path=ii, outlog='gmx_split.log', errlog='gmx_split.log') for ii in all_task_relpath ] gmx_split_submission = Submission(work_base=work_path, resources=resources, batch=machine, task_list=gmx_split_task) @@ -191,6 +192,7 @@ def post_enhc (iter_index, def run_enhc (iter_index, json_file, + machine_json, base_dir='./') : json_file = os.path.abspath(json_file) base_dir = os.path.abspath(base_dir) + "/" @@ -226,8 +228,8 @@ def run_enhc (iter_index, print('run_enhc:all_task:', all_task) print('run_enhc:all_task_basedir:', all_task_basedir) - machine = set_machine(json_file) - resources = set_resource(json_file, target="enhc") + machine = set_machine(machine_json) + resources = set_resource(machine_json, target="enhcMD") gmx_prep_task = [ Task(command=gmx_prep_cmd, task_work_path=ii, outlog='gmx_grompp.log', errlog='gmx_grompp.log') for ii in all_task_basedir ] gmx_prep_submission = Submission(work_base=work_path, resources=resources, batch=machine, task_list=gmx_prep_task) diff --git a/rid/lib/utils.py b/rid/lib/utils.py index 500326ff..719d76f5 100644 --- a/rid/lib/utils.py +++ b/rid/lib/utils.py @@ -80,17 +80,12 @@ def cmd_append_log (cmd, ret = ret + " 2> " + log_file return ret -def set_resource(json_file, target='enhc'): +def set_resource(json_file, target='enhcMD'): fp = open (json_file, 'r') jdata = json.load (fp) fp.close() - return Resources( - number_node=jdata['{}_number_node'.format(target)], - cpu_per_node=jdata['{}_cpu_per_node'.format(target)], - gpu_per_node=jdata['{}_gpu_per_node'.format(target)], - queue_name=jdata['queue_name'], - group_size=jdata['{}_group_size'.format(target)], - if_cuda_multi_devices=jdata['if_cuda_multi_devices']) + args_dir = jdata[target] + return Resources(**args_dir, queue_name=jdata['queue_name'], if_cuda_multi_devices=jdata['if_cuda_multi_devices']) def set_machine(json_file): fp = open (json_file, 'r') diff --git a/rid/machine.json b/rid/machine.json deleted file mode 100644 index 67b3d8f4..00000000 --- a/rid/machine.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "_comment": "Gromacs settings", - "machine_type": "local", - "virtual_cores": true, - "gmxrc": "/home/wanghan/local/gromacs/5.1.4-plumed-fe/bin/GMXRC", - "_comment": "That's all" -} diff --git a/rid/resMD.py b/rid/resMD.py index bbfe6194..09ae1c21 100644 --- a/rid/resMD.py +++ b/rid/resMD.py @@ -230,6 +230,7 @@ def make_res (iter_index, def run_res (iter_index, json_file, + machine_json, base_dir="./") : json_file = os.path.abspath(json_file) fp = open (json_file, 'r') @@ -265,8 +266,8 @@ def run_res (iter_index, all_task.sort() all_task_basedir = [os.path.relpath(ii, res_path) for ii in all_task] - res_resources = set_resource(json_file, target="res") - machine = set_machine(json_file) + res_resources = set_resource(machine_json, target="resMD") + machine = set_machine(machine_json) gmx_prep_task = [ Task(command=gmx_prep_cmd, task_work_path=ii, outlog='gmx_grompp.log', errlog='gmx_grompp.log') for ii in all_task_basedir ] gmx_prep_submission = Submission(work_base=res_path, resources=res_resources, batch=machine, task_list=gmx_prep_task) @@ -277,13 +278,13 @@ def run_res (iter_index, gmx_run_submission.run_submission() - - def post_res (iter_index, json_file, + machine_json, cv_file, base_dir="./") : json_file = os.path.abspath(json_file) + machine_json = os.path.abspath(machine_json) cv_file = os.path.abspath(cv_file) base_dir = os.path.abspath(base_dir) + "/" iter_name = make_iter_name (iter_index) @@ -316,19 +317,10 @@ def post_res (iter_index, cmpf_cmd += " -c %d" % cv_dih_dim cmpf_log = "cmpf.log" - group_size = int((len(all_task)+1) // 8) print("rid.post_res.post_res:cmpf_cmd:", cmpf_cmd) - print("rid.post_res.post_res:cmpf_group_size:", group_size) - - target = "cmpf" - cmpf_resources = Resources( - number_node=jdata['{}_number_node'.format(target)], - cpu_per_node=jdata['{}_cpu_per_node'.format(target)], - gpu_per_node=jdata['{}_gpu_per_node'.format(target)], - queue_name=jdata['queue_name'], - group_size=group_size, - if_cuda_multi_devices=jdata['if_cuda_multi_devices']) - machine = set_machine(json_file) + + cmpf_resources = set_resource(machine_json, target="cmpf") + machine = set_machine(machine_json) cmpf_task = [ Task(command=cmpf_cmd, task_work_path="{}".format(ii), outlog=cmpf_log, errlog=cmpf_log) for ii in all_task_reldir ] cmpf_submission = Submission(work_base=res_path, resources=cmpf_resources, batch=machine, task_list=cmpf_task) diff --git a/rid/template/machine.json b/rid/template/machine.json new file mode 100644 index 00000000..f268ee1d --- /dev/null +++ b/rid/template/machine.json @@ -0,0 +1,49 @@ +{ + "_comment": "system resources", + "machine_type": "Slurm", + "queue_name": "GPU_2080Ti", + "cleanup": true, + "enhc_thread": 8, + "res_thread": 8, + "train_thread": 8, + + "enhcMD": { + "number_node": 1, + "cpu_per_node": 8, + "gpu_per_node": 1, + "group_size": 1 + }, + + "post_enhc": { + "number_node": 1, + "cpu_per_node": 4, + "gpu_per_node": 0, + "group_size": 1 + }, + + "resMD": { + "number_node": 1, + "cpu_per_node": 8, + "gpu_per_node": 1, + "group_size": 10 + }, + + "cmpf": { + "number_node": 1, + "cpu_per_node": 2, + "gpu_per_node": 0, + "group_size": 1000 + }, + + "train": { + "number_node": 1, + "cpu_per_node": 8, + "gpu_per_node": 1, + "group_size": 1 + }, + + "if_cuda_multi_devices": false, + "export_sources": [ + "PATH=/home/dongdong/gromacs-dp-rid/bin:$PATH" + ] +} \ No newline at end of file diff --git a/rid/template/rid.json b/rid/template/rid.json index ae1cbe78..7adf5e13 100644 --- a/rid/template/rid.json +++ b/rid/template/rid.json @@ -56,45 +56,7 @@ "res_olddata_ratio": 7, "res_decay_steps": 120, "res_decay_rate": 0.96, - - - "_comment": "system resources", - "machine_type": "Slurm", - "queue_name": "GPU_2080Ti", - "cleanup": true, - "enhc_thread": 8, - "res_thread": 8, - "train_thread": 8, - - "enhc_number_node": 1, - "enhc_cpu_per_node": 8, - "enhc_gpu_per_node": 1, - "enhc_group_size": 1, - - "post_if_local": true, - "post_number_node": 1, - "post_cpu_per_node": 4, - "post_gpu_per_node": 0, - "post_group_size": 1, - "res_number_node": 1, - "res_cpu_per_node": 8, - "res_gpu_per_node": 1, - "res_group_size": 10, - - "cmpf_number_node": 1, - "cmpf_cpu_per_node": 2, - "cmpf_gpu_per_node": 0, - - "train_number_node": 1, - "train_cpu_per_node": 8, - "train_gpu_per_node": 1, - "train_group_size": 1, - - "if_cuda_multi_devices": false, - "export_sources": [ - "PATH=/home/dongdong/gromacs-dp-rid/bin:$PATH" - ], "_comment": "That's all" } diff --git a/rid/train.py b/rid/train.py index 61afddb4..4463c29d 100644 --- a/rid/train.py +++ b/rid/train.py @@ -110,6 +110,7 @@ def check_new_data(iter_index, train_path, base_path): def run_train (iter_index, json_file, + machine_json, cv_file, base_dir="./") : json_file = os.path.abspath(json_file) @@ -178,8 +179,8 @@ def run_train (iter_index, # lazy_local_context = LazyLocalContext(local_root='./', work_profile=None) # pbs = PBS(context=lazy_local_context) # slurm = Slurm(context=lazy_local_context) - resources = set_resource(json_file, target="train") - machine = set_machine(json_file) + resources = set_resource(machine_json, target="train") + machine = set_machine(machine_json) train_task = [ Task(command=train_cmd, task_work_path=ii, outlog='train.log', errlog='train.log') for ii in task_dirs ] train_submission = Submission(work_base=train_path, resources=resources, batch=machine, task_list=train_task) From ac884841e58151d8c91e2215923bbd1a2692f3cf Mon Sep 17 00:00:00 2001 From: Dead-fisher <1800011721@pku.edu.cn> Date: Mon, 24 May 2021 17:18:56 +0800 Subject: [PATCH 12/93] examples --- README.md | 30 +- examples/cv.json | 15 + examples/machine.json | 46 ++ examples/main.py | 96 +++ examples/mol/conf.gro | 1174 +++++++++++++++++++++++++++++++++++++ examples/mol/conf2.gro | 1174 +++++++++++++++++++++++++++++++++++++ examples/mol/grompp.mdp | 171 ++++++ examples/mol/topol.top | 238 ++++++++ examples/rid.json | 66 +++ rid/template/machine.json | 3 - rid/template/rid.json | 23 +- 11 files changed, 2999 insertions(+), 37 deletions(-) create mode 100644 examples/cv.json create mode 100644 examples/machine.json create mode 100644 examples/main.py create mode 100644 examples/mol/conf.gro create mode 100644 examples/mol/conf2.gro create mode 100644 examples/mol/grompp.mdp create mode 100644 examples/mol/topol.top create mode 100644 examples/rid.json diff --git a/README.md b/README.md index 503fb4fe..fd3e9536 100644 --- a/README.md +++ b/README.md @@ -17,20 +17,20 @@ Now you have all dependence of RiD (Gromacs, Tensorflow and a conda environment) cd ritkit-master python setup.py install ~~~ -Open python, try `import ridkit`. +Open python, try `import rid`. Install successfully if you get no error. ## Quick Start -We offer a simple but complete example in `ridkit/examples` +We offer a simple but complete example in `rid-kit/examples` Try: ``` cd examples -python test.py +python main.py rid.json -c cv.json -s machine.json -i ./mol -o ./test_examples ``` -To begin with, you should offer a rid configeration file(rid.json), a CV file(phipsi_selected.json) and a dictory(mol/) containing initial conformation files in detail, and the number of conformation files should be equal to the number of walkers for parallel. +To begin with, you should offer a rid parameters file(rid.json), a CV file(cv.json), a machine configuration(machine.json) and a dictory(mol/) containing initial conformation files in detail, and the number of conformation files should be equal to the number of walkers for parallel. All these files are presented in `examples` dictory where the users can adjust the parameter as their will. @@ -121,6 +121,8 @@ Two necessary json files are required to get start a RiD procedure. **Setting for training and neuro network** +| Parameters | Type | Description | Default/Example | +| :----: | :----: | :----: | :----: | | numb_model | int | number of nn models | 4 | | neurons | list&int | number of nodes for each layer | [256, 128, 64, 32] | | resnet | bool | whether to use Resnet | True | @@ -138,23 +140,3 @@ Two necessary json files are required to get start a RiD procedure. **Settings for job submission** -| machine_type | str | Type of job management system | Slurm | -| queue_name | str | name of quene | GPU_2080Ti | -| cleanup | bool | whether clean unnecessary files | True | -| enhc_thread | int | number of threads of biased MD | 8 | -| res_thread | int | number of threads of restrained MD | 8 | -| train_thread | int | number of threads for training | 8 | -| enhc_number_node | int | number of nodes for job submission of biased MD | 1 | -| enhc_cpu_per_node | int | number of CPU for biased MD | 8 | -| enhc_gpu_per_node | int | number of GPU for biased MD | 1 | -| enhc_group_size | int | number of tasks in each submission | 1 | -| post_number_node | int | number of nodes for job submission of postprocess | 1 | -| post_cpu_per_node | int | number of CPU for postprocess | 4 | -| post_gpu_per_node | int | number of GPU for postprocess | 0 | -| post_group_size | int | number of tasks in each submission | 1 | -| res_number_node | int | number of nodes for job submission of restrained MD | 1 | -| res_cpu_per_node | int | number of CPU for restrained MD | 8 | -| res_gpu_per_node | int | number of GPU for restrained MD | 1 | -| res_group_size | int | number of tasks in each submission | 10 | -| if_cuda_multi_devices | bool | * | False | -| export_sources | list&str | * | ['PATH=(RiD PATH)/bin:$PATH'] | diff --git a/examples/cv.json b/examples/cv.json new file mode 100644 index 00000000..d6ed0861 --- /dev/null +++ b/examples/cv.json @@ -0,0 +1,15 @@ +{ + "_comment": " dihedral angles: phi, psi ", + "dih_angles" : [ [ {"name" : ["C"], "resid_shift" : -1}, + {"name" : ["N"], "resid_shift" : 0}, + {"name" : ["CA"], "resid_shift" : 0}, + {"name" : ["C"], "resid_shift" : 0} ], + [ {"name" : ["N"], "resid_shift" : 0}, + {"name" : ["CA"], "resid_shift" : 0}, + {"name" : ["C"], "resid_shift" : 0}, + {"name" : ["N"], "resid_shift" : 1} ] + ], + "selected_index": [0, 1, 2], + "alpha_idx_fmt": "%03d", + "angle_idx_fmt": "%02d" +} diff --git a/examples/machine.json b/examples/machine.json new file mode 100644 index 00000000..488dd440 --- /dev/null +++ b/examples/machine.json @@ -0,0 +1,46 @@ +{ + "_comment": "system resources", + "machine_type": "Slurm", + "queue_name": "GPU_2080Ti", + "cleanup": true, + + "enhcMD": { + "number_node": 1, + "cpu_per_node": 8, + "gpu_per_node": 1, + "group_size": 1 + }, + + "post_enhc": { + "number_node": 1, + "cpu_per_node": 4, + "gpu_per_node": 0, + "group_size": 1 + }, + + "resMD": { + "number_node": 1, + "cpu_per_node": 8, + "gpu_per_node": 1, + "group_size": 10 + }, + + "cmpf": { + "number_node": 1, + "cpu_per_node": 2, + "gpu_per_node": 0, + "group_size": 1000 + }, + + "train": { + "number_node": 1, + "cpu_per_node": 8, + "gpu_per_node": 1, + "group_size": 1 + }, + + "if_cuda_multi_devices": false, + "export_sources": [ + "PATH=/home/dongdong/gromacs-dp-rid/bin:$PATH" + ] +} \ No newline at end of file diff --git a/examples/main.py b/examples/main.py new file mode 100644 index 00000000..91c03cba --- /dev/null +++ b/examples/main.py @@ -0,0 +1,96 @@ +from context import rid +from rid import enhcMD, resMD, train, gen_rid +from rid.lib.utils import record_iter, get_checkpoint, make_iter_name +import json, os, glob +import argparse + +def main(out_dir, mol_dir, rid_json, machine_json, cv_file, init_model, record_name="record.txt"): + out_dir = os.path.abspath(out_dir) + mol_dir = os.path.abspath(mol_dir) + rid_json = os.path.abspath(rid_json) + cv_file = os.path.abspath(cv_file) + fp = open(rid_json, 'r') + jdata = json.load(fp) + fp.close() + record_file = out_dir + record_name + checkpoint = get_checkpoint(record_file) + max_tasks = 10 + number_tasks = 8 + iter_numb = int(jdata['numb_iter']) + prev_model = init_model + + if sum(checkpoint) < 0: + print("prepare gen_rid") + gen_rid.gen_rid (out_dir, mol_dir, rid_json) + + for iter_idx in range(iter_numb): + if iter_idx > 0 : + prev_model = glob.glob (out_dir + "/" + make_iter_name(iter_idx-1) + "/02.train/*pb") + for tag in range(number_tasks): + if iter_idx * max_tasks + tag <= checkpoint[0] * max_tasks + checkpoint[1]: + # print(iter_idx, tag, 'pass') + continue + elif tag == 0: + print("prepare gen_enhc") + enhcMD.make_enhc(iter_idx, rid_json, prev_model, mol_dir, cv_file ,base_dir=out_dir) + record_iter(record_file, iter_idx, tag) + elif tag == 1: + print("prepare run enhc") + enhcMD.run_enhc(iter_idx, rid_json, machine_json, base_dir=out_dir) + record_iter(record_file, iter_idx, tag) + elif tag == 2: + print("prepare post enhc") + enhcMD.post_enhc(iter_idx, rid_json, machine_json, base_dir=out_dir) + record_iter(record_file, iter_idx, tag) + elif tag == 3: + print("prepare gen_res") + resMD.make_res(iter_index=iter_idx, json_file=rid_json, cv_file=cv_file, mol_path=mol_dir, base_dir=out_dir) + record_iter(record_file, iter_idx, tag) + elif tag == 4: + print("prepare run res") + resMD.run_res (iter_index=iter_idx, json_file=rid_json, machine_json=machine_json, base_dir=out_dir) + record_iter(record_file, iter_idx, tag) + elif tag == 5: + print("prepare post res") + resMD.post_res(iter_index=iter_idx, json_file=rid_json, machine_json=machine_json, cv_file=cv_file, base_dir=out_dir) + record_iter(record_file, iter_idx, tag) + elif tag == 6: + print("prepare gen train") + train.make_train(iter_index=iter_idx, json_file=rid_json, base_dir=out_dir) + record_iter(record_file, iter_idx, tag) + elif tag == 7: + print("prepare run train") + train.run_train(iter_index=iter_idx, json_file=rid_json, machine_json=machine_json, cv_file=cv_file, base_dir=out_dir) + record_iter(record_file, iter_idx, tag) + + +if __name__ == "__main__": + parser = argparse.ArgumentParser() + parser.add_argument("JSON", type=str, + help="The json parameter") + parser.add_argument("-c", "--cv", type=str, + help="The selected CV json.") + parser.add_argument("-s", "--machine", type=str, + help="The machine settings") + parser.add_argument("-i", "--mol", type=str, + help="The initial conformation folder.") + parser.add_argument("-o", "--out", type=str, + help="The out path.") + parser.add_argument("-m", "--models", default=[], nargs = '*', type=str, + help="The init guessed model") + args = parser.parse_args() + + # print(args.JSON) + # print(args.machine) + # print(args.mol) + # print(args.out) + # print(args.models) + # print(args.cv) + + main(out_dir=args.out, + mol_dir=args.mol, + rid_json=args.JSON, + machine_json=args.machine, + cv_file=args.cv, + init_model=args.models, + record_name="record.txt") diff --git a/examples/mol/conf.gro b/examples/mol/conf.gro new file mode 100644 index 00000000..82185b30 --- /dev/null +++ b/examples/mol/conf.gro @@ -0,0 +1,1174 @@ +Protein + 1171 + 1ACE HH31 1 1.449 0.988 0.242 -0.9936 1.6507 1.6958 + 1ACE CH3 2 1.551 1.022 0.260 -0.1354 0.4563 -0.5600 + 1ACE HH32 3 1.594 0.954 0.333 0.0205 0.6856 -0.4382 + 1ACE HH33 4 1.548 1.120 0.307 -1.6125 1.5293 -2.7297 + 1ACE C 5 1.631 1.022 0.134 1.1152 -0.0372 -0.5062 + 1ACE O 6 1.611 0.926 0.047 -0.2428 0.2870 0.2676 + 2ALA N 7 1.726 1.110 0.115 -0.0896 -0.3111 -0.3269 + 2ALA H 8 1.741 1.186 0.179 0.1660 -0.4026 -0.2767 + 2ALA CA 9 1.814 1.118 -0.003 -0.7259 0.0055 -1.0004 + 2ALA HA 10 1.827 1.018 -0.044 1.8642 -0.8781 1.6394 + 2ALA CB 11 1.749 1.215 -0.103 0.1123 1.0505 -0.3134 + 2ALA HB1 12 1.696 1.296 -0.053 -1.1084 0.3080 -0.3724 + 2ALA HB2 13 1.677 1.155 -0.158 0.0740 -0.5057 1.3435 + 2ALA HB3 14 1.814 1.252 -0.182 -0.4691 2.2067 -0.2785 + 2ALA C 15 1.967 1.153 0.025 -0.4707 -0.4459 -0.9074 + 2ALA O 16 1.996 1.216 0.128 0.2190 0.1673 0.3551 + 3NME N 17 2.054 1.099 -0.055 0.2170 -0.2494 0.0308 + 3NME H 18 2.016 1.032 -0.121 -1.9535 -3.4445 4.0275 + 3NME CH3 19 2.197 1.124 -0.065 -0.3875 -0.0214 -0.0264 + 3NME HH31 20 2.223 1.222 -0.026 -2.7445 0.6034 0.1200 + 3NME HH32 21 2.247 1.051 -0.001 1.7176 1.2831 -0.1046 + 3NME HH33 22 2.224 1.104 -0.168 -1.8769 -0.0994 -0.4307 + 4SOL OW 23 0.969 0.865 0.756 -0.1387 -0.4479 -0.0404 + 4SOL HW1 24 0.929 0.789 0.714 -0.3157 -1.5595 1.9961 + 4SOL HW2 25 1.058 0.837 0.777 -0.2899 -0.2159 0.9731 + 5SOL OW 26 1.447 1.973 0.840 0.0636 -0.7298 0.2809 + 5SOL HW1 27 1.354 1.993 0.850 0.1421 -0.8472 1.4521 + 5SOL HW2 28 1.451 1.911 0.767 -0.6812 -0.1400 -0.2780 + 6SOL OW 29 1.972 1.366 1.813 0.5468 -0.1801 0.5130 + 6SOL HW1 30 1.928 1.283 1.832 -0.8058 0.4037 0.1005 + 6SOL HW2 31 2.002 1.396 1.899 2.6459 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HB2 13 1.677 1.155 -0.158 0.0740 -0.5057 1.3435 + 2ALA HB3 14 1.814 1.252 -0.182 -0.4691 2.2067 -0.2785 + 2ALA C 15 1.967 1.153 0.025 -0.4707 -0.4459 -0.9074 + 2ALA O 16 1.996 1.216 0.128 0.2190 0.1673 0.3551 + 3NME N 17 2.054 1.099 -0.055 0.2170 -0.2494 0.0308 + 3NME H 18 2.016 1.032 -0.121 -1.9535 -3.4445 4.0275 + 3NME CH3 19 2.197 1.124 -0.065 -0.3875 -0.0214 -0.0264 + 3NME HH31 20 2.223 1.222 -0.026 -2.7445 0.6034 0.1200 + 3NME HH32 21 2.247 1.051 -0.001 1.7176 1.2831 -0.1046 + 3NME HH33 22 2.224 1.104 -0.168 -1.8769 -0.0994 -0.4307 + 4SOL OW 23 0.969 0.865 0.756 -0.1387 -0.4479 -0.0404 + 4SOL HW1 24 0.929 0.789 0.714 -0.3157 -1.5595 1.9961 + 4SOL HW2 25 1.058 0.837 0.777 -0.2899 -0.2159 0.9731 + 5SOL OW 26 1.447 1.973 0.840 0.0636 -0.7298 0.2809 + 5SOL HW1 27 1.354 1.993 0.850 0.1421 -0.8472 1.4521 + 5SOL HW2 28 1.451 1.911 0.767 -0.6812 -0.1400 -0.2780 + 6SOL OW 29 1.972 1.366 1.813 0.5468 -0.1801 0.5130 + 6SOL HW1 30 1.928 1.283 1.832 -0.8058 0.4037 0.1005 + 6SOL HW2 31 2.002 1.396 1.899 2.6459 -1.8992 0.4599 + 7SOL OW 32 0.032 1.157 1.090 0.3055 0.5359 0.1217 + 7SOL HW1 33 0.059 1.238 1.046 0.5765 0.5474 0.3034 + 7SOL HW2 34 -0.063 1.160 1.089 0.2789 0.0626 -1.3380 + 8SOL OW 35 0.376 0.023 0.171 0.3132 0.1674 0.0140 + 8SOL HW1 36 0.299 -0.028 0.193 -1.2096 1.8378 -1.1808 + 8SOL HW2 37 0.372 0.099 0.230 1.6872 -0.2727 0.7148 + 9SOL OW 38 1.000 1.932 1.032 -0.1429 0.4491 0.0133 + 9SOL HW1 39 0.965 1.853 0.990 0.2796 0.4328 -0.3095 + 9SOL HW2 40 1.089 1.909 1.057 -0.5254 0.3253 1.3084 + 10SOL OW 41 1.915 1.863 1.577 0.0881 -0.9339 0.0014 + 10SOL HW1 42 2.006 1.892 1.573 0.4202 -1.8677 0.5166 + 10SOL HW2 43 1.893 1.840 1.487 0.0072 0.2958 -0.3150 + 11SOL OW 44 0.665 1.570 0.284 -0.2534 0.2218 0.1449 + 11SOL HW1 45 0.663 1.519 0.365 0.0180 -0.5075 -0.2919 + 11SOL HW2 46 0.590 1.538 0.234 -0.6924 1.0023 0.2956 + 12SOL OW 47 2.083 1.289 0.874 -0.1429 -0.8969 0.0014 + 12SOL HW1 48 2.083 1.257 0.964 0.9062 -1.9530 -0.3495 + 12SOL HW2 49 2.159 1.248 0.834 -0.0330 0.3318 -1.1083 + 13SOL OW 50 0.272 1.068 1.190 0.1607 0.7921 -0.2977 + 13SOL HW1 51 0.307 0.989 1.149 1.6042 1.1706 0.1478 + 13SOL HW2 52 0.182 1.074 1.158 0.0156 -1.0503 -0.2938 + 14SOL OW 53 1.247 0.808 1.706 -0.5124 0.1163 0.0043 + 14SOL HW1 54 1.243 0.817 1.610 -0.1822 -2.1920 -0.2795 + 14SOL HW2 55 1.340 0.793 1.725 -0.6982 -0.3017 0.6005 + 15SOL OW 56 0.061 0.941 0.785 0.1734 0.3405 -0.0227 + 15SOL HW1 57 -0.014 0.912 0.838 -1.1616 2.3671 -0.7006 + 15SOL HW2 58 0.043 0.907 0.697 1.3668 -1.2772 0.2922 + 16SOL OW 59 0.919 0.159 0.995 -0.3454 0.9509 -0.1558 + 16SOL HW1 60 0.885 0.088 1.050 1.4108 -2.6243 -3.2382 + 16SOL HW2 61 0.843 0.190 0.947 -0.8705 -0.2176 -0.1209 + 17SOL OW 62 0.635 1.545 1.015 0.4487 -0.2452 0.3480 + 17SOL HW1 63 0.642 1.453 1.041 -0.3725 -0.4279 -0.0484 + 17SOL HW2 64 0.692 1.591 1.077 -1.3102 -0.6765 2.4376 + 18SOL OW 65 0.453 1.300 1.701 -0.3449 0.2860 -0.0219 + 18SOL HW1 66 0.510 1.283 1.626 -1.7705 0.7250 -1.2661 + 18SOL HW2 67 0.371 1.255 1.679 -0.9773 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1.6167 + 25SOL OW 86 1.650 0.107 1.977 -0.4282 0.1445 0.1626 + 25SOL HW1 87 1.655 0.070 2.064 0.7684 -1.3987 -0.5217 + 25SOL HW2 88 1.643 0.031 1.919 -1.5793 1.1410 -1.0758 + 26SOL OW 89 1.243 0.322 1.809 -0.4589 -0.4046 -0.3024 + 26SOL HW1 90 1.233 0.229 1.830 -1.2507 -0.4079 -0.6567 + 26SOL HW2 91 1.318 0.325 1.748 0.9795 -0.5385 1.3920 + 27SOL OW 92 0.545 1.221 1.016 0.2448 0.0374 0.1846 + 27SOL HW1 93 0.452 1.227 1.036 0.5029 0.5528 1.3042 + 27SOL HW2 94 0.570 1.133 1.043 0.2971 0.2670 0.9242 + 28SOL OW 95 1.578 1.525 1.944 -0.2710 0.0882 0.2855 + 28SOL HW1 96 1.585 1.441 1.899 1.5948 0.0780 0.5027 + 28SOL HW2 97 1.668 1.555 1.952 -0.6578 0.8200 2.6350 + 29SOL OW 98 1.877 0.725 0.383 -0.2112 -0.2400 -1.0121 + 29SOL HW1 99 1.970 0.742 0.368 -0.2192 -0.1991 -1.0161 + 29SOL HW2 100 1.860 0.642 0.339 0.1017 -0.8700 0.0087 + 30SOL OW 101 0.669 0.237 0.898 -0.4975 -0.0695 -0.2912 + 30SOL HW1 102 0.628 0.309 0.948 0.2780 -0.2552 0.6404 + 30SOL HW2 103 0.634 0.247 0.809 -1.4150 0.6667 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-0.2973 0.0311 -0.6356 + 386SOL HW1 1170 2.185 0.774 1.801 -0.1498 0.0034 0.1155 + 386SOL HW2 1171 2.052 0.833 1.756 -1.8754 -2.3814 1.8525 + 2.26968 2.26968 2.26968 diff --git a/examples/mol/grompp.mdp b/examples/mol/grompp.mdp new file mode 100644 index 00000000..4236a439 --- /dev/null +++ b/examples/mol/grompp.mdp @@ -0,0 +1,171 @@ +; +; File 'mdout.mdp' was generated +; By user: wanghan (1000) +; On host: han-x1 +; At date: Fri Sep 29 10:01:07 2017 +; +; Preprocessor information: use cpp syntax. +; e.g.: -I/home/joe/doe -I/home/mary/roe +include = +; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive) +define = + +; RUN CONTROL PARAMETERS +integrator = md +; Start time and timestep in ps +tinit = 0 +dt = 0.002 +nsteps = 50000 +; For exact run continuation or redoing part of a run +init-step = 0 +; mode for center of mass motion removal +comm-mode = Linear +; number of steps for center of mass motion removal +nstcomm = 1000 +; group(s) for center of mass motion removal +comm-grps = + +; OUTPUT CONTROL OPTIONS +; Output frequency for coords (x), velocities (v) and forces (f) +nstxout = 0 +nstvout = 0 +nstfout = 0 +; Output frequency for energies to log file and energy file +nstlog = 0 +nstcalcenergy = 1000 +nstenergy = 1000 +; Output frequency and precision for .xtc file +nstxtcout = 1000 +xtc-precision = 1000 +; This selects the subset of atoms for the .xtc file. You can +; select multiple groups. By default all atoms will be written. +xtc-grps = non-Water +; Selection of energy groups +energygrps = + +; NEIGHBORSEARCHING PARAMETERS +; cut-off scheme (group: using charge groups, Verlet: particle based cut-offs) +cutoff-scheme = Verlet +; nblist update frequency +nstlist = 10 +; ns algorithm (simple or grid) +ns-type = Grid +; Periodic boundary conditions: xyz, no, xy +pbc = xyz +periodic-molecules = no +; Allowed energy drift due to the Verlet buffer in kJ/mol/ps per atom, +; a value of -1 means: use rlist +verlet-buffer-drift = -1 +; nblist cut-off +rlist = 1 + +; OPTIONS FOR ELECTROSTATICS AND VDW +; Method for doing electrostatics +coulombtype = pme +rcoulomb = 0.9 +; Relative dielectric constant for the medium and the reaction field +epsilon-r = 1 +epsilon-rf = 80 +; Method for doing Van der Waals +vdw-type = Cut-off +vdw-modifier = Potential-shift-Verlet +; cut-off lengths +rvdw = 0.9 +; Apply long range dispersion corrections for Energy and Pressure +DispCorr = EnerPres +; Extension of the potential lookup tables beyond the cut-off +table-extension = 1 +; Separate tables between energy group pairs +energygrp-table = +; Spacing for the PME/PPPM FFT grid +fourierspacing = 0.12 +; FFT grid size, when a value is 0 fourierspacing will be used +fourier-nx = 0 +fourier-ny = 0 +fourier-nz = 0 +; EWALD/PME/PPPM parameters +pme-order = 4 +ewald-rtol = 1e-05 +ewald-geometry = 3d +epsilon-surface = 0 +optimize-fft = no + +; OPTIONS FOR WEAK COUPLING ALGORITHMS +; Temperature coupling +tcoupl = v-rescale +; Groups to couple separately +tc-grps = water non-water +; Time constant (ps) and reference temperature (K) +tau-t = 0.2 0.2 +ref-t = 300 300 +; pressure coupling +pcoupl = parrinello-rahman +pcoupltype = Isotropic +; Time constant (ps), compressibility (1/bar) and reference P (bar) +tau-p = 1.5 +compressibility = 4.5e-5 +ref-p = 1.0 +; Scaling of reference coordinates, No, All or COM +refcoord-scaling = No + +; GENERATE VELOCITIES FOR STARTUP RUN +gen-vel = no +gen-temp = 300 +gen-seed = 173529 + +; OPTIONS FOR BONDS +constraints = h-bonds +; Type of constraint algorithm +constraint-algorithm = Lincs +; Do not constrain the start configuration +continuation = no +; Use successive overrelaxation to reduce the number of shake iterations +Shake-SOR = no +; Relative tolerance of shake +shake-tol = 0.0001 +; Highest order in the expansion of the constraint coupling matrix +lincs-order = 4 +; Number of iterations in the final step of LINCS. 1 is fine for +; normal simulations, but use 2 to conserve energy in NVE runs. +; For energy minimization with constraints it should be 4 to 8. +lincs-iter = 1 +; Lincs will write a warning to the stderr if in one step a bond +; rotates over more degrees than +lincs-warnangle = 30 +; Convert harmonic bonds to morse potentials +morse = no + +; ENERGY GROUP EXCLUSIONS +; Pairs of energy groups for which all non-bonded interactions are excluded +energygrp-excl = + +; WALLS +; Number of walls, type, atom types, densities and box-z scale factor for Ewald +nwall = 0 +wall-type = 9-3 +wall-r-linpot = -1 +wall-atomtype = +wall-density = +wall-ewald-zfac = 3 + +; COM PULLING +; Pull type: no, umbrella, constraint or constant-force +pull = no + +; ENFORCED ROTATION +; Enforced rotation: No or Yes +rotation = no + +; User defined thingies +user1-grps = +user2-grps = +userint1 = 0 +userint2 = 0 +userint3 = 0 +userint4 = 0 +userreal1 = 0 +userreal2 = 0 +userreal3 = 0 + +; VARIOUS PREPROCESSING OPTIONS +userreal4 = 0 diff --git a/examples/mol/topol.top b/examples/mol/topol.top new file mode 100644 index 00000000..a3d81930 --- /dev/null +++ b/examples/mol/topol.top @@ -0,0 +1,238 @@ +; +; File 'topol.top' was generated +; By user: unknown (1000) +; On host: han-x1 +; At date: Sun Dec 31 23:31:31 2017 + +; +; This is a standalone topology file +; +; Created by: +; :-) GROMACS - gmx pdb2gmx, VERSION 5.1.4 (-: +; +; Executable: /home/wanghan/local/gromacs/5.1.4-plumed-fe/bin/gmx +; Data prefix: /home/wanghan/local/gromacs/5.1.4-plumed-fe +; Command line: +; gmx pdb2gmx -f mol.pdb -ff amber99sb -water tip3p +; Force field was read from the standard GROMACS share directory. +; + +; Include forcefield parameters +#include "amber99sb.ff/forcefield.itp" + +[ moleculetype ] +; Name nrexcl +Protein 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 ACE rtp ACE q 0.0 + 1 HC 1 ACE HH31 1 0.1123 1.008 ; qtot 0.1123 + 2 CT 1 ACE CH3 2 -0.3662 12.01 ; qtot -0.2539 + 3 HC 1 ACE HH32 3 0.1123 1.008 ; qtot -0.1416 + 4 HC 1 ACE HH33 4 0.1123 1.008 ; qtot -0.0293 + 5 C 1 ACE C 5 0.5972 12.01 ; qtot 0.5679 + 6 O 1 ACE O 6 -0.5679 16 ; qtot 0 +; residue 2 ALA rtp ALA q 0.0 + 7 N 2 ALA N 7 -0.4157 14.01 ; qtot -0.4157 + 8 H 2 ALA H 8 0.2719 1.008 ; qtot -0.1438 + 9 CT 2 ALA CA 9 0.0337 12.01 ; qtot -0.1101 + 10 H1 2 ALA HA 10 0.0823 1.008 ; qtot -0.0278 + 11 CT 2 ALA CB 11 -0.1825 12.01 ; qtot -0.2103 + 12 HC 2 ALA HB1 12 0.0603 1.008 ; qtot -0.15 + 13 HC 2 ALA HB2 13 0.0603 1.008 ; qtot -0.0897 + 14 HC 2 ALA HB3 14 0.0603 1.008 ; qtot -0.0294 + 15 C 2 ALA C 15 0.5973 12.01 ; qtot 0.5679 + 16 O 2 ALA O 16 -0.5679 16 ; qtot 0 +; residue 3 NME rtp NME q 0.0 + 17 N 3 NME N 17 -0.4157 14.01 ; qtot -0.4157 + 18 H 3 NME H 18 0.2719 1.008 ; qtot -0.1438 + 19 CT 3 NME CH3 19 -0.149 12.01 ; qtot -0.2928 + 20 H1 3 NME HH31 20 0.0976 1.008 ; qtot -0.1952 + 21 H1 3 NME HH32 21 0.0976 1.008 ; qtot -0.0976 + 22 H1 3 NME HH33 22 0.0976 1.008 ; qtot 0 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 1 + 2 3 1 + 2 4 1 + 2 5 1 + 5 6 1 + 5 7 1 + 7 8 1 + 7 9 1 + 9 10 1 + 9 11 1 + 9 15 1 + 11 12 1 + 11 13 1 + 11 14 1 + 15 16 1 + 15 17 1 + 17 18 1 + 17 19 1 + 19 20 1 + 19 21 1 + 19 22 1 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 6 1 + 1 7 1 + 2 8 1 + 2 9 1 + 3 6 1 + 3 7 1 + 4 6 1 + 4 7 1 + 5 10 1 + 5 11 1 + 5 15 1 + 6 8 1 + 6 9 1 + 7 12 1 + 7 13 1 + 7 14 1 + 7 16 1 + 7 17 1 + 8 10 1 + 8 11 1 + 8 15 1 + 9 18 1 + 9 19 1 + 10 12 1 + 10 13 1 + 10 14 1 + 10 16 1 + 10 17 1 + 11 16 1 + 11 17 1 + 12 15 1 + 13 15 1 + 14 15 1 + 15 20 1 + 15 21 1 + 15 22 1 + 16 18 1 + 16 19 1 + 18 20 1 + 18 21 1 + 18 22 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 2 3 1 + 1 2 4 1 + 1 2 5 1 + 3 2 4 1 + 3 2 5 1 + 4 2 5 1 + 2 5 6 1 + 2 5 7 1 + 6 5 7 1 + 5 7 8 1 + 5 7 9 1 + 8 7 9 1 + 7 9 10 1 + 7 9 11 1 + 7 9 15 1 + 10 9 11 1 + 10 9 15 1 + 11 9 15 1 + 9 11 12 1 + 9 11 13 1 + 9 11 14 1 + 12 11 13 1 + 12 11 14 1 + 13 11 14 1 + 9 15 16 1 + 9 15 17 1 + 16 15 17 1 + 15 17 18 1 + 15 17 19 1 + 18 17 19 1 + 17 19 20 1 + 17 19 21 1 + 17 19 22 1 + 20 19 21 1 + 20 19 22 1 + 21 19 22 1 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 1 2 5 6 9 + 1 2 5 7 9 + 3 2 5 6 9 + 3 2 5 7 9 + 4 2 5 6 9 + 4 2 5 7 9 + 2 5 7 8 9 + 2 5 7 9 9 + 6 5 7 8 9 + 6 5 7 9 9 + 5 7 9 10 9 + 5 7 9 11 9 + 5 7 9 15 9 + 8 7 9 10 9 + 8 7 9 11 9 + 8 7 9 15 9 + 7 9 11 12 9 + 7 9 11 13 9 + 7 9 11 14 9 + 10 9 11 12 9 + 10 9 11 13 9 + 10 9 11 14 9 + 15 9 11 12 9 + 15 9 11 13 9 + 15 9 11 14 9 + 7 9 15 16 9 + 7 9 15 17 9 + 10 9 15 16 9 + 10 9 15 17 9 + 11 9 15 16 9 + 11 9 15 17 9 + 9 15 17 18 9 + 9 15 17 19 9 + 16 15 17 18 9 + 16 15 17 19 9 + 15 17 19 20 9 + 15 17 19 21 9 + 15 17 19 22 9 + 18 17 19 20 9 + 18 17 19 21 9 + 18 17 19 22 9 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 2 7 5 6 4 + 5 9 7 8 4 + 9 17 15 16 4 + 15 19 17 18 4 + +; Include Position restraint file +#ifdef POSRES +#include "posre.itp" +#endif + +; Include water topology +#include "amber99sb.ff/tip3p.itp" + +#ifdef POSRES_WATER +; Position restraint for each water oxygen +[ position_restraints ] +; i funct fcx fcy fcz + 1 1 1000 1000 1000 +#endif + +; Include topology for ions +#include "amber99sb.ff/ions.itp" + +[ system ] +; Name +Protein + +[ molecules ] +; Compound #mols +Protein 1 +SOL 383 diff --git a/examples/rid.json b/examples/rid.json new file mode 100644 index 00000000..f13e359c --- /dev/null +++ b/examples/rid.json @@ -0,0 +1,66 @@ +{ + "_comment": "Gromacs settings", + "gmx_prep": "gmx grompp -maxwarn 1", + "gmx_run": "gmx mdrun -ntmpi 1", + "gmx_split_traj": "echo 0 | gmx trjconv -sep -f traj.trr -o confs/conf.gro -vel", + + "_comment": "Simulation settings", + "template_dir": "./template", + "init_graph": [], + "numb_iter": 20, + "bf_traj_stride": 500, + + "_comment": "00.bias", + "numb_walkers": 2, + "bias_trust_lvl_1": 2, + "bias_trust_lvl_2": 3, + "bias_nsteps": 25000, + "bias_frame_freq": 25, + "sel_threshold": 2, + "cluster_threshold": 1.5, + "num_of_cluster_threshhold": 8, + "max_sel": 30, + "bias_dt": 0.002, + "bias_temperature": 300, + "enhc_thread": 8, + + "_comment": "01.res", + "res_nsteps": 25000, + "res_frame_freq": 50, + "res_dt": 0.002, + "res_temperature": 300, + "res_kappa": 500, + "res_traj_stride": 500, + "res_ang_stride": 5, + "res_prt_file": "plm.res.out", + "res_cmpf_error": false, + "init_numb_cluster_upper": 26, + "init_numb_cluster_lower": 16, + "_comment": "for md without bias", + "conf_start": 0, + "conf_every": 1, + "res_thread": 8, + + "_comment": "02.train", + "numb_model": 4, + + "_comment": "training parameters", + "neurons": [ 200, 200, 200, 200 ], + "resnet": true, + "batch_size": 128, + "numb_epoches": 8000, + "starter_lr": 0.0008, + "decay_steps": 120, + "decay_rate": 0.96, + "res_iter": 10, + "res_numb_epoches": 8000, + "res_starter_lr": 0.0008, + "res_olddata_ratio": 7, + "res_decay_steps": 120, + "res_decay_rate": 0.96, + "train_thread": 8, + + "_comment": "That's all" +} + + diff --git a/rid/template/machine.json b/rid/template/machine.json index f268ee1d..488dd440 100644 --- a/rid/template/machine.json +++ b/rid/template/machine.json @@ -3,9 +3,6 @@ "machine_type": "Slurm", "queue_name": "GPU_2080Ti", "cleanup": true, - "enhc_thread": 8, - "res_thread": 8, - "train_thread": 8, "enhcMD": { "number_node": 1, diff --git a/rid/template/rid.json b/rid/template/rid.json index 7adf5e13..f13e359c 100644 --- a/rid/template/rid.json +++ b/rid/template/rid.json @@ -7,27 +7,28 @@ "_comment": "Simulation settings", "template_dir": "./template", "init_graph": [], - "numb_iter": 3, + "numb_iter": 20, "bf_traj_stride": 500, "_comment": "00.bias", "numb_walkers": 2, "bias_trust_lvl_1": 2, "bias_trust_lvl_2": 3, - "bias_nsteps": 20000, - "bias_frame_freq": 20, + "bias_nsteps": 25000, + "bias_frame_freq": 25, "sel_threshold": 2, "cluster_threshold": 1.5, "num_of_cluster_threshhold": 8, "max_sel": 30, "bias_dt": 0.002, - "bias_temperature": 320, + "bias_temperature": 300, + "enhc_thread": 8, "_comment": "01.res", "res_nsteps": 25000, "res_frame_freq": 50, "res_dt": 0.002, - "res_temperature": 320, + "res_temperature": 300, "res_kappa": 500, "res_traj_stride": 500, "res_ang_stride": 5, @@ -38,25 +39,27 @@ "_comment": "for md without bias", "conf_start": 0, "conf_every": 1, + "res_thread": 8, "_comment": "02.train", "numb_model": 4, "_comment": "training parameters", - "neurons": [ 256, 128, 64, 32 ], + "neurons": [ 200, 200, 200, 200 ], "resnet": true, "batch_size": 128, - "numb_epoches": 2000, + "numb_epoches": 8000, "starter_lr": 0.0008, "decay_steps": 120, "decay_rate": 0.96, - "res_iter": 13, - "res_numb_epoches": 2000, + "res_iter": 10, + "res_numb_epoches": 8000, "res_starter_lr": 0.0008, "res_olddata_ratio": 7, "res_decay_steps": 120, "res_decay_rate": 0.96, - + "train_thread": 8, + "_comment": "That's all" } From ec114c8173d990567f52f8dfa54efc4ee9ec4e05 Mon Sep 17 00:00:00 2001 From: Dead-fisher <1800011721@pku.edu.cn> Date: Mon, 24 May 2021 17:24:11 +0800 Subject: [PATCH 13/93] remove context.py --- examples/main.py | 1 - 1 file changed, 1 deletion(-) diff --git a/examples/main.py b/examples/main.py index 91c03cba..3c6da58b 100644 --- a/examples/main.py +++ b/examples/main.py @@ -1,4 +1,3 @@ -from context import rid from rid import enhcMD, resMD, train, gen_rid from rid.lib.utils import record_iter, get_checkpoint, make_iter_name import json, os, glob From ecad2865c0b635b9ee7c308b68d8efff36afe92b Mon Sep 17 00:00:00 2001 From: Dead-fisher <1800011721@pku.edu.cn> Date: Mon, 24 May 2021 23:29:48 +0800 Subject: [PATCH 14/93] change relative path --- README.md | 11 ++++++++++- examples/main.py | 3 ++- rid/enhcMD.py | 11 ++++++++--- 3 files changed, 20 insertions(+), 5 deletions(-) diff --git a/README.md b/README.md index fd3e9536..e62346ca 100644 --- a/README.md +++ b/README.md @@ -30,11 +30,20 @@ cd examples python main.py rid.json -c cv.json -s machine.json -i ./mol -o ./test_examples ``` -To begin with, you should offer a rid parameters file(rid.json), a CV file(cv.json), a machine configuration(machine.json) and a dictory(mol/) containing initial conformation files in detail, and the number of conformation files should be equal to the number of walkers for parallel. +To begin with, you should offer a rid parameters file(rid.json), a CV file(cv.json), a machine configuration(machine.json) and a folder(mol/) containing initial conformation files in detail, and the number of conformation files should be equal to the number of walkers for parallel. All these files are presented in `examples` dictory where the users can adjust the parameter as their will. +The process of running will be recorded in `(work_path)/recoord.txt` file in which its iteration index and task index will be written after finishing every task. If you want to rerun the process and a record file exists in the work path, the program will restart from the next one of the end of the record(just use the same command to resatrt). If a task was restarted, but a working folder (which this task should generate) has already existed, this existed folder will be backed off as `folder_name.bk000` and so on. That is, you can restart the process at any individual task node through modifying the recording file. +However, if there is NOT a record file in the working path, the whole process will restrat at the very beginning. The old one will become a back-up folder as `old_folder.bk000`. + +### CV selection +In this version, the user can choose the dihedral angles as CV. rid-kit will remove the dihedral angles of the end of the proteins automatically. In the CV file(`cv.file`), the user can write the index of the selected residues, the two dihedral angle ($\psi$ and $\phi$) will be both set as the CV. + +Plumed will output all selected angles in every md process, the user can find them in `work_path/iter.0000xx/00.enhcMD/00x/plm.out`, file `angle.rad.out` in the same path is the edition but removing the frame index. + +We will add more features for users to select more different (and customed) CV. ## Main procedure of RiD diff --git a/examples/main.py b/examples/main.py index 3c6da58b..1aaa3ca1 100644 --- a/examples/main.py +++ b/examples/main.py @@ -11,7 +11,8 @@ def main(out_dir, mol_dir, rid_json, machine_json, cv_file, init_model, record_n fp = open(rid_json, 'r') jdata = json.load(fp) fp.close() - record_file = out_dir + record_name + # record_file = out_dir + record_name + record_file = os.path.join(out_dir, record_name) checkpoint = get_checkpoint(record_file) max_tasks = 10 number_tasks = 8 diff --git a/rid/enhcMD.py b/rid/enhcMD.py index 53500fc4..687deb05 100644 --- a/rid/enhcMD.py +++ b/rid/enhcMD.py @@ -43,11 +43,15 @@ def adjust_lvl(prev_enhc_path, num_of_cluster_threshhold, jdata): def prep_graph(graph_files, walker_path): # copy graph files + cwd = os.getcwd() for ii in graph_files : file_name = os.path.basename(ii) - abs_path = os.path.abspath(ii) + abs_path = os.path.abspath(ii) + rel_path = os.path.relpath(abs_path, os.path.abspath(walker_path)) checkfile(walker_path + file_name) - os.symlink(abs_path, walker_path + file_name) + os.chdir(walker_path) + os.symlink(rel_path, walker_path + file_name) + os.chdir(cwd) def get_graph_list(graph_files): graph_list="" @@ -118,7 +122,8 @@ def make_enhc (iter_index, prev_enhc_path = os.path.abspath(prev_enhc_path) + "/" if os.path.isfile (prev_enhc_path + "confout.gro") : os.remove (walker_path + "conf.gro") - os.symlink (prev_enhc_path + "confout.gro", walker_path + "conf.gro") + rel_prev_enhc_path = os.path.relpath(prev_enhc_path + "confout.gro", walker_path) + os.symlink (rel_prev_enhc_path, walker_path + "conf.gro") else : raise RuntimeError("cannot find prev output conf file " + prev_enhc_path + 'confout.gro') log_task ("use conf of iter " + make_iter_name(iter_index-1) + " walker " + make_walker_name(walker_idx) ) From a467475b5186f06dbb32be9381b64ce8cff7745e Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Tue, 25 May 2021 20:01:27 +0800 Subject: [PATCH 15/93] Update README.md --- README.md | 89 ++++++++++++++++++++++++++++++++++++++----------------- 1 file changed, 62 insertions(+), 27 deletions(-) diff --git a/README.md b/README.md index e62346ca..bc11f3b2 100644 --- a/README.md +++ b/README.md @@ -1,25 +1,64 @@ -# ridkit-master +# Rid-kit ## Introduction -ridkit is a python package for enhanced sampling via RiD(Reinforced Dynamics) method. +Rid-kit is a python package for enhanced sampling via RiD(Reinforced Dynamics) method. ## Installation -#### install dependence -ridkit will need a specific software environment. We pack a easy-installed shell file located in env install. -~~~ -cd env -sh rid.sh -~~~ +#### Environment installation + +1, Install python and tensorflow (version<=1.15) + +2, Install tensorflow's C++ interface +The tensorflow's C++ interface will be compiled from the source code, can be found [here](https://github.com/deepmodeling/deepmd-kit/blob/master/doc/install-tf.1.8.md). + +3, Install plumed2.5.2 + +```bash +tar -xvzf plumed-2.5.2.tgz +cp DeePFE.cpp plumed-2.5.2/src/bias +tf_path=$tensorflow_root +CXXFLAGS="-std=gnu++11 -I $tf_path/include/" LDFLAGS=" -L$tf_path/lib -ltensorflow_framework -ltensorflow_cc -Wl,-rpath,$tf_path/lib/" ./configure --prefix=/software/plumed252 CC=mpicc CXX=mpicxx +``` +Set the bashrc +```bash +source /software/plumed-2.5.2/sourceme.sh +export PLUMED2_HOME=/software/plumed252 +export PATH=$PLUMED2_HOME/bin:$PATH +export LD_LIBRARY_PATH=$PLUMED2_HOME/lib:$LD_LIBRARY_PATH +export PKG_CONFIG_PATH=$PLUMED2_HOME/pkgconfig:$PKG_CONFIG_PATH +export PLUMED_VIMPATH=$PLUMED2_HOME/vim:$PLUMED_VIMPATH +export INCLUDE=$PLUMED2_HOME/include:$INCLUDE +export PLUMED_KERNEL=/home/dongdong/software/plumed252/lib/libplumedKernel.so +``` + +4, Install gromacs 2019.2 + +```bash +tar -xzvf gromacs-2019.2.tar.gz +cd gromacs-2019.2 +plumed patch -p +mkdir build +cd build +/software/cmake312/bin/cmake .. -DCMAKE_INSTALL_PREFIX=/software/GMX20192plumed -DGMX_BUILD_OWN_FFTW=ON -DGMX_GPU=on -DGMX_SIMD=avx_256 -DGMX_PREFER_STATIC_LIBS=ON -DBUILD_SHARED_LIBS=OFF -DGMX_EXTERNAL_BLAS=off +make -j 4 +make install +``` + +Set the bashrc +```bash +source /software/GMX20192plumed/bin/GMXRC.bash +``` + Now you have all dependence of RiD (Gromacs, Tensorflow and a conda environment). ~~~ -cd ritkit-master +cd rit-kit python setup.py install ~~~ Open python, try `import rid`. -Install successfully if you get no error. +Installation finishs successfully if you get no error. ## Quick Start We offer a simple but complete example in `rid-kit/examples` @@ -30,20 +69,20 @@ cd examples python main.py rid.json -c cv.json -s machine.json -i ./mol -o ./test_examples ``` -To begin with, you should offer a rid parameters file(rid.json), a CV file(cv.json), a machine configuration(machine.json) and a folder(mol/) containing initial conformation files in detail, and the number of conformation files should be equal to the number of walkers for parallel. +To begin with, you should offer a rid parameters file(rid.json), a CV file(cv.json), a machine configuration file(machine.json) and a folder(mol/) containing initial conformation files in detail, and the number of conformation files should be equal to the number of walkers for parallel. -All these files are presented in `examples` dictory where the users can adjust the parameter as their will. +All these files are presented in `examples` folder where the users can adjust the parameter as their will. -The process of running will be recorded in `(work_path)/recoord.txt` file in which its iteration index and task index will be written after finishing every task. If you want to rerun the process and a record file exists in the work path, the program will restart from the next one of the end of the record(just use the same command to resatrt). If a task was restarted, but a working folder (which this task should generate) has already existed, this existed folder will be backed off as `folder_name.bk000` and so on. That is, you can restart the process at any individual task node through modifying the recording file. +The process of running will be recorded in `(work_path)/recoord.txt` in which its iteration index and task index will be written after finishing every task. If you want to rerun the process and make sure that a record file exists in the work path, the program will restart from the next one of the end of the record(just use the same command to resatrt). If a task was restarted, but a working folder (which this task should generate) has already existed, this existed folder will be backed off as `folder_name.bk00`. That is, you can restart the process at any individual task node through modifying the recording file. However, if there is NOT a record file in the working path, the whole process will restrat at the very beginning. The old one will become a back-up folder as `old_folder.bk000`. ### CV selection -In this version, the user can choose the dihedral angles as CV. rid-kit will remove the dihedral angles of the end of the proteins automatically. In the CV file(`cv.file`), the user can write the index of the selected residues, the two dihedral angle ($\psi$ and $\phi$) will be both set as the CV. +In this version, the user can choose the dihedral angles as CVs. rid-kit will remove the dihedral angles of the end of the proteins automatically. In the CV file(`cv.json`), the user can write the index of the selected residues, the two dihedral angle ($\psi$ and $\phi$) will be both setted as the CV. -Plumed will output all selected angles in every md process, the user can find them in `work_path/iter.0000xx/00.enhcMD/00x/plm.out`, file `angle.rad.out` in the same path is the edition but removing the frame index. +Plumed will output all selected angles in every md process, the user can find them in `work_path/iter.0000xx/00.enhcMD/00x/plm.out`, file `angle.rad.out` in the same path is a copy but removing the frame index. -We will add more features for users to select more different (and customed) CV. +We will add more features for users to select more different (and customed) CVs. ## Main procedure of RiD @@ -53,8 +92,6 @@ RiD will run in iterations. Every iteration contains tasks below: 2. Restrained MD; 3. Training neuro network. -#TODO - #### a. Biased MD Just like Metadynamics, RiD will sample based on a bias potential given by NN models. A uncertainty indicator will direct the process of adding bias potential. @@ -96,7 +133,7 @@ Two necessary json files are required to get start a RiD procedure. | numb_walkers | int | number of walkers | 2 | | bf_traj_stride | int | brute force trajectory stride | 500 | -**Setting for biased MD.** +**Setting for biased MD** | Parameters | Type | Description | Default/Example | | :----: | :----: | :----: | :----: | @@ -111,7 +148,7 @@ Two necessary json files are required to get start a RiD procedure. | bias_dt | float | time interval of biased MD | 0.002 | | bias_temperature | float/int | temperature for biased MD | 320 | -**Setting for restrained MD.** +**Setting for restrained MD** | Parameters | Type | Description | Default/Example | | :----: | :----: | :----: | :----: | @@ -141,11 +178,9 @@ Two necessary json files are required to get start a RiD procedure. | decay_steps | int | decay steps of lr | 120 | | decay_rate | float | decay rate of lr | 0.96 | | **res_iter** | int | after this iteration, old data will be reduced | 13 | -| res_numb_epoches | * | * | 2000 | -| res_starter_lr | * | * | 0.0008 | -| res_olddata_ratio | * | * | 7 | -| res_decay_steps | * | * | 120 | -| res_decay_rate | * | * | 0.96 | - -**Settings for job submission** +| res_numb_epoches | restrat setting | * | 2000 | +| res_starter_lr | float | restrat setting | 0.0008 | +| res_olddata_ratio | int/float | restrat setting | 7 | +| res_decay_steps | int | restrat setting | 120 | +| res_decay_rate | float | restrat setting | 0.96 | From 2bf5384c5e224b74fae163ff694904c1c5e5c3ea Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Tue, 25 May 2021 20:07:41 +0800 Subject: [PATCH 16/93] Update README.md --- README.md | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/README.md b/README.md index bc11f3b2..62085e42 100644 --- a/README.md +++ b/README.md @@ -141,10 +141,10 @@ Two necessary json files are required to get start a RiD procedure. | bias_trust_lvl_2 | int | trust lower level | 3 | | bias_nsteps | int | total number of steps of biased MD | 20000 | | bias_frame_freq | int | frame frequency for recording | 20 | -| **sel_threshold** | int | * | 2 | -| **cluster_threshold** | * | * | 1.5 | -| **num_of_cluster_threshhold** | * | * | 8 | -| max_sel | int | * | 30 | +| sel_threshold | float/int | initial threshold for selection | 2 | +| cluster_threshold | float | * | 1.5 | +| num_of_cluster_threshhold | int | minimum of cluster number | 8 | +| max_sel | int | maximum of selection of clusters | 30 | | bias_dt | float | time interval of biased MD | 0.002 | | bias_temperature | float/int | temperature for biased MD | 320 | @@ -158,8 +158,8 @@ Two necessary json files are required to get start a RiD procedure. | res_temperature | int | temperature for restrained MD | 320 | | res_kappa | float/int | force constant for restraining CV | 500 | | **res_traj_stride** | int | brute force trajectory stride | 500 | -| res_ang_stride | * | * | 5 | -| res_prt_file | * | * | plm.res.out | +| res_ang_stride | int | step stride of angle | 5 | +| res_prt_file | str | file name | plm.res.out | | init_numb_cluster_upper | int | upper limit of cluster selection | 26 | | init_numb_cluster_lower | int | lower limit of cluster selection | 16 | | conf_start | int | the index of the first conformation selected | 0 | @@ -178,7 +178,7 @@ Two necessary json files are required to get start a RiD procedure. | decay_steps | int | decay steps of lr | 120 | | decay_rate | float | decay rate of lr | 0.96 | | **res_iter** | int | after this iteration, old data will be reduced | 13 | -| res_numb_epoches | restrat setting | * | 2000 | +| res_numb_epoches | int | restrat setting | 2000 | | res_starter_lr | float | restrat setting | 0.0008 | | res_olddata_ratio | int/float | restrat setting | 7 | | res_decay_steps | int | restrat setting | 120 | From e3794a477ca670d113feb8e6001bd6ec9c8e15c1 Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Tue, 25 May 2021 20:08:34 +0800 Subject: [PATCH 17/93] Update README.md --- README.md | 1 - 1 file changed, 1 deletion(-) diff --git a/README.md b/README.md index 62085e42..eb5432bb 100644 --- a/README.md +++ b/README.md @@ -127,7 +127,6 @@ Two necessary json files are required to get start a RiD procedure. | :----: | :----: | :----: | :----: | | gmx_prep | str | Gromacs preparation command | gmx grompp -maxwarn 1 | | gmx_run | str | Gromacs md run command | gmx mdrun -ntmpi 1 | -| gmx_split_traj | str | split trajctory | echo 0 '|' gmx trjconv -sep -f traj.trr -o confs/conf.gro -vel | | init_graph | list&str | initial graph files list | [] | | numb_iter | int | number of iterations | 3 | | numb_walkers | int | number of walkers | 2 | From 2b81e0dbcecc2be4c6904c1cf020a9f974f91c72 Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Tue, 25 May 2021 20:14:48 +0800 Subject: [PATCH 18/93] Delete .gitignore --- .gitignore | 14 -------------- 1 file changed, 14 deletions(-) delete mode 100644 .gitignore diff --git a/.gitignore b/.gitignore deleted file mode 100644 index 11a7a317..00000000 --- a/.gitignore +++ /dev/null @@ -1,14 +0,0 @@ -__pycache__ -*.pyc -.nfs* -ridkit.egg-info -tests/__pycache__ -*.egg -dist -build -.gitignore -rid/old -markdown.py -examples -tests -rid.egg-info From 310ae42dabadec4fda1a6d7eaf327c46c101f709 Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Tue, 25 May 2021 20:20:14 +0800 Subject: [PATCH 19/93] Update README.md --- README.md | 10 +++++++++- 1 file changed, 9 insertions(+), 1 deletion(-) diff --git a/README.md b/README.md index eb5432bb..9fd49ebc 100644 --- a/README.md +++ b/README.md @@ -45,12 +45,20 @@ cd build make -j 4 make install ``` - Set the bashrc ```bash source /software/GMX20192plumed/bin/GMXRC.bash ``` +5, Install dpdispatcher +``` +git clone https://github.com/deepmodeling/dpdispatcher.git +cd dpdispatcher +python setup.py install +``` +dpdispatcher is a tool for job submitting. + + Now you have all dependence of RiD (Gromacs, Tensorflow and a conda environment). ~~~ cd rit-kit From af21c323574405a3749f5582ab39d01aa870f899 Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Tue, 25 May 2021 20:21:25 +0800 Subject: [PATCH 20/93] Update README.md --- README.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/README.md b/README.md index 9fd49ebc..0913c483 100644 --- a/README.md +++ b/README.md @@ -60,7 +60,7 @@ dpdispatcher is a tool for job submitting. Now you have all dependence of RiD (Gromacs, Tensorflow and a conda environment). -~~~ +~~~bash cd rit-kit python setup.py install ~~~ @@ -72,7 +72,7 @@ Installation finishs successfully if you get no error. We offer a simple but complete example in `rid-kit/examples` Try: -``` +```bash cd examples python main.py rid.json -c cv.json -s machine.json -i ./mol -o ./test_examples ``` From 6bed06404bcc31f4ecf30cd1aaca00d446629af2 Mon Sep 17 00:00:00 2001 From: Dead-fisher <1800011721@pku.edu.cn> Date: Wed, 26 May 2021 17:15:59 +0800 Subject: [PATCH 21/93] local run --- .gitignore | 7 ++- examples/{ => jsons}/cv.json | 0 examples/jsons/local.json | 89 +++++++++++++++++++++++++++++ examples/jsons/machine.json | 89 +++++++++++++++++++++++++++++ examples/{ => jsons}/rid.json | 2 + examples/machine.json | 46 --------------- rid/enhcMD.py | 104 +++++++++++++++++----------------- rid/lib/machine.py | 27 +++++++++ rid/lib/utils.py | 23 +------- rid/resMD.py | 15 +++-- rid/train.py | 13 ++--- 11 files changed, 278 insertions(+), 137 deletions(-) rename examples/{ => jsons}/cv.json (100%) create mode 100644 examples/jsons/local.json create mode 100644 examples/jsons/machine.json rename examples/{ => jsons}/rid.json (98%) delete mode 100644 examples/machine.json create mode 100644 rid/lib/machine.py diff --git a/.gitignore b/.gitignore index 11a7a317..ef2b211c 100644 --- a/.gitignore +++ b/.gitignore @@ -9,6 +9,11 @@ build .gitignore rid/old markdown.py -examples +examples/__pycache__ +examples/logs +examples/test* +examples/*.slurm +examples/context.py +examples/dpdisp.log tests rid.egg-info diff --git a/examples/cv.json b/examples/jsons/cv.json similarity index 100% rename from examples/cv.json rename to examples/jsons/cv.json diff --git a/examples/jsons/local.json b/examples/jsons/local.json new file mode 100644 index 00000000..8fce76fd --- /dev/null +++ b/examples/jsons/local.json @@ -0,0 +1,89 @@ +{ + "_comment": "system resources", + + + "enhcMD": { + "batch":{ + "batch_type": "shell", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": null, + "number_node": null, + "cpu_per_node": null, + "gpu_per_node": 1, + "group_size": 1, + "if_cuda_multi_devices": false + } + }, + + "post_enhc": { + "batch":{ + "batch_type": "shell", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": null, + "number_node": null, + "cpu_per_node": null, + "gpu_per_node": 0, + "group_size": 1, + "if_cuda_multi_devices": false + } + }, + + "resMD": { + "batch":{ + "batch_type": "shell", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": null, + "number_node": null, + "cpu_per_node": null, + "gpu_per_node": 1, + "group_size": 10, + "if_cuda_multi_devices": false + } + }, + + "cmpf": { + "batch":{ + "batch_type": "shell", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": null, + "number_node": null, + "cpu_per_node": null, + "gpu_per_node": 0, + "group_size": 1000, + "if_cuda_multi_devices": false + } + }, + + "train": { + "batch":{ + "batch_type": "shell", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": null, + "number_node": null, + "cpu_per_node": null, + "gpu_per_node": 1, + "group_size": 1, + "if_cuda_multi_devices": false + } + } +} \ No newline at end of file diff --git a/examples/jsons/machine.json b/examples/jsons/machine.json new file mode 100644 index 00000000..43a4ea8b --- /dev/null +++ b/examples/jsons/machine.json @@ -0,0 +1,89 @@ +{ + "_comment": "system resources", + + + "enhcMD": { + "batch":{ + "batch_type": "slurm", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": "GPU_2080Ti", + "number_node": 1, + "cpu_per_node": 8, + "gpu_per_node": 1, + "group_size": 1, + "if_cuda_multi_devices": false + } + }, + + "post_enhc": { + "batch":{ + "batch_type": "slurm", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": "GPU_2080Ti", + "number_node": 1, + "cpu_per_node": 4, + "gpu_per_node": 0, + "group_size": 1, + "if_cuda_multi_devices": false + } + }, + + "resMD": { + "batch":{ + "batch_type": "slurm", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": "GPU_2080Ti", + "number_node": 1, + "cpu_per_node": 8, + "gpu_per_node": 1, + "group_size": 10, + "if_cuda_multi_devices": false + } + }, + + "cmpf": { + "batch":{ + "batch_type": "shell", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": null, + "number_node": null, + "cpu_per_node": null, + "gpu_per_node": 0, + "group_size": 1000, + "if_cuda_multi_devices": false + } + }, + + "train": { + "batch":{ + "batch_type": "slurm", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": "GPU_2080Ti", + "number_node": 1, + "cpu_per_node": 8, + "gpu_per_node": 1, + "group_size": 1, + "if_cuda_multi_devices": false + } + } +} \ No newline at end of file diff --git a/examples/rid.json b/examples/jsons/rid.json similarity index 98% rename from examples/rid.json rename to examples/jsons/rid.json index f13e359c..66ed94dd 100644 --- a/examples/rid.json +++ b/examples/jsons/rid.json @@ -59,6 +59,8 @@ "res_decay_steps": 120, "res_decay_rate": 0.96, "train_thread": 8, + + "cleanup": false, "_comment": "That's all" } diff --git a/examples/machine.json b/examples/machine.json deleted file mode 100644 index 488dd440..00000000 --- a/examples/machine.json +++ /dev/null @@ -1,46 +0,0 @@ -{ - "_comment": "system resources", - "machine_type": "Slurm", - "queue_name": "GPU_2080Ti", - "cleanup": true, - - "enhcMD": { - "number_node": 1, - "cpu_per_node": 8, - "gpu_per_node": 1, - "group_size": 1 - }, - - "post_enhc": { - "number_node": 1, - "cpu_per_node": 4, - "gpu_per_node": 0, - "group_size": 1 - }, - - "resMD": { - "number_node": 1, - "cpu_per_node": 8, - "gpu_per_node": 1, - "group_size": 10 - }, - - "cmpf": { - "number_node": 1, - "cpu_per_node": 2, - "gpu_per_node": 0, - "group_size": 1000 - }, - - "train": { - "number_node": 1, - "cpu_per_node": 8, - "gpu_per_node": 1, - "group_size": 1 - }, - - "if_cuda_multi_devices": false, - "export_sources": [ - "PATH=/home/dongdong/gromacs-dp-rid/bin:$PATH" - ] -} \ No newline at end of file diff --git a/rid/enhcMD.py b/rid/enhcMD.py index 687deb05..f5a03fe7 100644 --- a/rid/enhcMD.py +++ b/rid/enhcMD.py @@ -5,7 +5,7 @@ from rid.lib.utils import make_iter_name from rid.lib.utils import make_walker_name from rid.lib.utils import checkfile -from rid.lib.utils import cmd_append_log, set_resource, set_machine, log_task +from rid.lib.utils import cmd_append_log, log_task from rid.lib.gen.gen_mdp import make_grompp from rid.lib.gen.gen_plumed import make_plumed @@ -13,8 +13,8 @@ from rid.lib.cal_cv_dim import cal_cv_dim from rid.lib.cmpf import cmpf -from dpdispatcher.submission import Submission, Job, Task, Resources -from dpdispatcher.lazy_local_context import LazyLocalContext +from rid.lib.machine import set_resource, set_batch +from dpdispatcher.submission import Submission, Job, Task enhc_name="00.enhcMD" enhc_plm="plumed.dat" @@ -149,52 +149,6 @@ def make_enhc (iter_index, print("Enhanced sampling has prepared.") -def post_enhc (iter_index, - json_file, - machine_json, - base_dir="./") : - base_dir = os.path.abspath(base_dir) + "/" - iter_name = make_iter_name (iter_index) - work_path = base_dir + iter_name + "/" + enhc_name + "/" - json_file = os.path.abspath(json_file) - json_file = os.path.abspath(json_file) - fp = open (json_file, 'r') - jdata = json.load (fp) - fp.close() - gmx_split = jdata["gmx_split_traj"] - gmx_split_log = "gmx_split.log" - gmx_split_cmd = cmd_append_log (gmx_split, gmx_split_log) - - all_task = list(filter(lambda x:os.path.isdir(x), glob.glob(work_path + "/[0-9]*[0-9]"))) - all_task.sort() - - cwd = os.getcwd() - numb_walkers = jdata["numb_walkers"] - for ii in range(numb_walkers) : - walker_path = work_path + make_walker_name(ii) + "/" - os.chdir(walker_path) - if os.path.isdir ("confs") : - shutil.rmtree ("confs") - os.makedirs ("confs") - os.chdir(cwd) - - print('rid.py:post_enhc:gmx_split_cmd', gmx_split_cmd) - print('rid.py:post_enhc:work path', work_path) - - machine = set_machine(machine_json) - resources = set_resource(machine_json, target="post_enhc") - all_task_relpath = [os.path.relpath(ii, work_path) for ii in all_task] - gmx_split_task = [ Task(command=gmx_split_cmd, task_work_path=ii, outlog='gmx_split.log', errlog='gmx_split.log') for ii in all_task_relpath ] - gmx_split_submission = Submission(work_base=work_path, resources=resources, batch=machine, task_list=gmx_split_task) - gmx_split_submission.run_submission() - - for ii in range(numb_walkers) : - walker_path = work_path + make_walker_name(ii) + "/" - angles = np.loadtxt (walker_path + enhc_out_plm) - np.savetxt (walker_path + enhc_out_angle, angles[:,1:], fmt="%.6f") - print("Post process of enhanced sampling finished.") - - def run_enhc (iter_index, json_file, machine_json, @@ -233,14 +187,60 @@ def run_enhc (iter_index, print('run_enhc:all_task:', all_task) print('run_enhc:all_task_basedir:', all_task_basedir) - machine = set_machine(machine_json) + batch = set_batch(machine_json, target="enhcMD") resources = set_resource(machine_json, target="enhcMD") gmx_prep_task = [ Task(command=gmx_prep_cmd, task_work_path=ii, outlog='gmx_grompp.log', errlog='gmx_grompp.log') for ii in all_task_basedir ] - gmx_prep_submission = Submission(work_base=work_path, resources=resources, batch=machine, task_list=gmx_prep_task) + gmx_prep_submission = Submission(work_base=work_path, resources=resources, batch=batch, task_list=gmx_prep_task) gmx_prep_submission.run_submission() gmx_run_task = [ Task(command=gmx_run_cmd, task_work_path=ii, outlog='gmx_mdrun.log', errlog='gmx_mdrun.log') for ii in all_task_basedir ] - gmx_run_submission = Submission(work_base=work_path, resources=resources, batch=machine, task_list=gmx_run_task) + gmx_run_submission = Submission(work_base=work_path, resources=resources, batch=batch, task_list=gmx_run_task) gmx_run_submission.run_submission() + + +def post_enhc (iter_index, + json_file, + machine_json, + base_dir="./") : + base_dir = os.path.abspath(base_dir) + "/" + iter_name = make_iter_name (iter_index) + work_path = base_dir + iter_name + "/" + enhc_name + "/" + json_file = os.path.abspath(json_file) + json_file = os.path.abspath(json_file) + fp = open (json_file, 'r') + jdata = json.load (fp) + fp.close() + gmx_split = jdata["gmx_split_traj"] + gmx_split_log = "gmx_split.log" + gmx_split_cmd = cmd_append_log (gmx_split, gmx_split_log) + + all_task = list(filter(lambda x:os.path.isdir(x), glob.glob(work_path + "/[0-9]*[0-9]"))) + all_task.sort() + + cwd = os.getcwd() + numb_walkers = jdata["numb_walkers"] + for ii in range(numb_walkers) : + walker_path = work_path + make_walker_name(ii) + "/" + os.chdir(walker_path) + if os.path.isdir ("confs") : + shutil.rmtree ("confs") + os.makedirs ("confs") + os.chdir(cwd) + + print('rid.py:post_enhc:gmx_split_cmd', gmx_split_cmd) + print('rid.py:post_enhc:work path', work_path) + + batch = set_batch(machine_json, target="post_enhc") + resources = set_resource(machine_json, target="post_enhc") + all_task_relpath = [os.path.relpath(ii, work_path) for ii in all_task] + gmx_split_task = [ Task(command=gmx_split_cmd, task_work_path=ii, outlog='gmx_split.log', errlog='gmx_split.log') for ii in all_task_relpath ] + gmx_split_submission = Submission(work_base=work_path, resources=resources, batch=batch, task_list=gmx_split_task) + gmx_split_submission.run_submission() + + for ii in range(numb_walkers) : + walker_path = work_path + make_walker_name(ii) + "/" + angles = np.loadtxt (walker_path + enhc_out_plm) + np.savetxt (walker_path + enhc_out_angle, angles[:,1:], fmt="%.6f") + print("Post process of enhanced sampling finished.") diff --git a/rid/lib/machine.py b/rid/lib/machine.py new file mode 100644 index 00000000..5c1aef7d --- /dev/null +++ b/rid/lib/machine.py @@ -0,0 +1,27 @@ +import json + +from dpdispatcher.lazy_local_context import LazyLocalContext +from dpdispatcher.submission import Resources +from dpdispatcher.pbs import PBS +from dpdispatcher.slurm import Slurm +from dpdispatcher.batch_object import BatchObject, Machine + +def set_resource(json_file, target='enhcMD'): + fp = open (json_file, 'r') + jdata = json.load (fp) + fp.close() + resource_dict = jdata[target]["resources"] + return Resources(**resource_dict) + +def set_batch(json_file, target="enhcMD"): + fp = open (json_file, 'r') + jdata = json.load (fp) + fp.close() + batch_dict = jdata[target]["batch"] + batch_dict["batch_type"] = batch_dict["batch_type"].lower() + return BatchObject(jdata=batch_dict) + + + +if __name__ == "__main__": + set_batch("/home/dongdong/wyz/rid-kit/examples/machine.json", "cmpf") \ No newline at end of file diff --git a/rid/lib/utils.py b/rid/lib/utils.py index 719d76f5..6a737bd3 100644 --- a/rid/lib/utils.py +++ b/rid/lib/utils.py @@ -1,15 +1,10 @@ import re, os, shutil, logging, json, datetime, glob -from dpdispatcher.lazy_local_context import LazyLocalContext -from dpdispatcher.submission import Task, Resources -from dpdispatcher.pbs import PBS -from dpdispatcher.slurm import Slurm iter_format = "%06d" walker_format = "%03d" task_format = "%02d" log_iter_head = "iter " + iter_format + " task " + task_format + ": " - def make_iter_name(iter_index): return "iter." + (iter_format % iter_index) @@ -80,23 +75,6 @@ def cmd_append_log (cmd, ret = ret + " 2> " + log_file return ret -def set_resource(json_file, target='enhcMD'): - fp = open (json_file, 'r') - jdata = json.load (fp) - fp.close() - args_dir = jdata[target] - return Resources(**args_dir, queue_name=jdata['queue_name'], if_cuda_multi_devices=jdata['if_cuda_multi_devices']) - -def set_machine(json_file): - fp = open (json_file, 'r') - jdata = json.load (fp) - fp.close() - lazy_local_context = LazyLocalContext(local_root='./', work_profile=None) - if jdata["machine_type"] == "Slurm" or jdata["machine_type"] == "slurm": - return Slurm(context=lazy_local_context) - if jdata["machine_type"] == "PBS" or jdata["machine_type"] == "pbs": - return PBS(context=lazy_local_context) - def print_list (tmp, suffix = "") : @@ -170,5 +148,6 @@ def get_checkpoint(record_file): return checkpoint + if __name__ == '__main__': ret = print_list(['we', 'rng', 'edg'], suffix='0') diff --git a/rid/resMD.py b/rid/resMD.py index 09ae1c21..8ad9e6c9 100644 --- a/rid/resMD.py +++ b/rid/resMD.py @@ -1,7 +1,6 @@ import os, json, glob, shutil import numpy as np from rid.lib.utils import create_path, replace, make_iter_name, make_walker_name, checkfile, log_task, cmd_append_log -from rid.lib.utils import set_resource, set_machine from rid.lib.gen.gen_mdp import make_grompp from rid.lib.gen.gen_plumed import make_res_templ_plumed, conf_res_plumed from rid.lib.gen.gen_shell import gen_res_shell @@ -12,8 +11,8 @@ from rid.lib.cmpf import cmpf from rid.lib import LIB_PATH -from dpdispatcher.lazy_local_context import LazyLocalContext -from dpdispatcher.submission import Submission, Job, Task, Resources +from rid.lib.machine import set_resource, set_batch +from dpdispatcher.submission import Submission, Job, Task res_plm="plumed.res.dat" res_name="01.resMD" @@ -267,14 +266,14 @@ def run_res (iter_index, all_task_basedir = [os.path.relpath(ii, res_path) for ii in all_task] res_resources = set_resource(machine_json, target="resMD") - machine = set_machine(machine_json) + batch = set_batch(machine_json, target="resMD") gmx_prep_task = [ Task(command=gmx_prep_cmd, task_work_path=ii, outlog='gmx_grompp.log', errlog='gmx_grompp.log') for ii in all_task_basedir ] - gmx_prep_submission = Submission(work_base=res_path, resources=res_resources, batch=machine, task_list=gmx_prep_task) + gmx_prep_submission = Submission(work_base=res_path, resources=res_resources, batch=batch, task_list=gmx_prep_task) gmx_prep_submission.run_submission() gmx_run_task = [ Task(command=gmx_run_cmd, task_work_path=ii, outlog='gmx_mdrun.log', errlog='gmx_mdrun.log') for ii in all_task_basedir ] - gmx_run_submission = Submission(work_base=res_path, resources=res_resources, batch=machine, task_list=gmx_run_task) + gmx_run_submission = Submission(work_base=res_path, resources=res_resources, batch=batch, task_list=gmx_run_task) gmx_run_submission.run_submission() @@ -320,10 +319,10 @@ def post_res (iter_index, print("rid.post_res.post_res:cmpf_cmd:", cmpf_cmd) cmpf_resources = set_resource(machine_json, target="cmpf") - machine = set_machine(machine_json) + batch = set_batch(machine_json, target="cmpf") cmpf_task = [ Task(command=cmpf_cmd, task_work_path="{}".format(ii), outlog=cmpf_log, errlog=cmpf_log) for ii in all_task_reldir ] - cmpf_submission = Submission(work_base=res_path, resources=cmpf_resources, batch=machine, task_list=cmpf_task) + cmpf_submission = Submission(work_base=res_path, resources=cmpf_resources, batch=batch, task_list=cmpf_task) cmpf_submission.run_submission() print('cmpf done') diff --git a/rid/train.py b/rid/train.py index 4463c29d..2508a884 100644 --- a/rid/train.py +++ b/rid/train.py @@ -1,11 +1,11 @@ import os, json, glob, shutil from rid.lib.utils import create_path from rid.lib.utils import log_task -from rid.lib.utils import make_iter_name, make_walker_name, cmd_append_log, set_resource, set_machine +from rid.lib.utils import make_iter_name, make_walker_name, cmd_append_log from rid.lib.cal_cv_dim import cal_cv_dim from rid.lib.nn import NN_PATH -from dpdispatcher.lazy_local_context import LazyLocalContext +from rid.lib.machine import set_resource, set_batch from dpdispatcher.submission import Submission, Job, Task enhc_name="00.enhcMD" @@ -176,18 +176,15 @@ def run_train (iter_index, print('lib.modeling.run_train:train_path:', train_path) print('lib.modeling.run_train:task_dirs:', task_dirs) - # lazy_local_context = LazyLocalContext(local_root='./', work_profile=None) - # pbs = PBS(context=lazy_local_context) - # slurm = Slurm(context=lazy_local_context) resources = set_resource(machine_json, target="train") - machine = set_machine(machine_json) + batch = set_batch(machine_json, target="train") train_task = [ Task(command=train_cmd, task_work_path=ii, outlog='train.log', errlog='train.log') for ii in task_dirs ] - train_submission = Submission(work_base=train_path, resources=resources, batch=machine, task_list=train_task) + train_submission = Submission(work_base=train_path, resources=resources, batch=batch, task_list=train_task) train_submission.run_submission() freez_task = [ Task(command=freez_cmd, task_work_path=ii, outlog='freeze.log', errlog='freeze.log') for ii in task_dirs ] - freez_submission = Submission(work_base=train_path, resources=resources, batch=machine, task_list=freez_task) + freez_submission = Submission(work_base=train_path, resources=resources, batch=batch, task_list=freez_task) freez_submission.run_submission() os.chdir(train_path) From d16f60a06c72e03c1ef1956c1b60b5aa112f0780 Mon Sep 17 00:00:00 2001 From: Dead-fisher <1800011721@pku.edu.cn> Date: Wed, 26 May 2021 17:15:59 +0800 Subject: [PATCH 22/93] local run --- .gitignore | 7 ++- examples/{ => jsons}/cv.json | 0 examples/jsons/local.json | 89 +++++++++++++++++++++++++++++ examples/jsons/machine.json | 89 +++++++++++++++++++++++++++++ examples/{ => jsons}/rid.json | 2 + examples/machine.json | 46 --------------- rid/enhcMD.py | 104 +++++++++++++++++----------------- rid/lib/machine.py | 27 +++++++++ rid/lib/utils.py | 23 +------- rid/resMD.py | 15 +++-- rid/train.py | 13 ++--- 11 files changed, 278 insertions(+), 137 deletions(-) rename examples/{ => jsons}/cv.json (100%) create mode 100644 examples/jsons/local.json create mode 100644 examples/jsons/machine.json rename examples/{ => jsons}/rid.json (98%) delete mode 100644 examples/machine.json create mode 100644 rid/lib/machine.py diff --git a/.gitignore b/.gitignore index 11a7a317..ef2b211c 100644 --- a/.gitignore +++ b/.gitignore @@ -9,6 +9,11 @@ build .gitignore rid/old markdown.py -examples +examples/__pycache__ +examples/logs +examples/test* +examples/*.slurm +examples/context.py +examples/dpdisp.log tests rid.egg-info diff --git a/examples/cv.json b/examples/jsons/cv.json similarity index 100% rename from examples/cv.json rename to examples/jsons/cv.json diff --git a/examples/jsons/local.json b/examples/jsons/local.json new file mode 100644 index 00000000..8fce76fd --- /dev/null +++ b/examples/jsons/local.json @@ -0,0 +1,89 @@ +{ + "_comment": "system resources", + + + "enhcMD": { + "batch":{ + "batch_type": "shell", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": null, + "number_node": null, + "cpu_per_node": null, + "gpu_per_node": 1, + "group_size": 1, + "if_cuda_multi_devices": false + } + }, + + "post_enhc": { + "batch":{ + "batch_type": "shell", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": null, + "number_node": null, + "cpu_per_node": null, + "gpu_per_node": 0, + "group_size": 1, + "if_cuda_multi_devices": false + } + }, + + "resMD": { + "batch":{ + "batch_type": "shell", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": null, + "number_node": null, + "cpu_per_node": null, + "gpu_per_node": 1, + "group_size": 10, + "if_cuda_multi_devices": false + } + }, + + "cmpf": { + "batch":{ + "batch_type": "shell", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": null, + "number_node": null, + "cpu_per_node": null, + "gpu_per_node": 0, + "group_size": 1000, + "if_cuda_multi_devices": false + } + }, + + "train": { + "batch":{ + "batch_type": "shell", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": null, + "number_node": null, + "cpu_per_node": null, + "gpu_per_node": 1, + "group_size": 1, + "if_cuda_multi_devices": false + } + } +} \ No newline at end of file diff --git a/examples/jsons/machine.json b/examples/jsons/machine.json new file mode 100644 index 00000000..43a4ea8b --- /dev/null +++ b/examples/jsons/machine.json @@ -0,0 +1,89 @@ +{ + "_comment": "system resources", + + + "enhcMD": { + "batch":{ + "batch_type": "slurm", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": "GPU_2080Ti", + "number_node": 1, + "cpu_per_node": 8, + "gpu_per_node": 1, + "group_size": 1, + "if_cuda_multi_devices": false + } + }, + + "post_enhc": { + "batch":{ + "batch_type": "slurm", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": "GPU_2080Ti", + "number_node": 1, + "cpu_per_node": 4, + "gpu_per_node": 0, + "group_size": 1, + "if_cuda_multi_devices": false + } + }, + + "resMD": { + "batch":{ + "batch_type": "slurm", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": "GPU_2080Ti", + "number_node": 1, + "cpu_per_node": 8, + "gpu_per_node": 1, + "group_size": 10, + "if_cuda_multi_devices": false + } + }, + + "cmpf": { + "batch":{ + "batch_type": "shell", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": null, + "number_node": null, + "cpu_per_node": null, + "gpu_per_node": 0, + "group_size": 1000, + "if_cuda_multi_devices": false + } + }, + + "train": { + "batch":{ + "batch_type": "slurm", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": "GPU_2080Ti", + "number_node": 1, + "cpu_per_node": 8, + "gpu_per_node": 1, + "group_size": 1, + "if_cuda_multi_devices": false + } + } +} \ No newline at end of file diff --git a/examples/rid.json b/examples/jsons/rid.json similarity index 98% rename from examples/rid.json rename to examples/jsons/rid.json index f13e359c..66ed94dd 100644 --- a/examples/rid.json +++ b/examples/jsons/rid.json @@ -59,6 +59,8 @@ "res_decay_steps": 120, "res_decay_rate": 0.96, "train_thread": 8, + + "cleanup": false, "_comment": "That's all" } diff --git a/examples/machine.json b/examples/machine.json deleted file mode 100644 index 488dd440..00000000 --- a/examples/machine.json +++ /dev/null @@ -1,46 +0,0 @@ -{ - "_comment": "system resources", - "machine_type": "Slurm", - "queue_name": "GPU_2080Ti", - "cleanup": true, - - "enhcMD": { - "number_node": 1, - "cpu_per_node": 8, - "gpu_per_node": 1, - "group_size": 1 - }, - - "post_enhc": { - "number_node": 1, - "cpu_per_node": 4, - "gpu_per_node": 0, - "group_size": 1 - }, - - "resMD": { - "number_node": 1, - "cpu_per_node": 8, - "gpu_per_node": 1, - "group_size": 10 - }, - - "cmpf": { - "number_node": 1, - "cpu_per_node": 2, - "gpu_per_node": 0, - "group_size": 1000 - }, - - "train": { - "number_node": 1, - "cpu_per_node": 8, - "gpu_per_node": 1, - "group_size": 1 - }, - - "if_cuda_multi_devices": false, - "export_sources": [ - "PATH=/home/dongdong/gromacs-dp-rid/bin:$PATH" - ] -} \ No newline at end of file diff --git a/rid/enhcMD.py b/rid/enhcMD.py index 687deb05..f5a03fe7 100644 --- a/rid/enhcMD.py +++ b/rid/enhcMD.py @@ -5,7 +5,7 @@ from rid.lib.utils import make_iter_name from rid.lib.utils import make_walker_name from rid.lib.utils import checkfile -from rid.lib.utils import cmd_append_log, set_resource, set_machine, log_task +from rid.lib.utils import cmd_append_log, log_task from rid.lib.gen.gen_mdp import make_grompp from rid.lib.gen.gen_plumed import make_plumed @@ -13,8 +13,8 @@ from rid.lib.cal_cv_dim import cal_cv_dim from rid.lib.cmpf import cmpf -from dpdispatcher.submission import Submission, Job, Task, Resources -from dpdispatcher.lazy_local_context import LazyLocalContext +from rid.lib.machine import set_resource, set_batch +from dpdispatcher.submission import Submission, Job, Task enhc_name="00.enhcMD" enhc_plm="plumed.dat" @@ -149,52 +149,6 @@ def make_enhc (iter_index, print("Enhanced sampling has prepared.") -def post_enhc (iter_index, - json_file, - machine_json, - base_dir="./") : - base_dir = os.path.abspath(base_dir) + "/" - iter_name = make_iter_name (iter_index) - work_path = base_dir + iter_name + "/" + enhc_name + "/" - json_file = os.path.abspath(json_file) - json_file = os.path.abspath(json_file) - fp = open (json_file, 'r') - jdata = json.load (fp) - fp.close() - gmx_split = jdata["gmx_split_traj"] - gmx_split_log = "gmx_split.log" - gmx_split_cmd = cmd_append_log (gmx_split, gmx_split_log) - - all_task = list(filter(lambda x:os.path.isdir(x), glob.glob(work_path + "/[0-9]*[0-9]"))) - all_task.sort() - - cwd = os.getcwd() - numb_walkers = jdata["numb_walkers"] - for ii in range(numb_walkers) : - walker_path = work_path + make_walker_name(ii) + "/" - os.chdir(walker_path) - if os.path.isdir ("confs") : - shutil.rmtree ("confs") - os.makedirs ("confs") - os.chdir(cwd) - - print('rid.py:post_enhc:gmx_split_cmd', gmx_split_cmd) - print('rid.py:post_enhc:work path', work_path) - - machine = set_machine(machine_json) - resources = set_resource(machine_json, target="post_enhc") - all_task_relpath = [os.path.relpath(ii, work_path) for ii in all_task] - gmx_split_task = [ Task(command=gmx_split_cmd, task_work_path=ii, outlog='gmx_split.log', errlog='gmx_split.log') for ii in all_task_relpath ] - gmx_split_submission = Submission(work_base=work_path, resources=resources, batch=machine, task_list=gmx_split_task) - gmx_split_submission.run_submission() - - for ii in range(numb_walkers) : - walker_path = work_path + make_walker_name(ii) + "/" - angles = np.loadtxt (walker_path + enhc_out_plm) - np.savetxt (walker_path + enhc_out_angle, angles[:,1:], fmt="%.6f") - print("Post process of enhanced sampling finished.") - - def run_enhc (iter_index, json_file, machine_json, @@ -233,14 +187,60 @@ def run_enhc (iter_index, print('run_enhc:all_task:', all_task) print('run_enhc:all_task_basedir:', all_task_basedir) - machine = set_machine(machine_json) + batch = set_batch(machine_json, target="enhcMD") resources = set_resource(machine_json, target="enhcMD") gmx_prep_task = [ Task(command=gmx_prep_cmd, task_work_path=ii, outlog='gmx_grompp.log', errlog='gmx_grompp.log') for ii in all_task_basedir ] - gmx_prep_submission = Submission(work_base=work_path, resources=resources, batch=machine, task_list=gmx_prep_task) + gmx_prep_submission = Submission(work_base=work_path, resources=resources, batch=batch, task_list=gmx_prep_task) gmx_prep_submission.run_submission() gmx_run_task = [ Task(command=gmx_run_cmd, task_work_path=ii, outlog='gmx_mdrun.log', errlog='gmx_mdrun.log') for ii in all_task_basedir ] - gmx_run_submission = Submission(work_base=work_path, resources=resources, batch=machine, task_list=gmx_run_task) + gmx_run_submission = Submission(work_base=work_path, resources=resources, batch=batch, task_list=gmx_run_task) gmx_run_submission.run_submission() + + +def post_enhc (iter_index, + json_file, + machine_json, + base_dir="./") : + base_dir = os.path.abspath(base_dir) + "/" + iter_name = make_iter_name (iter_index) + work_path = base_dir + iter_name + "/" + enhc_name + "/" + json_file = os.path.abspath(json_file) + json_file = os.path.abspath(json_file) + fp = open (json_file, 'r') + jdata = json.load (fp) + fp.close() + gmx_split = jdata["gmx_split_traj"] + gmx_split_log = "gmx_split.log" + gmx_split_cmd = cmd_append_log (gmx_split, gmx_split_log) + + all_task = list(filter(lambda x:os.path.isdir(x), glob.glob(work_path + "/[0-9]*[0-9]"))) + all_task.sort() + + cwd = os.getcwd() + numb_walkers = jdata["numb_walkers"] + for ii in range(numb_walkers) : + walker_path = work_path + make_walker_name(ii) + "/" + os.chdir(walker_path) + if os.path.isdir ("confs") : + shutil.rmtree ("confs") + os.makedirs ("confs") + os.chdir(cwd) + + print('rid.py:post_enhc:gmx_split_cmd', gmx_split_cmd) + print('rid.py:post_enhc:work path', work_path) + + batch = set_batch(machine_json, target="post_enhc") + resources = set_resource(machine_json, target="post_enhc") + all_task_relpath = [os.path.relpath(ii, work_path) for ii in all_task] + gmx_split_task = [ Task(command=gmx_split_cmd, task_work_path=ii, outlog='gmx_split.log', errlog='gmx_split.log') for ii in all_task_relpath ] + gmx_split_submission = Submission(work_base=work_path, resources=resources, batch=batch, task_list=gmx_split_task) + gmx_split_submission.run_submission() + + for ii in range(numb_walkers) : + walker_path = work_path + make_walker_name(ii) + "/" + angles = np.loadtxt (walker_path + enhc_out_plm) + np.savetxt (walker_path + enhc_out_angle, angles[:,1:], fmt="%.6f") + print("Post process of enhanced sampling finished.") diff --git a/rid/lib/machine.py b/rid/lib/machine.py new file mode 100644 index 00000000..5c1aef7d --- /dev/null +++ b/rid/lib/machine.py @@ -0,0 +1,27 @@ +import json + +from dpdispatcher.lazy_local_context import LazyLocalContext +from dpdispatcher.submission import Resources +from dpdispatcher.pbs import PBS +from dpdispatcher.slurm import Slurm +from dpdispatcher.batch_object import BatchObject, Machine + +def set_resource(json_file, target='enhcMD'): + fp = open (json_file, 'r') + jdata = json.load (fp) + fp.close() + resource_dict = jdata[target]["resources"] + return Resources(**resource_dict) + +def set_batch(json_file, target="enhcMD"): + fp = open (json_file, 'r') + jdata = json.load (fp) + fp.close() + batch_dict = jdata[target]["batch"] + batch_dict["batch_type"] = batch_dict["batch_type"].lower() + return BatchObject(jdata=batch_dict) + + + +if __name__ == "__main__": + set_batch("/home/dongdong/wyz/rid-kit/examples/machine.json", "cmpf") \ No newline at end of file diff --git a/rid/lib/utils.py b/rid/lib/utils.py index 719d76f5..6a737bd3 100644 --- a/rid/lib/utils.py +++ b/rid/lib/utils.py @@ -1,15 +1,10 @@ import re, os, shutil, logging, json, datetime, glob -from dpdispatcher.lazy_local_context import LazyLocalContext -from dpdispatcher.submission import Task, Resources -from dpdispatcher.pbs import PBS -from dpdispatcher.slurm import Slurm iter_format = "%06d" walker_format = "%03d" task_format = "%02d" log_iter_head = "iter " + iter_format + " task " + task_format + ": " - def make_iter_name(iter_index): return "iter." + (iter_format % iter_index) @@ -80,23 +75,6 @@ def cmd_append_log (cmd, ret = ret + " 2> " + log_file return ret -def set_resource(json_file, target='enhcMD'): - fp = open (json_file, 'r') - jdata = json.load (fp) - fp.close() - args_dir = jdata[target] - return Resources(**args_dir, queue_name=jdata['queue_name'], if_cuda_multi_devices=jdata['if_cuda_multi_devices']) - -def set_machine(json_file): - fp = open (json_file, 'r') - jdata = json.load (fp) - fp.close() - lazy_local_context = LazyLocalContext(local_root='./', work_profile=None) - if jdata["machine_type"] == "Slurm" or jdata["machine_type"] == "slurm": - return Slurm(context=lazy_local_context) - if jdata["machine_type"] == "PBS" or jdata["machine_type"] == "pbs": - return PBS(context=lazy_local_context) - def print_list (tmp, suffix = "") : @@ -170,5 +148,6 @@ def get_checkpoint(record_file): return checkpoint + if __name__ == '__main__': ret = print_list(['we', 'rng', 'edg'], suffix='0') diff --git a/rid/resMD.py b/rid/resMD.py index 09ae1c21..8ad9e6c9 100644 --- a/rid/resMD.py +++ b/rid/resMD.py @@ -1,7 +1,6 @@ import os, json, glob, shutil import numpy as np from rid.lib.utils import create_path, replace, make_iter_name, make_walker_name, checkfile, log_task, cmd_append_log -from rid.lib.utils import set_resource, set_machine from rid.lib.gen.gen_mdp import make_grompp from rid.lib.gen.gen_plumed import make_res_templ_plumed, conf_res_plumed from rid.lib.gen.gen_shell import gen_res_shell @@ -12,8 +11,8 @@ from rid.lib.cmpf import cmpf from rid.lib import LIB_PATH -from dpdispatcher.lazy_local_context import LazyLocalContext -from dpdispatcher.submission import Submission, Job, Task, Resources +from rid.lib.machine import set_resource, set_batch +from dpdispatcher.submission import Submission, Job, Task res_plm="plumed.res.dat" res_name="01.resMD" @@ -267,14 +266,14 @@ def run_res (iter_index, all_task_basedir = [os.path.relpath(ii, res_path) for ii in all_task] res_resources = set_resource(machine_json, target="resMD") - machine = set_machine(machine_json) + batch = set_batch(machine_json, target="resMD") gmx_prep_task = [ Task(command=gmx_prep_cmd, task_work_path=ii, outlog='gmx_grompp.log', errlog='gmx_grompp.log') for ii in all_task_basedir ] - gmx_prep_submission = Submission(work_base=res_path, resources=res_resources, batch=machine, task_list=gmx_prep_task) + gmx_prep_submission = Submission(work_base=res_path, resources=res_resources, batch=batch, task_list=gmx_prep_task) gmx_prep_submission.run_submission() gmx_run_task = [ Task(command=gmx_run_cmd, task_work_path=ii, outlog='gmx_mdrun.log', errlog='gmx_mdrun.log') for ii in all_task_basedir ] - gmx_run_submission = Submission(work_base=res_path, resources=res_resources, batch=machine, task_list=gmx_run_task) + gmx_run_submission = Submission(work_base=res_path, resources=res_resources, batch=batch, task_list=gmx_run_task) gmx_run_submission.run_submission() @@ -320,10 +319,10 @@ def post_res (iter_index, print("rid.post_res.post_res:cmpf_cmd:", cmpf_cmd) cmpf_resources = set_resource(machine_json, target="cmpf") - machine = set_machine(machine_json) + batch = set_batch(machine_json, target="cmpf") cmpf_task = [ Task(command=cmpf_cmd, task_work_path="{}".format(ii), outlog=cmpf_log, errlog=cmpf_log) for ii in all_task_reldir ] - cmpf_submission = Submission(work_base=res_path, resources=cmpf_resources, batch=machine, task_list=cmpf_task) + cmpf_submission = Submission(work_base=res_path, resources=cmpf_resources, batch=batch, task_list=cmpf_task) cmpf_submission.run_submission() print('cmpf done') diff --git a/rid/train.py b/rid/train.py index 4463c29d..2508a884 100644 --- a/rid/train.py +++ b/rid/train.py @@ -1,11 +1,11 @@ import os, json, glob, shutil from rid.lib.utils import create_path from rid.lib.utils import log_task -from rid.lib.utils import make_iter_name, make_walker_name, cmd_append_log, set_resource, set_machine +from rid.lib.utils import make_iter_name, make_walker_name, cmd_append_log from rid.lib.cal_cv_dim import cal_cv_dim from rid.lib.nn import NN_PATH -from dpdispatcher.lazy_local_context import LazyLocalContext +from rid.lib.machine import set_resource, set_batch from dpdispatcher.submission import Submission, Job, Task enhc_name="00.enhcMD" @@ -176,18 +176,15 @@ def run_train (iter_index, print('lib.modeling.run_train:train_path:', train_path) print('lib.modeling.run_train:task_dirs:', task_dirs) - # lazy_local_context = LazyLocalContext(local_root='./', work_profile=None) - # pbs = PBS(context=lazy_local_context) - # slurm = Slurm(context=lazy_local_context) resources = set_resource(machine_json, target="train") - machine = set_machine(machine_json) + batch = set_batch(machine_json, target="train") train_task = [ Task(command=train_cmd, task_work_path=ii, outlog='train.log', errlog='train.log') for ii in task_dirs ] - train_submission = Submission(work_base=train_path, resources=resources, batch=machine, task_list=train_task) + train_submission = Submission(work_base=train_path, resources=resources, batch=batch, task_list=train_task) train_submission.run_submission() freez_task = [ Task(command=freez_cmd, task_work_path=ii, outlog='freeze.log', errlog='freeze.log') for ii in task_dirs ] - freez_submission = Submission(work_base=train_path, resources=resources, batch=machine, task_list=freez_task) + freez_submission = Submission(work_base=train_path, resources=resources, batch=batch, task_list=freez_task) freez_submission.run_submission() os.chdir(train_path) From d8bc5cd449f49f80077cc41f5353f03a4d9693fc Mon Sep 17 00:00:00 2001 From: Dead-fisher <1800011721@pku.edu.cn> Date: Thu, 27 May 2021 00:56:42 +0800 Subject: [PATCH 23/93] add unittest --- .gitignore | 8 +- rid/__init__.py | 1 + rid/gen_rid.py | 2 +- tests/benchmark_case/000/angle.rad.out | 4 + .../000/benchmark.sel.angle.out | 1 + tests/benchmark_case/000/benchmark.sel.out | 1 + tests/benchmark_case/000/graph.000.pb | Bin 0 -> 506772 bytes tests/benchmark_case/000/graph.001.pb | Bin 0 -> 506772 bytes tests/benchmark_json/cv.json | 18 + tests/benchmark_json/cv_make_res.json | 15 + tests/benchmark_json/cv_post_res.json | 15 + tests/benchmark_json/machine.json | 89 ++ tests/benchmark_json/rid.json | 68 + tests/benchmark_json/rid_make_res.json | 32 + tests/benchmark_json/rid_not_enough.json | 7 + tests/benchmark_json/rid_test_train.json | 42 + tests/benchmark_mol/conf0.gro | 1174 +++++++++++++++++ tests/benchmark_mol/conf1.gro | 1174 +++++++++++++++++ tests/benchmark_mol/conf2.gro | 1174 +++++++++++++++++ tests/benchmark_mol/conf3.gro | 1174 +++++++++++++++++ tests/benchmark_mol/grompp.mdp | 171 +++ tests/benchmark_mol/topol.top | 238 ++++ tests/context.py | 3 + tests/test_cal_cv.py | 25 + tests/test_case/case_utils/machine.json | 52 + tests/test_case/case_utils/record.txt | 2 + tests/test_case/case_utils/rid_foo.txt | 1 + tests/test_case/case_utils/rid_foo2.txt | 0 .../case_utils/sub_dir/test_file.txt | 0 .../case_utils/sub_dir/test_file_2.txt | 0 .../case_utils/sub_dir_2/test_file.txt | 1 + tests/test_gen_rid.py | 47 + tests/test_lib_gen.py | 41 + tests/test_lib_machine.py | 33 + tests/test_lib_make.py | 138 ++ tests/test_lib_std.py | 68 + tests/test_lib_utils.py | 116 ++ tests/test_make_enhc.py | 114 ++ tests/test_make_res.py | 86 ++ tests/test_make_train.py | 82 ++ tests/test_post_enhc.py | 66 + tests/test_post_res.py | 71 + tests/test_run_enhc.py | 88 ++ tests/test_run_res.py | 60 + tests/test_run_train.py | 94 ++ 45 files changed, 6592 insertions(+), 4 deletions(-) create mode 100644 tests/benchmark_case/000/angle.rad.out create mode 100644 tests/benchmark_case/000/benchmark.sel.angle.out create mode 100644 tests/benchmark_case/000/benchmark.sel.out create mode 100644 tests/benchmark_case/000/graph.000.pb create mode 100644 tests/benchmark_case/000/graph.001.pb create mode 100644 tests/benchmark_json/cv.json create mode 100644 tests/benchmark_json/cv_make_res.json create mode 100644 tests/benchmark_json/cv_post_res.json create mode 100644 tests/benchmark_json/machine.json create mode 100644 tests/benchmark_json/rid.json create mode 100644 tests/benchmark_json/rid_make_res.json create mode 100644 tests/benchmark_json/rid_not_enough.json create mode 100644 tests/benchmark_json/rid_test_train.json create mode 100644 tests/benchmark_mol/conf0.gro create mode 100644 tests/benchmark_mol/conf1.gro create mode 100644 tests/benchmark_mol/conf2.gro create mode 100644 tests/benchmark_mol/conf3.gro create mode 100644 tests/benchmark_mol/grompp.mdp create mode 100644 tests/benchmark_mol/topol.top create mode 100644 tests/context.py create mode 100644 tests/test_cal_cv.py create mode 100644 tests/test_case/case_utils/machine.json create mode 100644 tests/test_case/case_utils/record.txt create mode 100644 tests/test_case/case_utils/rid_foo.txt create mode 100644 tests/test_case/case_utils/rid_foo2.txt create mode 100644 tests/test_case/case_utils/sub_dir/test_file.txt create mode 100644 tests/test_case/case_utils/sub_dir/test_file_2.txt create mode 100644 tests/test_case/case_utils/sub_dir_2/test_file.txt create mode 100644 tests/test_gen_rid.py create mode 100644 tests/test_lib_gen.py create mode 100644 tests/test_lib_machine.py create mode 100644 tests/test_lib_make.py create mode 100644 tests/test_lib_std.py create mode 100644 tests/test_lib_utils.py create mode 100644 tests/test_make_enhc.py create mode 100644 tests/test_make_res.py create mode 100644 tests/test_make_train.py create mode 100644 tests/test_post_enhc.py create mode 100644 tests/test_post_res.py create mode 100644 tests/test_run_enhc.py create mode 100644 tests/test_run_res.py create mode 100644 tests/test_run_train.py diff --git a/.gitignore b/.gitignore index ef2b211c..9e5d3133 100644 --- a/.gitignore +++ b/.gitignore @@ -1,8 +1,7 @@ __pycache__ *.pyc .nfs* -ridkit.egg-info -tests/__pycache__ +rid.egg-info *.egg dist build @@ -15,5 +14,8 @@ examples/test* examples/*.slurm examples/context.py examples/dpdisp.log -tests +example_for_plumed +tests/dpdisp.log +tests/scrip_tt.py +tests/__pycache__ rid.egg-info diff --git a/rid/__init__.py b/rid/__init__.py index a92f1f35..19c879ce 100644 --- a/rid/__init__.py +++ b/rid/__init__.py @@ -2,3 +2,4 @@ ROOT_PATH=__path__[0] NAME = "ridkit" sys.path.append(ROOT_PATH) +from rid.gen_rid import gen_rid \ No newline at end of file diff --git a/rid/gen_rid.py b/rid/gen_rid.py index 10db5deb..c90ec92a 100644 --- a/rid/gen_rid.py +++ b/rid/gen_rid.py @@ -1,5 +1,5 @@ import os, glob, json -from ridkit.lib.utils import create_path +from rid.lib.utils import create_path def gen_rid (out_dir, mol_dir, rid_json) : mol_dir = os.path.abspath(mol_dir) + "/" diff --git a/tests/benchmark_case/000/angle.rad.out b/tests/benchmark_case/000/angle.rad.out new file mode 100644 index 00000000..c96517a9 --- /dev/null +++ b/tests/benchmark_case/000/angle.rad.out @@ -0,0 +1,4 @@ +-2.429137 2.552929 +-2.503469 2.463779 +-2.429547 2.465544 +-2.397668 2.357936 diff --git a/tests/benchmark_case/000/benchmark.sel.angle.out b/tests/benchmark_case/000/benchmark.sel.angle.out new file mode 100644 index 00000000..3d9e5baf --- /dev/null +++ b/tests/benchmark_case/000/benchmark.sel.angle.out @@ -0,0 +1 @@ +-2.397667999999999910e+00 2.357936000000000032e+00 diff --git a/tests/benchmark_case/000/benchmark.sel.out b/tests/benchmark_case/000/benchmark.sel.out new file mode 100644 index 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+ i: 0 + } + } +} +node { + name: "o_forces/shape" + op: "Const" + attr { + key: "dtype" + value { + type: DT_INT32 + } + } + attr { + key: "value" + value { + tensor { + dtype: DT_INT32 + tensor_shape { + dim { + size: 2 + } + } + tensor_content: "\377\377\377\377\002\000\000\000" + } + } + } +} +node { + name: "o_forces" + op: "Reshape" + input: "stack" + input: "o_forces/shape" + attr { + key: "T" + value { + type: DT_FLOAT + } + } + attr { + key: "Tshape" + value { + type: DT_INT32 + } + } +} +library { +} From df0ded5e6cc9dd9cd8207ee7ee3c030265d0fdca Mon Sep 17 00:00:00 2001 From: Dead-fisher <1800011721@pku.edu.cn> Date: Fri, 4 Jun 2021 02:59:53 +0800 Subject: [PATCH 67/93] update code --- tests/test_gen_rid.py | 3 --- tests/test_lib_gen.py | 4 ---- 2 files changed, 7 deletions(-) diff --git a/tests/test_gen_rid.py b/tests/test_gen_rid.py index cddc4816..e24fcd42 100644 --- a/tests/test_gen_rid.py +++ b/tests/test_gen_rid.py @@ -8,7 +8,6 @@ def setUpClass(cls): if os.path.exists("tmp_rid"): shutil.rmtree("tmp_rid") os.mkdir("tmp_rid/") - pass def setUp(self): self.test_dir = "tmp_rid" @@ -19,10 +18,8 @@ def setUp(self): # self.benchmark_dir = "benchmark_rid" def test_gen_rid(self): - rid.gen_rid(out_dir=self.test_rid_out, mol_dir=self.benchmark_mol_dir, rid_json=self.json_file) self.assertTrue(os.path.exists(self.test_rid_out)) - pass def test_gen_rid_existed(self): self.test_rid_out_exists = "tmp_rid/test_existed" diff --git a/tests/test_lib_gen.py b/tests/test_lib_gen.py index ce1c8283..3e2166cf 100644 --- a/tests/test_lib_gen.py +++ b/tests/test_lib_gen.py @@ -18,10 +18,6 @@ """ class TestMakeNdx(unittest.TestCase): - @classmethod - def setUpClass(cls): - pass - def setUp(self): self.conf = "benchmark_mol/conf0.gro" self.cv_file = "benchmark_json/cv.json" From 2d8a5699de859356e9b17c6fd5a189deedc45283 Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Fri, 4 Jun 2021 12:32:55 +0800 Subject: [PATCH 68/93] Create test.yml --- .github/workflows/test.yml | 27 +++++++++++++++++++++++++++ 1 file changed, 27 insertions(+) create mode 100644 .github/workflows/test.yml diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml new file mode 100644 index 00000000..8c7683ff --- /dev/null +++ b/.github/workflows/test.yml @@ -0,0 +1,27 @@ +name: rid python package test + +on: + - push + - pull_request + +jobs: + build: + runs-on: ubuntu-latest + steps: + - name: rid unittest + - run: cd ./tests + - run: python test_cal_cv.py + - run: python test_gen_rid.py + - run: python test_lib_gen.py + - run: python test_lib_machine.py + - run: python test_lib_make.py + - run: python test_lib_std.py + - run: python test_lib_utils.py + - run: python test_make_enhc.py + - run: python test_make_res.py + - run: python test_make_train.py + - run: python test_post_enhc.py + - run: python test_post_res.py + - run: python test_run_enhc.py + - run: python test_run_res.py + - run: python test_run_train.py From e6fd79e4f54c2d65cb163e7995344176573fe78f Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Fri, 4 Jun 2021 12:36:51 +0800 Subject: [PATCH 69/93] Update test.yml --- .github/workflows/test.yml | 34 +++++++++++++++++----------------- 1 file changed, 17 insertions(+), 17 deletions(-) diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index 8c7683ff..6c7bd184 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -8,20 +8,20 @@ jobs: build: runs-on: ubuntu-latest steps: - - name: rid unittest - - run: cd ./tests - - run: python test_cal_cv.py - - run: python test_gen_rid.py - - run: python test_lib_gen.py - - run: python test_lib_machine.py - - run: python test_lib_make.py - - run: python test_lib_std.py - - run: python test_lib_utils.py - - run: python test_make_enhc.py - - run: python test_make_res.py - - run: python test_make_train.py - - run: python test_post_enhc.py - - run: python test_post_res.py - - run: python test_run_enhc.py - - run: python test_run_res.py - - run: python test_run_train.py + - name: rid unittest + - run: cd ./tests + - run: python test_cal_cv.py + - run: python test_gen_rid.py + - run: python test_lib_gen.py + - run: python test_lib_machine.py + - run: python test_lib_make.py + - run: python test_lib_std.py + - run: python test_lib_utils.py + - run: python test_make_enhc.py + - run: python test_make_res.py + - run: python test_make_train.py + - run: python test_post_enhc.py + - run: python test_post_res.py + - run: python test_run_enhc.py + - run: python test_run_res.py + - run: python test_run_train.py From 7ce9cbcec4b7f4dc42cf3eb4ea0a94ec4c1bd630 Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Fri, 4 Jun 2021 12:42:23 +0800 Subject: [PATCH 70/93] Update test.yml --- .github/workflows/test.yml | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index 6c7bd184..c448a4aa 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -8,6 +8,11 @@ jobs: build: runs-on: ubuntu-latest steps: + - uses: actions/checkout@v2 + - name: Setup Python + uses: actions/setup-python@v2.2.2 + with: + python-version: 3.6 - name: rid unittest - run: cd ./tests - run: python test_cal_cv.py From 83679d388986f4d59e541c22f4f58f3d6be1cf64 Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Fri, 4 Jun 2021 12:46:29 +0800 Subject: [PATCH 71/93] Update test.yml --- .github/workflows/test.yml | 43 +++++++++++++++++++------------------- 1 file changed, 21 insertions(+), 22 deletions(-) diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index c448a4aa..0a911b94 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -8,25 +8,24 @@ jobs: build: runs-on: ubuntu-latest steps: - - uses: actions/checkout@v2 - - name: Setup Python - uses: actions/setup-python@v2.2.2 - with: - python-version: 3.6 - - name: rid unittest - - run: cd ./tests - - run: python test_cal_cv.py - - run: python test_gen_rid.py - - run: python test_lib_gen.py - - run: python test_lib_machine.py - - run: python test_lib_make.py - - run: python test_lib_std.py - - run: python test_lib_utils.py - - run: python test_make_enhc.py - - run: python test_make_res.py - - run: python test_make_train.py - - run: python test_post_enhc.py - - run: python test_post_res.py - - run: python test_run_enhc.py - - run: python test_run_res.py - - run: python test_run_train.py + - uses: actions/checkout@v2 + - name: Setup Python + uses: actions/setup-python@v2.2.2 + with: + python-version: 3.6 + - run: cd ./tests + - run: python test_cal_cv.py + - run: python test_gen_rid.py + - run: python test_lib_gen.py + - run: python test_lib_machine.py + - run: python test_lib_make.py + - run: python test_lib_std.py + - run: python test_lib_utils.py + - run: python test_make_enhc.py + - run: python test_make_res.py + - run: python test_make_train.py + - run: python test_post_enhc.py + - run: python test_post_res.py + - run: python test_run_enhc.py + - run: python test_run_res.py + - run: python test_run_train.py From 02d67aca70d41bba85c63661d3c96e2b2588b06f Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Fri, 4 Jun 2021 12:50:42 +0800 Subject: [PATCH 72/93] Update test.yml --- .github/workflows/test.yml | 34 ++++++++++++++++++---------------- 1 file changed, 18 insertions(+), 16 deletions(-) diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index 0a911b94..eaa09f63 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -13,19 +13,21 @@ jobs: uses: actions/setup-python@v2.2.2 with: python-version: 3.6 - - run: cd ./tests - - run: python test_cal_cv.py - - run: python test_gen_rid.py - - run: python test_lib_gen.py - - run: python test_lib_machine.py - - run: python test_lib_make.py - - run: python test_lib_std.py - - run: python test_lib_utils.py - - run: python test_make_enhc.py - - run: python test_make_res.py - - run: python test_make_train.py - - run: python test_post_enhc.py - - run: python test_post_res.py - - run: python test_run_enhc.py - - run: python test_run_res.py - - run: python test_run_train.py + - run: | + cd ./tests， + python -m unittest +# - run: python test_cal_cv.py +# - run: python test_gen_rid.py +# - run: python test_lib_gen.py +# - run: python test_lib_machine.py +# - run: python test_lib_make.py +# - run: python test_lib_std.py +# - run: python test_lib_utils.py +# - run: python test_make_enhc.py +# - run: python test_make_res.py +# - run: python test_make_train.py +# - run: python test_post_enhc.py +# - run: python test_post_res.py +# - run: python test_run_enhc.py +# - run: python test_run_res.py +# - run: python test_run_train.py From 428bac31512bf9a6263f5d886b0c6a596738adbb Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Fri, 4 Jun 2021 12:52:00 +0800 Subject: [PATCH 73/93] Update test.yml --- .github/workflows/test.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index eaa09f63..a8663f2e 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -14,7 +14,7 @@ jobs: with: python-version: 3.6 - run: | - cd ./tests， + cd ./tests, python -m unittest # - run: python test_cal_cv.py # - run: python test_gen_rid.py From 466c1f9752ee58e5cee52e0c8a6cfe35422e9571 Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Fri, 4 Jun 2021 12:52:35 +0800 Subject: [PATCH 74/93] Update test.yml --- .github/workflows/test.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index a8663f2e..1bdc8f68 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -14,7 +14,7 @@ jobs: with: python-version: 3.6 - run: | - cd ./tests, + cd ./tests python -m unittest # - run: python test_cal_cv.py # - run: python test_gen_rid.py From 898941f8e3225a66a26d804dc9f90d020816583b Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Fri, 4 Jun 2021 14:59:32 +0800 Subject: [PATCH 75/93] Update test.yml --- .github/workflows/test.yml | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index 1bdc8f68..590dcbc5 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -13,6 +13,11 @@ jobs: uses: actions/setup-python@v2.2.2 with: python-version: 3.6 + - name: Setup package + run: | + pip install numpy + pip install sklearn + pip install dpdispatcher - run: | cd ./tests python -m unittest From 71f23431ccbcb51b11761c9cedf79875d3a8e379 Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Fri, 4 Jun 2021 15:10:40 +0800 Subject: [PATCH 76/93] Update test.yml --- .github/workflows/test.yml | 2 ++ 1 file changed, 2 insertions(+) diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index 590dcbc5..27363d88 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -18,6 +18,8 @@ jobs: pip install numpy pip install sklearn pip install dpdispatcher + wget https://github.com/Dead-fisher/rid-kit/releases/download/v1.0/gromacs-dp-rid-0.0.5-float-gpu-Linux-x86_64.sh + sh gromacs-dp-rid-0.0.5-float-gpu-Linux-x86_64.sh - run: | cd ./tests python -m unittest From b44d76aeacf20506f67f7f7e74e912e1e647f4dc Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Fri, 4 Jun 2021 15:17:48 +0800 Subject: [PATCH 77/93] Update test.yml --- .github/workflows/test.yml | 21 +++++++++++++-------- 1 file changed, 13 insertions(+), 8 deletions(-) diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index 27363d88..b9011266 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -15,14 +15,19 @@ jobs: python-version: 3.6 - name: Setup package run: | - pip install numpy - pip install sklearn - pip install dpdispatcher - wget https://github.com/Dead-fisher/rid-kit/releases/download/v1.0/gromacs-dp-rid-0.0.5-float-gpu-Linux-x86_64.sh - sh gromacs-dp-rid-0.0.5-float-gpu-Linux-x86_64.sh - - run: | - cd ./tests - python -m unittest + echo $PATH + pwd + +# wget https://github.com/Dead-fisher/rid-kit/releases/download/v1.0/gromacs-dp-rid-0.0.5-float-gpu-Linux-x86_64.sh +# sh gromacs-dp-rid-0.0.5-float-gpu-Linux-x86_64.sh + +# pip install numpy +# pip install sklearn +# pip install dpdispatcher +# pip insta +# - run: | +# cd ./tests +# python -m unittest # - run: python test_cal_cv.py # - run: python test_gen_rid.py # - run: python test_lib_gen.py From 732f0140847f44c12376c89e44b7a161eb8f1874 Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Fri, 4 Jun 2021 15:30:59 +0800 Subject: [PATCH 78/93] Update test.yml --- .github/workflows/test.yml | 28 +++++++++++++++------------- 1 file changed, 15 insertions(+), 13 deletions(-) diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index b9011266..d8a3da28 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -1,3 +1,4 @@ +# /home/runner/work/rid-kit/rid-kit name: rid python package test on: @@ -15,19 +16,20 @@ jobs: python-version: 3.6 - name: Setup package run: | - echo $PATH - pwd - -# wget https://github.com/Dead-fisher/rid-kit/releases/download/v1.0/gromacs-dp-rid-0.0.5-float-gpu-Linux-x86_64.sh -# sh gromacs-dp-rid-0.0.5-float-gpu-Linux-x86_64.sh - -# pip install numpy -# pip install sklearn -# pip install dpdispatcher -# pip insta -# - run: | -# cd ./tests -# python -m unittest + wget https://github.com/Dead-fisher/rid-kit/releases/download/v1.0/gromacs-dp-rid-0.0.5-float-gpu-Linux-x86_64.sh > download.log + sh gromacs-dp-rid-0.0.5-float-gpu-Linux-x86_64.sh + rid_bin=$(pwd)/gromacs-dp-rid/bin + export PATH="$rid_bin:$PATH" + which python + pip install numpy + pip install sklearn + pip install dpdispatcher + pip install unittest + pip install mock + - name: Run unittest + run: | + cd ./tests + python -m unittest # - run: python test_cal_cv.py # - run: python test_gen_rid.py # - run: python test_lib_gen.py From 4546b80d83b3fd67ba50bc6a0f7a0f4c8aabdc78 Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Fri, 4 Jun 2021 15:39:34 +0800 Subject: [PATCH 79/93] Update test.yml --- .github/workflows/test.yml | 23 ++--------------------- 1 file changed, 2 insertions(+), 21 deletions(-) diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index d8a3da28..5e8d4c56 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -10,38 +10,19 @@ jobs: runs-on: ubuntu-latest steps: - uses: actions/checkout@v2 - - name: Setup Python - uses: actions/setup-python@v2.2.2 - with: - python-version: 3.6 - name: Setup package run: | - wget https://github.com/Dead-fisher/rid-kit/releases/download/v1.0/gromacs-dp-rid-0.0.5-float-gpu-Linux-x86_64.sh > download.log + wget -q https://github.com/Dead-fisher/rid-kit/releases/download/v1.0/gromacs-dp-rid-0.0.5-float-gpu-Linux-x86_64.sh > download.log sh gromacs-dp-rid-0.0.5-float-gpu-Linux-x86_64.sh + ls rid_bin=$(pwd)/gromacs-dp-rid/bin export PATH="$rid_bin:$PATH" which python pip install numpy pip install sklearn pip install dpdispatcher - pip install unittest pip install mock - name: Run unittest run: | cd ./tests python -m unittest -# - run: python test_cal_cv.py -# - run: python test_gen_rid.py -# - run: python test_lib_gen.py -# - run: python test_lib_machine.py -# - run: python test_lib_make.py -# - run: python test_lib_std.py -# - run: python test_lib_utils.py -# - run: python test_make_enhc.py -# - run: python test_make_res.py -# - run: python test_make_train.py -# - run: python test_post_enhc.py -# - run: python test_post_res.py -# - run: python test_run_enhc.py -# - run: python test_run_res.py -# - run: python test_run_train.py From ccb519782b10398831dc85132841cedfc07feaa9 Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Fri, 4 Jun 2021 15:41:54 +0800 Subject: [PATCH 80/93] Update test.yml --- .github/workflows/test.yml | 5 +---- 1 file changed, 1 insertion(+), 4 deletions(-) diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index 5e8d4c56..558979d0 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -1,4 +1,3 @@ -# /home/runner/work/rid-kit/rid-kit name: rid python package test on: @@ -14,9 +13,7 @@ jobs: run: | wget -q https://github.com/Dead-fisher/rid-kit/releases/download/v1.0/gromacs-dp-rid-0.0.5-float-gpu-Linux-x86_64.sh > download.log sh gromacs-dp-rid-0.0.5-float-gpu-Linux-x86_64.sh - ls - rid_bin=$(pwd)/gromacs-dp-rid/bin - export PATH="$rid_bin:$PATH" + export PATH="/home/runner/gromacs-dp-rid/bin:$PATH" which python pip install numpy pip install sklearn From 0f93577f68772296f5ade4dc11dfbbd7619ebb93 Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Fri, 4 Jun 2021 15:55:40 +0800 Subject: [PATCH 81/93] Update test.yml --- .github/workflows/test.yml | 35 +++++++++++++++++++++++------------ 1 file changed, 23 insertions(+), 12 deletions(-) diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index 558979d0..aae170d3 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -11,15 +11,26 @@ jobs: - uses: actions/checkout@v2 - name: Setup package run: | - wget -q https://github.com/Dead-fisher/rid-kit/releases/download/v1.0/gromacs-dp-rid-0.0.5-float-gpu-Linux-x86_64.sh > download.log - sh gromacs-dp-rid-0.0.5-float-gpu-Linux-x86_64.sh - export PATH="/home/runner/gromacs-dp-rid/bin:$PATH" - which python - pip install numpy - pip install sklearn - pip install dpdispatcher - pip install mock - - name: Run unittest - run: | - cd ./tests - python -m unittest + echo $GITHUB_ACTION_PATH + cd $GITHUB_ACTION_PATH + ls -l + echo $GITHUB_EVENT_PATH + cd $GITHUB_EVENT_PATH + ls -l + echo $GITHUB_WORKSPACE + cd $GITHUB_WORKSPACE + ls -l + +# run: | +# wget -q https://github.com/Dead-fisher/rid-kit/releases/download/v1.0/gromacs-dp-rid-0.0.5-float-gpu-Linux-x86_64.sh > download.log +# sh gromacs-dp-rid-0.0.5-float-gpu-Linux-x86_64.sh +# export PATH="/home/runner/gromacs-dp-rid/bin:$PATH" +# which python +# pip install numpy +# pip install sklearn +# pip install dpdispatcher +# pip install mock +# - name: Run unittest +# run: | +# cd ./tests +# python -m unittest From 2258ca42feaf65fcb8f0ad0b49a2a646eb11c8e3 Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Fri, 4 Jun 2021 15:57:44 +0800 Subject: [PATCH 82/93] Update test.yml --- .github/workflows/test.yml | 5 ----- 1 file changed, 5 deletions(-) diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index aae170d3..bd8924ca 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -12,13 +12,8 @@ jobs: - name: Setup package run: | echo $GITHUB_ACTION_PATH - cd $GITHUB_ACTION_PATH - ls -l echo $GITHUB_EVENT_PATH - cd $GITHUB_EVENT_PATH - ls -l echo $GITHUB_WORKSPACE - cd $GITHUB_WORKSPACE ls -l # run: | From 10f6c9e6ed57fff91cebd69fbcb761c30ad797d9 Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Fri, 4 Jun 2021 16:04:19 +0800 Subject: [PATCH 83/93] Update test.yml --- .github/workflows/test.yml | 33 ++++++++++++++------------------- 1 file changed, 14 insertions(+), 19 deletions(-) diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index bd8924ca..fee7d183 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -5,27 +5,22 @@ on: - pull_request jobs: - build: + Unittest: runs-on: ubuntu-latest steps: - uses: actions/checkout@v2 - name: Setup package run: | - echo $GITHUB_ACTION_PATH - echo $GITHUB_EVENT_PATH - echo $GITHUB_WORKSPACE - ls -l - -# run: | -# wget -q https://github.com/Dead-fisher/rid-kit/releases/download/v1.0/gromacs-dp-rid-0.0.5-float-gpu-Linux-x86_64.sh > download.log -# sh gromacs-dp-rid-0.0.5-float-gpu-Linux-x86_64.sh -# export PATH="/home/runner/gromacs-dp-rid/bin:$PATH" -# which python -# pip install numpy -# pip install sklearn -# pip install dpdispatcher -# pip install mock -# - name: Run unittest -# run: | -# cd ./tests -# python -m unittest + wget -q https://github.com/Dead-fisher/rid-kit/releases/download/v1.0/gromacs-dp-rid-0.0.5-float-gpu-Linux-x86_64.sh > download.log + sh gromacs-dp-rid-0.0.5-float-gpu-Linux-x86_64.sh + export PATH="$HOME/gromacs-dp-rid/bin:$PATH" + which python + pip install numpy + pip install sklearn + pip install dpdispatcher + pip install mock + - name: Run unittest + run: | + export PATH="$HOME/gromacs-dp-rid/bin:$PATH" + cd ./tests + python -m unittest From 502a04efb9d0a0d2329706a2e6b4d03aecaa9847 Mon Sep 17 00:00:00 2001 From: Dead-fisher <1800011721@pku.edu.cn> Date: Fri, 4 Jun 2021 16:28:28 +0800 Subject: [PATCH 84/93] fix bugs --- tests/test_post_res.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/tests/test_post_res.py b/tests/test_post_res.py index b8bfac8b..751f64ed 100644 --- a/tests/test_post_res.py +++ b/tests/test_post_res.py @@ -2,7 +2,7 @@ import unittest, mock, os, shutil from rid.resMD import post_res import numpy as np - +from rid.lib import LIB_PATH def create_file(file_path, content=None): fp = open(file_path, 'w') @@ -39,7 +39,7 @@ def test_post_res_iter0(self, mock_task, mock_submission, mock_cv): post_res(0, self.json_file, self.machine, self.cv_file, base_dir=self.base_dir) for ii in range(2): args_1 = { - 'command': "python3 /home/dongdong/wyz/rid-kit/rid/lib/cmpf.py -c 2", + 'command': "python3 {}/cmpf.py -c 2".format(LIB_PATH), 'task_work_path': "{:03d}".format(ii), 'outlog': 'cmpf.log', 'errlog': 'cmpf.log' From acf0b11c6e31ef825e8b3d8815241c11cf92c1e7 Mon Sep 17 00:00:00 2001 From: Dead-fisher <1800011721@pku.edu.cn> Date: Fri, 4 Jun 2021 17:15:08 +0800 Subject: [PATCH 85/93] add DeePFE.cpp --- README.md | 2 +- install/DeePFE.cpp | 292 +++++++++++++++++++++++++++++++++++++++++++++ 2 files changed, 293 insertions(+), 1 deletion(-) create mode 100644 install/DeePFE.cpp diff --git a/README.md b/README.md index 2205a23e..da17e29b 100644 --- a/README.md +++ b/README.md @@ -43,7 +43,7 @@ If you install environment of rid through the one-click installer we offered at The tensorflow's C++ interface will be compiled from the source code, can be found [here](https://github.com/deepmodeling/deepmd-kit/blob/master/doc/install-tf.1.8.md). #### 2.1.3 **Install plumed2.5.2** - +You need copy compiled `DeePFE.cpp` to the plumed directory. This file locats at `rid-kit/install/DeePFE.cpp` ```bash tar -xvzf plumed-2.5.2.tgz cp DeePFE.cpp plumed-2.5.2/src/bias diff --git a/install/DeePFE.cpp b/install/DeePFE.cpp new file mode 100644 index 00000000..502cc497 --- /dev/null +++ b/install/DeePFE.cpp @@ -0,0 +1,292 @@ +#include "Bias.h" +#include "ActionRegister.h" + +#include "tensorflow/core/public/session.h" +#include "tensorflow/core/platform/env.h" +#include "tensorflow/core/framework/op.h" +#include "tensorflow/core/framework/op_kernel.h" +#include "tensorflow/core/framework/shape_inference.h" + +using namespace std; +using namespace tensorflow; + +typedef float VALUETYPE; + +namespace PLMD { + namespace bias { + + const double global_deepfe_f_cvt = 96.485; + const double global_deepfe_e_cvt = 96.485; + + class DeePFE : public Bias { + public: + explicit DeePFE(const ActionOptions&); + virtual ~DeePFE(); + void calculate(); + static void registerKeywords(Keywords& keys); + private: + Session** session; + GraphDef* graph_def; + int numb_model; + vector graph_names; + void checkStatus(const tensorflow::Status& status) ; + Value* valueForce2; + Value* valueFstd; + void compute_std (vector & avg_f, + vector & std_f, + const vector > ff) const; + double avg_std (const vector & std_f) const; + double trust_l_1, trust_l_2; + double deepfe_e_cvt, deepfe_f_cvt; + double apply_trust (const double & xx) const; + bool use_scaled_f; + }; + + PLUMED_REGISTER_ACTION(DeePFE,"DEEPFE") + + void DeePFE::checkStatus(const tensorflow::Status& status) { + if (!status.ok()) { + std::cout << status.ToString() << std::endl; + exit(1); + } + } + + void DeePFE::registerKeywords(Keywords& keys) { + Bias::registerKeywords(keys); + keys.use("ARG"); + keys.addFlag("SCALED_FORCE", false, "whether to use scaled force to calculate std"); + keys.add("compulsory","MODEL","graph.pb","the model file of DeePFE"); + keys.add("compulsory","TRUST_LVL_1","the trust level 1 of the force"); + keys.add("compulsory","TRUST_LVL_2","the trust level 2 of the force"); + keys.add("optional","UNIT_CVT","The unit conversion constant of energy from graph to kJ/mol (default is 96.485: from eV to kJ/mol)"); + keys.addOutputComponent("force2","default","the instantaneous value of the squared force due to this bias potential"); + keys.addOutputComponent("fstd","default","the standard deviation of the biasing force from the ensemble of models"); + } + + DeePFE::DeePFE (const ActionOptions&ao) + : PLUMED_BIAS_INIT(ao), + deepfe_e_cvt(global_deepfe_e_cvt), + deepfe_f_cvt(global_deepfe_f_cvt) + { + parseFlag("SCALED_FORCE", use_scaled_f); + parseVector ("MODEL", graph_names); + parse ("TRUST_LVL_1", trust_l_1); + parse ("TRUST_LVL_2", trust_l_2); + assert (trust_l_1 <= trust_l_2); + parse("UNIT_CVT", deepfe_f_cvt); + deepfe_e_cvt = deepfe_f_cvt; + checkRead(); + numb_model = graph_names.size(); + + log.printf(" graphname"); + for (int ii = 0; ii < numb_model; ++ii){ + log.printf(" %s", graph_names[ii].c_str()); + } + log.printf("\n"); + log.printf(" trust levels: %f %f\n", trust_l_1, trust_l_2); + log.printf(" unit_cvt: %f\n", deepfe_e_cvt); + + addComponent("force2"); + componentIsNotPeriodic("force2"); + valueForce2=getPntrToComponent("force2"); + + addComponent("fstd"); + componentIsNotPeriodic("fstd"); + valueFstd=getPntrToComponent("fstd"); + + session = new Session*[numb_model]; + graph_def = new GraphDef[numb_model]; + for (int ii = 0; ii < numb_model; ++ii){ + checkStatus (NewSession(SessionOptions(), &session[ii])); + checkStatus (ReadBinaryProto(Env::Default(), graph_names[ii], &graph_def[ii])); + checkStatus (session[ii]->Create(graph_def[ii])); + } + } + + DeePFE::~DeePFE () + { + delete [] session; + delete [] graph_def; + } + + void DeePFE::calculate() { + double ene=0.0; + double totf2=0.0; + vector xx(getNumberOfArguments()); + vector > dforce (numb_model); + vector dener (numb_model, 0); + vector > scaledforce (numb_model); + + for(unsigned ii=0; ii (); + + for (int ii = 0; ii < nframes; ++ii){ + for (int jj = 0; jj < isize; ++jj){ + coord(ii, jj) = xx[jj]; + } + for (int jj = isize; jj < isize * 2; ++jj){ + coord(ii, jj) = 0.; + } + } + + std::vector> input_tensors = { + {"inputs", coord_tensor}, + }; + std::vector output_tensors; + + for (int kk = 0; kk < numb_model; ++kk) { + checkStatus (session[kk]->Run(input_tensors, + {"o_energy", "o_forces"}, + {}, + &output_tensors)); + + Tensor output_e = output_tensors[0]; + Tensor output_f = output_tensors[1]; + auto oe = output_e.flat (); + auto of = output_f.flat (); + dener[kk] = oe(0) * deepfe_e_cvt; + dforce[kk].resize(isize); + for (int ii = 0; ii < isize; ++ii){ + dforce[kk][ii] = of(ii) * deepfe_f_cvt; + } + if (use_scaled_f) { + std::vector output_scaled_f; + checkStatus (session[kk]->Run(input_tensors, + {"o_scaled_forces"}, + {}, + &output_scaled_f)); + auto osf = output_scaled_f[0].flat (); + scaledforce[kk].resize(isize); + for (int ii = 0; ii < isize; ++ii){ + scaledforce[kk][ii] = osf(ii); + } + } + // for (int ii = 0; ii < isize; ++ii){ + // cout << xx[ii] << " " ; + // } + // cout << " " ; + // cout << dener[kk] ; + // cout << " " ; + // for (int ii = 0; ii < isize; ++ii){ + // cout << dforce[kk][ii] << " " ; + // } + // cout << endl; + } + } + // average energy + double avg_e = 0; + for (unsigned ii = 0; ii < dener.size(); ++ii){ + avg_e += dener[ii]; + } + avg_e /= double(dener.size()); + // average and std of force + vector avg_f, std_f; + compute_std (avg_f, std_f, dforce); + double avg_std_f = avg_std (std_f); + if (use_scaled_f) { + vector avg_sf, std_sf; + compute_std (avg_sf, std_sf, scaledforce); + avg_std_f = avg_std (std_sf); + } + // compute trust + double trust = apply_trust (avg_std_f); + // for (unsigned ii = 0; ii < xx.size(); ++ii){ + // cout << xx[ii] << " " ; + // } + // cout << " \t" << avg_std_f + // << " \t" << trust + // << endl; + + ene+=trust * avg_e; + // cout << "real e " << trust * avg_e << endl; + for(unsigned ii=0; iiset(totf2); + valueFstd->set(avg_std_f); + } + + void DeePFE::compute_std ( + vector & avg_f, + vector & std_f, + const vector > ff) const + { + int numb_comp = ff[0].size(); + avg_f.clear(); + avg_f.resize (numb_comp, 0); + assert (ff.size() == numb_model); + for (int ii = 0; ii < numb_model; ++ii){ + for (unsigned jj = 0; jj < ff[ii].size(); ++jj){ + avg_f[jj] += ff[ii][jj]; + } + } + for (unsigned ii = 0; ii < avg_f.size(); ++ii){ + avg_f[ii] /= double (numb_model); + // cout << avg_f[ii] << " " ; + } + // cout << endl; + std_f.clear(); + std_f.resize (numb_comp, 0); + for (int ii = 0; ii < numb_model; ++ii){ + for (int jj = 0; jj < numb_comp; ++jj){ + std_f[jj] += (ff[ii][jj] - avg_f[jj]) * (ff[ii][jj] - avg_f[jj]); + } + } + // double avg_std = 0; + for (unsigned ii = 0; ii < std_f.size(); ++ii){ + std_f[ii] /= double (numb_model); + std_f[ii] = sqrt(std_f[ii]); + // avg_std += std_f[ii]; + // cout << std_f[ii] << " " ; + } + // cout << endl; + // avg_std /= double(std_f.size()); + // cout << avg_std << endl; + } + + double DeePFE::avg_std (const vector & std_f) const + { + double avg = 0; + for (unsigned ii = 0; ii < std_f.size(); ++ii){ + avg += std_f[ii] * std_f[ii]; + } + return sqrt (avg / double(std_f.size())); + } + + double DeePFE::apply_trust (const double & xx) const + { + const double &rmin = trust_l_1; + const double &rmax = trust_l_2; + double vv = 0; + if (xx < rmin) { + vv = 1; + } + else if (xx < rmax){ + double value = (xx - rmin) / (rmax - rmin) * M_PI; + vv = 0.5 * (cos(value) + 1); + } + else { + vv = 0; + } + return vv; + } + } +} + From 212b7fb601dfd3681386744f18dfb51e03e2175a Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Fri, 4 Jun 2021 17:46:07 +0800 Subject: [PATCH 86/93] Update README.md --- README.md | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/README.md b/README.md index da17e29b..b7a9c8e8 100644 --- a/README.md +++ b/README.md @@ -225,11 +225,12 @@ A fully connected NN will be trained via sampling data. This network will genera A more detail description of RiD is published now, please see: -> [1] J. Chem. Phys. **148**, 124113 (2018); https://doi.org/10.1063/1.5019675 -> [2] Wang D , Zhang L , Wang H , et al. Efficient sampling of high-dimensional free energy landscapes using adaptive reinforced dynamics[J]. 2021. (Preprints) +> [1] Zhang, L., Wang, H., E, W.. Reinforced dynamics for enhanced sampling in large atomic and molecular systems[J]. The Journal of chemical physics, 2018, 148(12): 124113. +> +> [2] Wang, D., Zhang, L., Wang, H., E, W.. Efficient sampling of high-dimensional free energy landscapes using adaptive reinforced dynamics[J]. arXiv preprint arXiv:2104.01620, 2021. -## 5. **RiD settingss** +## 5. **RiD settings** Two necessary json files are required to get start a RiD procedure. From fccf9372092697f6f8b0f096b69f627077a87143 Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Fri, 4 Jun 2021 17:47:21 +0800 Subject: [PATCH 87/93] Update README.md --- README.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/README.md b/README.md index b7a9c8e8..24aebb3b 100644 --- a/README.md +++ b/README.md @@ -255,7 +255,7 @@ Two necessary json files are required to get start a RiD procedure. | Parameters | Type | Description | Default/Example | | :----: | :----: | :----: | :----: | -| bias_trust_lvl_1 | int | trust upper lecel | 2 | +| bias_trust_lvl_1 | int | trust upper level | 2 | | bias_trust_lvl_2 | int | trust lower level | 3 | | bias_nsteps | int | total number of steps of biased MD | 20000 | | bias_frame_freq | int | frame frequency for recording | 20 | @@ -283,7 +283,7 @@ Two necessary json files are required to get start a RiD procedure. | conf_start | int | the index of the first conformation selected | 0 | | conf_every | int | the stride of conformation selection | 1 | -**Setting for training and neuro network** +**Setting for training and neural network** | Parameters | Type | Description | Default/Example | | :----: | :----: | :----: | :----: | From 0d4bbff982e46829335b3fbf049cb760634e6cfe Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Fri, 4 Jun 2021 17:48:30 +0800 Subject: [PATCH 88/93] Update README.md --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index 24aebb3b..1ad892c3 100644 --- a/README.md +++ b/README.md @@ -19,7 +19,7 @@ * 4. [Main procedure of RiD](#MainprocedureofRiD) * 4.1. [a. Biased MD](#a.BiasedMD) * 4.2. [b. Restrained MD](#b.RestrainedMD) - * 4.3. [c. Neuro network training](#c.Neuronetworktraining) + * 4.3. [c. Neural network training](#c.Neuralnetworktraining) * 5. [RiD settings](#RiDsettings) * 5.1. [rid.json](#rid.json) From b2c3b85c5a030727f70268f7f48f59dd3b833cf4 Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Fri, 4 Jun 2021 17:49:01 +0800 Subject: [PATCH 89/93] Update README.md --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index 1ad892c3..433c907a 100644 --- a/README.md +++ b/README.md @@ -219,7 +219,7 @@ Just like Metadynamics, RiD will sample based on a bias potential given by NN mo This procedure will calculate mean force based on the sampling results, which can generate data set for training. -#### 4.3. c. **Neuro network training** +#### 4.3. c. **Neural network training** A fully connected NN will be trained via sampling data. This network will generate a map from selected CV to free energy. From e2174ff69d76ef84ddf70cdc6820c692995e135f Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Fri, 4 Jun 2021 18:57:38 +0800 Subject: [PATCH 90/93] Update README.md --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index 433c907a..fe441e89 100644 --- a/README.md +++ b/README.md @@ -156,7 +156,7 @@ These datas are nothing but the dihedral angles in every frame. The first column We will add more features for users to select more different (and customed) CVs. ### 3.2. **Dispatching** -Every task of RiD can be assigned to either compute nodes or local machine, which can be achived in machine configuration file(for instance, `machine.json or local.json`). These settings give the messages of users to `dpdispatcher` whcih can automatically distribute resources. +Every task of RiD can be assigned to either compute nodes or local machine, which can be achived in machine configuration file(for instance, `machine.json or local.json`). These settings give the messages of users to `dpdispatcher` which can automatically distribute resources. #### 3.2.1. **Batch Job** If you want to submit jobs to dispatchng system, like Slurm or PBS, please follow settings like this: From fab3f468647aa917b5dd6889d10677b0898e7e98 Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Sat, 5 Jun 2021 22:28:24 +0800 Subject: [PATCH 91/93] Update README.md --- README.md | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/README.md b/README.md index fe441e89..11d9e539 100644 --- a/README.md +++ b/README.md @@ -191,9 +191,9 @@ If you want to run jobs locally, please follow settings like this: "remote_root": "./" }, "resources":{ - "queue_name": null, - "number_node": null, - "cpu_per_node": null, + "queue_name": "queue_name", + "number_node": 0, + "cpu_per_node": 0, "gpu_per_node": 0, "group_size": 1000 } From 959f534ff754516cf1ebe1c6f4e3d30f1f8164bf Mon Sep 17 00:00:00 2001 From: Dead-fisher <1800011721@pku.edu.cn> Date: Sun, 6 Jun 2021 19:08:35 +0800 Subject: [PATCH 92/93] fix pep8 --- README.md | 52 ++--- rid/__init__.py | 4 +- rid/enhcMD.py | 239 +++++++++++--------- rid/gen_rid.py | 17 +- rid/lib/__init__.py | 4 +- rid/lib/cal_cv_dim.py | 36 ++-- rid/lib/cluster_cv.py | 84 ++++---- rid/lib/cmpf.py | 49 +++-- rid/lib/gen/gen_mdp.py | 65 +++--- rid/lib/gen/gen_plumed.py | 205 ++++++++++-------- rid/lib/gen/gen_shell.py | 44 ++-- rid/lib/gen/make_mdp.py | 30 +-- rid/lib/machine.py | 13 +- rid/lib/make_def.py | 99 +++++---- rid/lib/make_ndx.py | 86 ++++---- rid/lib/nn/__init__.py | 4 +- rid/lib/nn/freeze.py | 30 +-- rid/lib/nn/model.py | 444 +++++++++++++++++++++----------------- rid/lib/nn/train.py | 179 +++++++-------- rid/lib/std.py | 105 ++++----- rid/lib/utils.py | 107 +++++---- rid/resMD.py | 334 +++++++++++++++------------- rid/template/__init__.py | 2 +- rid/train.py | 189 ++++++++-------- setup.py | 11 +- tests/convert.py | 6 +- 26 files changed, 1328 insertions(+), 1110 deletions(-) diff --git a/README.md b/README.md index da17e29b..40881051 100644 --- a/README.md +++ b/README.md @@ -26,7 +26,7 @@ ## 1. **Introduction** -Rid-kit is a python package for enhanced sampling via RiD(Reinforced Dynamics) method. +Rid-kit is a python package for enhanced sampling via the RiD (Reinforced Dynamics) method. ## 2. **Installation** @@ -35,15 +35,15 @@ Rid-kit is a python package for enhanced sampling via RiD(Reinforced Dynamics) m > ***Note***: > > If you want to set environments by hand, please follow settings 2.1.1 ~ 2.1.4. -If you install environment of rid through the one-click installer we offered at git release, just run it with `shell`, and then jump to section 2.2 . +If you install environment of rid through the one-click installer we offered at git release, just run it with `shell`, and then jump to section 2.2. #### 2.1.1. **Install python and tensorflow** (version<=1.15) #### 2.1.2 **Install tensorflow's C++ interface** -The tensorflow's C++ interface will be compiled from the source code, can be found [here](https://github.com/deepmodeling/deepmd-kit/blob/master/doc/install-tf.1.8.md). +The TensorFlow C++ interface will be compiled from the source code, which can be found [here](https://github.com/deepmodeling/deepmd-kit/blob/master/doc/install-tf.1.8.md). #### 2.1.3 **Install plumed2.5.2** -You need copy compiled `DeePFE.cpp` to the plumed directory. This file locats at `rid-kit/install/DeePFE.cpp` +You need to copy compiled `DeePFE.cpp` to the plumed directory. This file locates at `rid-kit/install/DeePFE.cpp` ```bash tar -xvzf plumed-2.5.2.tgz cp DeePFE.cpp plumed-2.5.2/src/bias @@ -85,10 +85,10 @@ git clone https://github.com/deepmodeling/dpdispatcher.git cd dpdispatcher python setup.py install ``` -dpdispatcher is a tool for job submitting. +dpdispatcher is a tool for job submission. ### 2.3. **Install rid package** -Now you have all dependence of RiD (Gromacs, Tensorflow and a conda environment). +Now you have all dependence of RiD (Gromacs, Tensorflow, and a conda environment). ~~~bash cd rit-kit python setup.py install @@ -111,19 +111,19 @@ cd examples python main.py jsons/rid.json -c jsons/cv.json -s jsons/machine.json -i ./mol -o ./test_examples ``` -To begin with, you should offer a rid parameters file(rid.json), a CV file(cv.json), a machine configuration file(machine.json) and a folder(mol/) containing initial conformation files in detail, and the number of conformation files should be equal to the number of walkers for parallel. +To begin with, you should offer a rid parameters file(rid.json), a CV file(cv.json), a machine configuration file(machine.json), and a folder(mol/) containing initial conformation files in detail, and the number of conformation files should be equal to the number of walkers for parallel. All these files are presented in `examples` folder where the users can adjust the parameter as their will. -The process of running will be recorded in `(work_path)/recoord.txt` in which its iteration index and task index will be written after finishing every task. If you want to rerun the process and make sure that a record file exists in the work path, the program will restart from the next one of the end of the record(just use the same command to resatrt). If a task was restarted, but a working folder (which this task should generate) has already existed, this existed folder will be backed off as `folder_name.bk00`. That is, you can restart the process at any individual task node through modifying the recording file. +The process will be recorded in `(work_path)/recoord.txt` in which its iteration indexes and task indexes will be written after finishing every task. If you want to rerun the process and make sure that a record file exists in the work path, the program will restart from the next one of the end of the record(just use the same command to restart). If a task was restarted, but a working folder (which this task should generate) has already existed, this existed folder will be backed off as `folder_name.bk00`. That is, you can restart the process at any individual task node by modifying the recording file. -However, if there is NOT a record file in the working path, the whole process will restrat at the very beginning. The old one will become a back-up folder as `old_folder.bk000`. +However, if there is NOT a record file in the working path, the whole process will restrat at the very beginning. The old one will become a backup folder as `old_folder.bk000`. ### 3.1. **CV selection** -In this version, the users can choose the dihedral angles as CVs. In the CV file(`cv.json`), the users can write the indexes of the selected residues, the two dihedral angles ($\psi$ and $\phi$) will be both setted as the CVs. +In this version, the users can choose the dihedral angles as CVs. In the CV file(`cv.json`), the users can write the indexes of the selected residues, the two dihedral angles ($\psi$ and $\phi$) will be set as the CVs. -Let's begin with a simple example, ala2, which has a sequence (1ACE, 2ALA, 3NME).The `cv.json` file can be set as: -```json +Let's begin with a simple example, ala2, which has a sequence (1ACE, 2ALA, 3NME). The `cv.json` file can be set as: +```JSON { "_comment": " dihedral angles: phi, psi ", "dih_angles" : [ [ {"name" : ["C"], "resid_shift" : -1}, @@ -140,27 +140,27 @@ Let's begin with a simple example, ala2, which has a sequence (1ACE, 2ALA, 3NME) "angle_idx_fmt": "%02d" } ``` -`"dih_angles"` is our defination of dihedral angles($\phi$, $\psi$) by default. Users can write the list of `"selected_index"` as their wish. Rid-kit will remove the non-existed dihedral angles of the terminal residues automatically. In this example, `"selected_index": [0, 1, 2]` means we select dihedral angles of the 1st, 2nd and 3rd residues as our CVs. However, the terminal residues (or caps) have only either $\phi$ or $\psi$, or none of them (e.g. 1ACE and 3NME have no dihedral angles, 2ALA has $\phi$ and $\psi$), so even if we have selected the indexes of 1ACE and 3NME, the total dimension of CVs is **2**, which comes from the two dihedral angles of 2ALA. +`"dih_angles"` is our definition of dihedral angles($\phi$, $\psi$) by default. Users can write the list of `"selected_index"` as their wish. Rid-kit will remove the non-existed dihedral angles of the terminal residues automatically. In this example, `"selected_index": [0, 1, 2]` means we select dihedral angles of the 1st, 2nd and 3rd residues as our CVs. However, the terminal residues (or caps) have only either $\phi$ or $\psi$, or none of them (e.g. 1ACE and 3NME have no dihedral angles, 2ALA has $\phi$ and $\psi$), so even if we have selected the indexes of 1ACE and 3NME, the total dimension of CVs is **2**, which comes from the two dihedral angles of 2ALA. > ***Note***: The indexes in `cv.json` start from **0**, while the indexes of residues in `.gro` file start from **1**. -Plumed will output all selected angles during every md process, and the users can find them in `work_path/iter.0000xx/00.enhcMD/00x/plm.out`, file `angle.rad.out` in the same path is a copy but removing the frame indexes. Thus, in the previous example of ala2, the processed output `angle.rad.out` will look like: +Plumed will output all selected angles during every MD process, and the users can find them in `work_path/iter.0000xx/00.enhcMD/00x/plm.out`, file `angle.rad.out` in the same path is a copy but removing the frame indexes. Thus, in the previous example of ala2, the processed output `angle.rad.out` will look like: ``` -2.429137 2.552929 -2.503469 2.463779 ... -1.240340 2.390756 ``` -These datas are nothing but the dihedral angles in every frame. The first column is $\phi$ angle, the second column is $\psi$ angle. +These data are nothing but the dihedral angles in every frame. The first column is $\phi$ angle, the second column is $\psi$ angle. We will add more features for users to select more different (and customed) CVs. ### 3.2. **Dispatching** -Every task of RiD can be assigned to either compute nodes or local machine, which can be achived in machine configuration file(for instance, `machine.json or local.json`). These settings give the messages of users to `dpdispatcher` whcih can automatically distribute resources. +Every task of RiD can be assigned to either compute nodes or local machines, which can be achieved in the machine configuration file(for instance, `machine.json or local.json`). These settings give the messages of users to `dpdispatcher` which can automatically distribute resources. #### 3.2.1. **Batch Job** -If you want to submit jobs to dispatchng system, like Slurm or PBS, please follow settings like this: -```json +If you want to submit jobs to a dispatching system, like Slurm or PBS, please follow settings like this: +```JSON "enhcMD": { "machine":{ "batch_type": "Slurm", @@ -178,11 +178,11 @@ If you want to submit jobs to dispatchng system, like Slurm or PBS, please follo } }, ``` -`"enhcMD"` represents the name of your job. Key `"machine"` decides where the jobs run, as for batch jobs, set `batch_type=your_dispatching_system`. Key `"resources"` means the resource you apply from the dispatching system. `"group_size"` is the size of each group of tasks which you have submitted, for example, you have 20 Tasks(a command, a Task, like `"gmx mdrun"`) and have `group_size = 10`, then the program will submit `20/10=2` Jobs to the dispatching system for parallel running, and each Job contains 10 Tasks(commands) going sequentially. At last, `"if_cuda_multi_devices"` can help assign tasks to one GPU. +`"enhcMD"` represents the name of your jobs. Key `"machine"` decides where the jobs run, as for batch jobs, set `batch_type=your_dispatching_system`. Key `"resources"` means the resource you apply from the dispatching system. `"group_size"` is the size of each group of tasks which you have submitted, for example, you have 20 Tasks(a command, a Task, like `"gmx mdrun"`) and have `group_size = 10`, then the program will submit `20/10=2` Jobs to the dispatching system for parallel running, and each Job contains 10 Tasks(commands) going sequentially. At last, `"if_cuda_multi_devices"` can help assign tasks to one GPU. #### 3.2.2. **Local Job** If you want to run jobs locally, please follow settings like this: -```json +```JSON "cmpf": { "machine":{ "batch_type": "Shell", @@ -199,9 +199,9 @@ If you want to run jobs locally, please follow settings like this: } }, ``` -Just set `batch_type` to `shell`. When you submit jobs to local machine, some keys(`"queue_name", "number_node", "cpu_per_node"`) become unnecessary. In these cases, local machine will use full resource to carry out commands by default. If you have a quite large `group_size`, it will be the same as you run the command in a new shell. +Just set `batch_type` to `shell`. When you submit jobs to local machine, some keys(`"queue_name", "number_node", "cpu_per_node"`) become unnecessary. In these cases, the local machine will use full resources to carry out commands by default. If you have a quite large `group_size`, it will be the same as you run the command in a new shell. -By adjusting these settings, the users can assign any task to anywhere. +By adjusting these settings, the users can assign any task anywhere. ## 4. **Main procedure of RiD** @@ -213,17 +213,17 @@ RiD will run in iterations. Every iteration contains tasks below: #### 4.1. a. **Biased MD** -Just like Metadynamics, RiD will sample based on a bias potential given by NN models. A uncertainty indicator will direct the process of adding bias potential. +Just like Metadynamics, RiD will sample based on a bias potential given by NN models. An uncertainty indicator will direct the process of adding bias potential. #### 4.2. b. **Restrained MD** -This procedure will calculate mean force based on the sampling results, which can generate data set for training. +This procedure will calculate the mean force based on the sampling results, which can generate data set for training. #### 4.3. c. **Neuro network training** A fully connected NN will be trained via sampling data. This network will generate a map from selected CV to free energy. -A more detail description of RiD is published now, please see: +A more detailed description of RiD is published now, please see: > [1] J. Chem. Phys. **148**, 124113 (2018); https://doi.org/10.1063/1.5019675 > [2] Wang D , Zhang L , Wang H , et al. Efficient sampling of high-dimensional free energy landscapes using adaptive reinforced dynamics[J]. 2021. (Preprints) @@ -232,7 +232,7 @@ A more detail description of RiD is published now, please see: ## 5. **RiD settingss** -Two necessary json files are required to get start a RiD procedure. +Two necessary JSON files are required to get start a RiD procedure. 1. rid.json for configuration of simulation. 2. cv.json for specifying CV. diff --git a/rid/__init__.py b/rid/__init__.py index 19c879ce..3ba5a86b 100644 --- a/rid/__init__.py +++ b/rid/__init__.py @@ -1,5 +1,5 @@ +from rid.gen_rid import gen_rid import sys -ROOT_PATH=__path__[0] +ROOT_PATH = __path__[0] NAME = "ridkit" sys.path.append(ROOT_PATH) -from rid.gen_rid import gen_rid \ No newline at end of file diff --git a/rid/enhcMD.py b/rid/enhcMD.py index 879089ed..347b7827 100644 --- a/rid/enhcMD.py +++ b/rid/enhcMD.py @@ -1,4 +1,7 @@ -import os, json, glob, shutil +import os +import json +import glob +import shutil import numpy as np from rid.lib.utils import create_path from rid.lib.utils import replace @@ -16,67 +19,71 @@ from rid.lib.machine import set_resource, set_machine from dpdispatcher.submission import Submission, Job, Task -enhc_name="00.enhcMD" -enhc_plm="plumed.dat" -enhc_bf_plm="plumed.bf.dat" -enhc_out_plm="plm.out" -enhc_out_conf="confs/" -enhc_out_angle="angle.rad.out" +enhc_name = "00.enhcMD" +enhc_plm = "plumed.dat" +enhc_bf_plm = "plumed.bf.dat" +enhc_out_plm = "plm.out" +enhc_out_conf = "confs/" +enhc_out_angle = "angle.rad.out" + +res_name = "01.resMD" +res_plm = "plumed.res.dat" -res_name="01.resMD" -res_plm="plumed.res.dat" def adjust_lvl(prev_enhc_path, num_of_cluster_threshhold, jdata): # adaptive trust level - num_of_cluster=np.loadtxt(prev_enhc_path+'num_of_cluster.dat') - pre_trust_lvl1=np.loadtxt(prev_enhc_path+'trust_lvl1.dat') + num_of_cluster = np.loadtxt(prev_enhc_path+'num_of_cluster.dat') + pre_trust_lvl1 = np.loadtxt(prev_enhc_path+'trust_lvl1.dat') if num_of_cluster < num_of_cluster_threshhold: enhc_trust_lvl_1 = pre_trust_lvl1 * 1.5 enhc_trust_lvl_2 = enhc_trust_lvl_1+1 else: enhc_trust_lvl_1 = jdata["bias_trust_lvl_1"] enhc_trust_lvl_2 = enhc_trust_lvl_1+1 - if enhc_trust_lvl_1>jdata["bias_trust_lvl_1"]*8: + if enhc_trust_lvl_1 > jdata["bias_trust_lvl_1"]*8: enhc_trust_lvl_1 = jdata["bias_trust_lvl_1"] enhc_trust_lvl_2 = enhc_trust_lvl_1+1 return enhc_trust_lvl_1, enhc_trust_lvl_2 + def prep_graph(graph_files, walker_path): # copy graph files cwd = os.getcwd() - for ii in graph_files : + for ii in graph_files: file_name = os.path.basename(ii) - abs_path = os.path.abspath(ii) - rel_path = os.path.relpath(abs_path, os.path.abspath(walker_path)) + abs_path = os.path.abspath(ii) + rel_path = os.path.relpath(abs_path, os.path.abspath(walker_path)) checkfile(walker_path + file_name) os.chdir(walker_path) - os.symlink(rel_path, walker_path + file_name) + os.symlink(rel_path, walker_path + file_name) os.chdir(cwd) + def get_graph_list(graph_files): - graph_list="" - counter=0 - for ii in graph_files : + graph_list = "" + counter = 0 + for ii in graph_files: file_name = os.path.basename(ii) - if counter == 0 : - graph_list="%s" % file_name - else : - graph_list="%s,%s" % (graph_list, file_name) + if counter == 0: + graph_list = "%s" % file_name + else: + graph_list = "%s,%s" % (graph_list, file_name) counter = counter + 1 return graph_list -def make_enhc (iter_index, - json_file, - graph_files, - mol_dir, - cv_file, - base_dir='./') : + +def make_enhc(iter_index, + json_file, + graph_files, + mol_dir, + cv_file, + base_dir='./'): base_dir = os.path.abspath(base_dir) + "/" json_file = os.path.abspath(json_file) cv_file = os.path.abspath(cv_file) graph_files.sort() - fp = open (json_file, 'r') - jdata = json.load (fp) + fp = open(json_file, 'r') + jdata = json.load(fp) fp.close() numb_walkers = jdata["numb_walkers"] enhc_trust_lvl_1 = jdata["bias_trust_lvl_1"] @@ -86,25 +93,27 @@ def make_enhc (iter_index, num_of_cluster_threshhold = jdata["num_of_cluster_threshhold"] dt = jdata["bias_dt"] temperature = jdata["bias_temperature"] - + iter_name = make_iter_name(iter_index) - work_path = base_dir + iter_name + "/" + enhc_name + "/" + work_path = base_dir + iter_name + "/" + enhc_name + "/" mol_path = os.path.abspath(mol_dir) + "/" - + conf_list = glob.glob(mol_path + "*gro") conf_list.sort() - assert (len(conf_list) >= numb_walkers), "not enough conf files in mol dir %s" % mol_path + assert (len(conf_list) >= + numb_walkers), "not enough conf files in mol dir %s" % mol_path create_path(work_path) - mol_files=["topol.top"] - for walker_idx in range (numb_walkers) : + mol_files = ["topol.top"] + for walker_idx in range(numb_walkers): walker_path = work_path + make_walker_name(walker_idx) + "/" - create_path (walker_path) - - make_grompp(walker_path + "grompp.mdp", "bias", nsteps, frame_freq, temperature=temperature, dt=dt, define='') + create_path(walker_path) + + make_grompp(walker_path + "grompp.mdp", "bias", nsteps, + frame_freq, temperature=temperature, dt=dt, define='') # make_grompp(walker_path + "grompp_restraint.mdp", "res", nsteps, frame_freq, temperature=temperature, dt=dt, define='-DPOSRE') - + for ii in mol_files: checkfile(walker_path + ii) shutil.copy(mol_path + ii, walker_path) @@ -117,20 +126,27 @@ def make_enhc (iter_index, shutil.copy(conf_file, walker_path + "conf_init.gro") # if have prev confout.gro, use as init conf - if iter_index > 0 : - prev_enhc_path = base_dir + make_iter_name(iter_index-1) + "/" + enhc_name + "/" + make_walker_name(walker_idx) + "/" + if iter_index > 0: + prev_enhc_path = base_dir + \ + make_iter_name(iter_index-1) + "/" + enhc_name + \ + "/" + make_walker_name(walker_idx) + "/" prev_enhc_path = os.path.abspath(prev_enhc_path) + "/" - if os.path.isfile (prev_enhc_path + "confout.gro") : - os.remove (walker_path + "conf.gro") - rel_prev_enhc_path = os.path.relpath(prev_enhc_path + "confout.gro", walker_path) - os.symlink (rel_prev_enhc_path, walker_path + "conf.gro") - else : - raise RuntimeError("cannot find prev output conf file " + prev_enhc_path + 'confout.gro') - log_task ("use conf of iter " + make_iter_name(iter_index-1) + " walker " + make_walker_name(walker_idx) ) - - enhc_trust_lvl_1, enhc_trust_lvl_2 = adjust_lvl(prev_enhc_path, num_of_cluster_threshhold, jdata) - - np.savetxt(walker_path+'trust_lvl1.dat', [enhc_trust_lvl_1] , fmt = '%.6f') + if os.path.isfile(prev_enhc_path + "confout.gro"): + os.remove(walker_path + "conf.gro") + rel_prev_enhc_path = os.path.relpath( + prev_enhc_path + "confout.gro", walker_path) + os.symlink(rel_prev_enhc_path, walker_path + "conf.gro") + else: + raise RuntimeError( + "cannot find prev output conf file " + prev_enhc_path + 'confout.gro') + log_task("use conf of iter " + make_iter_name(iter_index - + 1) + " walker " + make_walker_name(walker_idx)) + + enhc_trust_lvl_1, enhc_trust_lvl_2 = adjust_lvl( + prev_enhc_path, num_of_cluster_threshhold, jdata) + + np.savetxt(walker_path+'trust_lvl1.dat', + [enhc_trust_lvl_1], fmt='%.6f') make_plumed(walker_path, "dpbias", conf_file, cv_file) make_plumed(walker_path, "bf", conf_file, cv_file) @@ -138,28 +154,31 @@ def make_enhc (iter_index, prep_graph(graph_files, walker_path) # config plumed graph_list = get_graph_list(graph_files) - conf_enhc_plumed(walker_path + enhc_plm, "enhc", graph_list, enhc_trust_lvl_1=enhc_trust_lvl_1, enhc_trust_lvl_2=enhc_trust_lvl_2, frame_freq=frame_freq, enhc_out_plm=enhc_out_plm) - conf_enhc_plumed(walker_path + enhc_bf_plm, "bf", graph_list, frame_freq=frame_freq, enhc_out_plm=enhc_out_plm) - - if len(graph_list) == 0 : - log_task ("brute force MD without NN acc") - else : - log_task ("use NN model(s): " + graph_list) - log_task ("set trust l1 and l2: %f %f" % (enhc_trust_lvl_1, enhc_trust_lvl_2)) + conf_enhc_plumed(walker_path + enhc_plm, "enhc", graph_list, enhc_trust_lvl_1=enhc_trust_lvl_1, + enhc_trust_lvl_2=enhc_trust_lvl_2, frame_freq=frame_freq, enhc_out_plm=enhc_out_plm) + conf_enhc_plumed(walker_path + enhc_bf_plm, "bf", graph_list, + frame_freq=frame_freq, enhc_out_plm=enhc_out_plm) + + if len(graph_list) == 0: + log_task("brute force MD without NN acc") + else: + log_task("use NN model(s): " + graph_list) + log_task("set trust l1 and l2: %f %f" % + (enhc_trust_lvl_1, enhc_trust_lvl_2)) print("Enhanced sampling has prepared.") -def run_enhc (iter_index, - json_file, - machine_json, - base_dir='./') : +def run_enhc(iter_index, + json_file, + machine_json, + base_dir='./'): json_file = os.path.abspath(json_file) base_dir = os.path.abspath(base_dir) + "/" - iter_name = make_iter_name (iter_index) - work_path = base_dir + iter_name + "/" + enhc_name + "/" + iter_name = make_iter_name(iter_index) + work_path = base_dir + iter_name + "/" + enhc_name + "/" - fp = open (json_file, 'r') - jdata = json.load (fp) + fp = open(json_file, 'r') + jdata = json.load(fp) fp.close() gmx_prep = jdata["gmx_prep"] gmx_run = jdata["gmx_run"] @@ -168,16 +187,17 @@ def run_enhc (iter_index, gmx_prep_log = "gmx_grompp.log" gmx_run_log = "gmx_mdrun.log" # assuming at least one walker - graph_files = glob.glob (work_path + (make_walker_name(0)) + "/*.pb") - if len (graph_files) != 0 : - gmx_run = gmx_run + " -plumed " + enhc_plm - else : + graph_files = glob.glob(work_path + (make_walker_name(0)) + "/*.pb") + if len(graph_files) != 0: + gmx_run = gmx_run + " -plumed " + enhc_plm + else: gmx_run = gmx_run + " -plumed " + enhc_bf_plm - gmx_prep_cmd = cmd_append_log (gmx_prep, gmx_prep_log) - gmx_run_cmd = cmd_append_log (gmx_run, gmx_run_log) + gmx_prep_cmd = cmd_append_log(gmx_prep, gmx_prep_log) + gmx_run_cmd = cmd_append_log(gmx_run, gmx_run_log) numb_walkers = jdata["numb_walkers"] - all_task = list(filter(lambda x:os.path.isdir(x), glob.glob(work_path + "/[0-9]*[0-9]"))) + all_task = list(filter(lambda x: os.path.isdir( + x), glob.glob(work_path + "/[0-9]*[0-9]"))) all_task.sort() all_task_basedir = [os.path.relpath(ii, work_path) for ii in all_task] @@ -186,47 +206,52 @@ def run_enhc (iter_index, print('run_enhc:gmx_run_cmd:', gmx_run_cmd) print('run_enhc:all_task:', all_task) print('run_enhc:all_task_basedir:', all_task_basedir) - + machine = set_machine(machine_json, target="enhcMD") resources = set_resource(machine_json, target="enhcMD") - gmx_prep_task = [ Task(command=gmx_prep_cmd, task_work_path=ii, outlog='gmx_grompp.log', errlog='gmx_grompp.log') for ii in all_task_basedir ] - gmx_prep_submission = Submission(work_base=work_path, machine=machine, resources=resources, task_list=gmx_prep_task) + gmx_prep_task = [Task(command=gmx_prep_cmd, task_work_path=ii, + outlog='gmx_grompp.log', errlog='gmx_grompp.log') for ii in all_task_basedir] + gmx_prep_submission = Submission( + work_base=work_path, machine=machine, resources=resources, task_list=gmx_prep_task) gmx_prep_submission.run_submission() - - gmx_run_task = [ Task(command=gmx_run_cmd, task_work_path=ii, outlog='gmx_mdrun.log', errlog='gmx_mdrun.log') for ii in all_task_basedir ] - gmx_run_submission = Submission(work_base=work_path, machine=machine, resources=resources, task_list=gmx_run_task) + + gmx_run_task = [Task(command=gmx_run_cmd, task_work_path=ii, + outlog='gmx_mdrun.log', errlog='gmx_mdrun.log') for ii in all_task_basedir] + gmx_run_submission = Submission( + work_base=work_path, machine=machine, resources=resources, task_list=gmx_run_task) gmx_run_submission.run_submission() -def post_enhc (iter_index, - json_file, - machine_json, - base_dir="./") : +def post_enhc(iter_index, + json_file, + machine_json, + base_dir="./"): base_dir = os.path.abspath(base_dir) + "/" - iter_name = make_iter_name (iter_index) - work_path = base_dir + iter_name + "/" + enhc_name + "/" - json_file = os.path.abspath(json_file) + iter_name = make_iter_name(iter_index) + work_path = base_dir + iter_name + "/" + enhc_name + "/" + json_file = os.path.abspath(json_file) json_file = os.path.abspath(json_file) - fp = open (json_file, 'r') - jdata = json.load (fp) + fp = open(json_file, 'r') + jdata = json.load(fp) fp.close() gmx_split = jdata["gmx_split_traj"] gmx_split_log = "gmx_split.log" - gmx_split_cmd = cmd_append_log (gmx_split, gmx_split_log) - - all_task = list(filter(lambda x:os.path.isdir(x), glob.glob(work_path + "/[0-9]*[0-9]"))) + gmx_split_cmd = cmd_append_log(gmx_split, gmx_split_log) + + all_task = list(filter(lambda x: os.path.isdir( + x), glob.glob(work_path + "/[0-9]*[0-9]"))) all_task.sort() cwd = os.getcwd() numb_walkers = jdata["numb_walkers"] - for ii in range(numb_walkers) : + for ii in range(numb_walkers): walker_path = work_path + make_walker_name(ii) + "/" - os.chdir(walker_path) - if os.path.isdir ("confs") : - shutil.rmtree ("confs") - os.makedirs ("confs") + os.chdir(walker_path) + if os.path.isdir("confs"): + shutil.rmtree("confs") + os.makedirs("confs") os.chdir(cwd) print('rid.py:post_enhc:gmx_split_cmd', gmx_split_cmd) @@ -235,12 +260,14 @@ def post_enhc (iter_index, machine = set_machine(machine_json, target="post_enhc") resources = set_resource(machine_json, target="post_enhc") all_task_relpath = [os.path.relpath(ii, work_path) for ii in all_task] - gmx_split_task = [ Task(command=gmx_split_cmd, task_work_path=ii, outlog='gmx_split.log', errlog='gmx_split.log') for ii in all_task_relpath ] - gmx_split_submission = Submission(work_base=work_path, resources=resources, machine=machine, task_list=gmx_split_task) + gmx_split_task = [Task(command=gmx_split_cmd, task_work_path=ii, + outlog='gmx_split.log', errlog='gmx_split.log') for ii in all_task_relpath] + gmx_split_submission = Submission( + work_base=work_path, resources=resources, machine=machine, task_list=gmx_split_task) gmx_split_submission.run_submission() - - for ii in range(numb_walkers) : + + for ii in range(numb_walkers): walker_path = work_path + make_walker_name(ii) + "/" - angles = np.loadtxt (walker_path + enhc_out_plm) - np.savetxt (walker_path + enhc_out_angle, angles[:,1:], fmt="%.6f") + angles = np.loadtxt(walker_path + enhc_out_plm) + np.savetxt(walker_path + enhc_out_angle, angles[:, 1:], fmt="%.6f") print("Post process of enhanced sampling finished.") diff --git a/rid/gen_rid.py b/rid/gen_rid.py index c90ec92a..aac4735a 100644 --- a/rid/gen_rid.py +++ b/rid/gen_rid.py @@ -1,22 +1,27 @@ -import os, glob, json +import os +import glob +import json from rid.lib.utils import create_path -def gen_rid (out_dir, mol_dir, rid_json) : + +def gen_rid(out_dir, mol_dir, rid_json): mol_dir = os.path.abspath(mol_dir) + "/" out_dir = os.path.abspath(out_dir) + "/" conf_file = glob.glob(mol_dir + "*.gro") rid_json = os.path.abspath(rid_json) - fp = open (rid_json, 'r') - jdata = json.load (fp) + fp = open(rid_json, 'r') + jdata = json.load(fp) numb_walkers = jdata['numb_walkers'] create_path(out_dir) - assert (len(conf_file) >= int(numb_walkers)), "number of conformation files must be equal to the number of walkers." + assert (len(conf_file) >= int(numb_walkers) + ), "number of conformation files must be equal to the number of walkers." print("RiD dir has prepared.") def main_debug(): create_path("./debug") return - + + if __name__ == '__main__': main_debug() diff --git a/rid/lib/__init__.py b/rid/lib/__init__.py index f5739034..f60f5c6c 100644 --- a/rid/lib/__init__.py +++ b/rid/lib/__init__.py @@ -1,3 +1,3 @@ import sys -LIB_PATH=__path__[0] -sys.path.append(LIB_PATH) \ No newline at end of file +LIB_PATH = __path__[0] +sys.path.append(LIB_PATH) diff --git a/rid/lib/cal_cv_dim.py b/rid/lib/cal_cv_dim.py index 7fad99ed..6f9d4549 100644 --- a/rid/lib/cal_cv_dim.py +++ b/rid/lib/cal_cv_dim.py @@ -3,12 +3,12 @@ from rid.lib.make_def import make_general_angle_def, make_general_dist_def -def cal_cv_dim (conf_file, cv_file) : +def cal_cv_dim(conf_file, cv_file): cfile = conf_file jfile = cv_file - residues, residue_atoms = make_ndx (cfile) - fp = open (jfile, 'r') - jdata = json.load (fp) + residues, residue_atoms = make_ndx(cfile) + fp = open(jfile, 'r') + jdata = json.load(fp) fp.close() dih_angles = jdata["dih_angles"] fmt_alpha = jdata["alpha_idx_fmt"] @@ -16,29 +16,33 @@ def cal_cv_dim (conf_file, cv_file) : hp_residues = [] dist_atom = [] dist_excl = 10000 - if "hp_residues" in jdata : + if "hp_residues" in jdata: hp_residues = jdata["hp_residues"] if "dist_atom" in jdata: dist_atom = jdata["dist_atom"] if "dist_excl" in jdata: dist_excl = jdata["dist_excl"] - angle_names, angle_atom_idxes = make_general_angle_def(residue_atoms, dih_angles, fmt_alpha, fmt_angle) - dist_names, dist_atom_idxes = make_general_dist_def(residues, residue_atoms, hp_residues, dist_atom, fmt_alpha, dist_excl) + angle_names, angle_atom_idxes = make_general_angle_def( + residue_atoms, dih_angles, fmt_alpha, fmt_angle) + dist_names, dist_atom_idxes = make_general_dist_def( + residues, residue_atoms, hp_residues, dist_atom, fmt_alpha, dist_excl) if "selected_index" in jdata: selected_index = jdata["selected_index"] - selected_angle_index=[] + selected_angle_index = [] for ssi in selected_index: - if ssi==0: + if ssi == 0: selected_angle_index.append(0) - elif ssi !=0 : + elif ssi != 0: selected_angle_index.append(ssi*2-1) selected_angle_index.append(ssi*2) - newselected_angle_index=[i for i in selected_angle_index if i= np.pi : + elif value >= np.pi: value -= 2 * np.pi diff[ii] = value return np.linalg.norm(diff) -def mk_dist (cv, cv_dih_dim) : + +def mk_dist(cv, cv_dih_dim): nframe = cv.shape[0] dist = np.zeros([nframe, nframe]) - for ii in range(nframe) : - for jj in range(ii+1, nframe) : + for ii in range(nframe): + for jj in range(ii+1, nframe): dist[ii][jj] = cv_dist(cv[ii], cv[jj], cv_dih_dim) dist[jj][ii] = dist[ii][jj] return dist -def mk_cluster (dist, distance_threshold) : - cls = cluster.AgglomerativeClustering(n_clusters = None, - linkage='average', - affinity = 'precomputed', + +def mk_cluster(dist, distance_threshold): + cls = cluster.AgglomerativeClustering(n_clusters=None, + linkage='average', + affinity='precomputed', distance_threshold=distance_threshold) cls.fit(dist) return cls.labels_ -def sel_from_cluster (angles, distance_threshold, cv_dih_dim) : - dist = mk_dist (angles, cv_dih_dim) - labels = mk_cluster (dist, distance_threshold) + +def sel_from_cluster(angles, distance_threshold, cv_dih_dim): + dist = mk_dist(angles, cv_dih_dim) + labels = mk_cluster(dist, distance_threshold) # make cluster map cls_map = [] - for ii in range(len(set(labels))) : + for ii in range(len(set(labels))): cls_map.append([]) - for ii in range(len(labels)) : + for ii in range(len(labels)): cls_idx = labels[ii] cls_map[cls_idx].append(ii) # randomly select from cluster cls_sel = [] - np.random.seed(seed = None) - for ii in cls_map : + np.random.seed(seed=None) + for ii in cls_map: _ret = np.random.choice(ii, 1) - cls_sel.append (_ret[0]) + cls_sel.append(_ret[0]) cls_sel.sort() return cls_sel -def _main () : - args = parse_cmd () - angidx = np.loadtxt (args.idx_file) - angles = np.loadtxt (args.cv_file) + +def _main(): + args = parse_cmd() + angidx = np.loadtxt(args.idx_file) + angles = np.loadtxt(args.cv_file) distance_threshold = args.threshold cls_sel = sel_from_cluster(angles, distance_threshold) - - np.savetxt(args.output_idx, angidx[cls_sel], fmt = '%d') - np.savetxt(args.output_cv, angles[cls_sel], fmt = '%.6f') -if __name__ == '__main__' : + np.savetxt(args.output_idx, angidx[cls_sel], fmt='%d') + np.savetxt(args.output_cv, angles[cls_sel], fmt='%.6f') + + +if __name__ == '__main__': _main() diff --git a/rid/lib/cmpf.py b/rid/lib/cmpf.py index a7320544..6875fe83 100755 --- a/rid/lib/cmpf.py +++ b/rid/lib/cmpf.py @@ -1,50 +1,49 @@ -#!/usr/bin/env python3 - import numpy as np import subprocess as sp import argparse def cmpf(cv_dih_dim, plm_out="plm.res.out", kappa_file='kappa.out', center_file='centers.out', tail=0.90, out_put='force.out'): - data = np.loadtxt (plm_out) - data = data[:,1:] + data = np.loadtxt(plm_out) + data = data[:, 1:] mk_kappa_cmd = "grep KAPPA plumed.res.dat | awk '{print $4}' | cut -d '=' -f 2 > kappa.out" - sp.check_call (mk_kappa_cmd, shell = True) + sp.check_call(mk_kappa_cmd, shell=True) - kk=np.loadtxt(kappa_file); - cc=np.loadtxt(center_file); + kk = np.loadtxt(kappa_file) + cc = np.loadtxt(center_file) - nframes=data.shape[0] - ndih_values=data.shape[1] - if cv_dih_dim is not None : + nframes = data.shape[0] + ndih_values = data.shape[1] + if cv_dih_dim is not None: ndih_values = cv_dih_dim - for ii in range (1, nframes) : - for jj in range (ndih_values) : - if data[ii,jj] - data[0,jj] >= np.pi : - data[ii,jj] -= np.pi * 2. - elif data[ii,jj] - data[0,jj] < -np.pi : - data[ii,jj] += np.pi * 2. + for ii in range(1, nframes): + for jj in range(ndih_values): + if data[ii, jj] - data[0, jj] >= np.pi: + data[ii, jj] -= np.pi * 2. + elif data[ii, jj] - data[0, jj] < -np.pi: + data[ii, jj] += np.pi * 2. start_f = int(nframes*(1-tail)) - avgins = np.average (data[start_f:,:], axis = 0) + avgins = np.average(data[start_f:, :], axis=0) - diff=np.zeros (avgins.shape) - for ii in range(len(avgins)) : + diff = np.zeros(avgins.shape) + for ii in range(len(avgins)): diff[ii] = avgins[ii] - cc[ii] - if (ii < ndih_values) : - if diff[ii] >= np.pi : + if (ii < ndih_values): + if diff[ii] >= np.pi: diff[ii] -= np.pi * 2. - elif diff[ii] < -np.pi : + elif diff[ii] < -np.pi: diff[ii] += np.pi * 2. - ff = np.multiply ( kk, diff ); - np.savetxt (out_put, np.reshape(ff, [1,-1]), fmt='%.10e') + ff = np.multiply(kk, diff) + np.savetxt(out_put, np.reshape(ff, [1, -1]), fmt='%.10e') + if __name__ == "__main__": parser = argparse.ArgumentParser() - parser.add_argument('-c','--cv-dih-dim', type=int, + parser.add_argument('-c', '--cv-dih-dim', type=int, help='the list of cv dimension number(dihidral)') args = parser.parse_args() cmpf(args.cv_dih_dim) diff --git a/rid/lib/gen/gen_mdp.py b/rid/lib/gen/gen_mdp.py index 9daa7536..a70aaf69 100644 --- a/rid/lib/gen/gen_mdp.py +++ b/rid/lib/gen/gen_mdp.py @@ -1,4 +1,5 @@ -import re, os +import re +import os from rid import ROOT_PATH @@ -58,13 +59,14 @@ def _general_mdp(title, temperature=300, define=None, dt=0.002, nsteps=50000, fr ret += "tcoupl = v-rescale\n" ret += "tc-grps = water non-water\n" ret += "tau-t = 0.2 0.2\n" - ret += "ref-t = {} {}\n".format(temperature, temperature) + ret += "ref-t = {} {}\n".format( + temperature, temperature) # Pressure ret += "pcoupl = parrinello-rahman\n" ret += "pcoupltype = Isotropic\n" ret += "tau-p = 1.5\n" ret += "compressibility = 4.5e-5\n" - ret +="ref-p = 1.0\n" + ret += "ref-p = 1.0\n" ret += "refcoord-scaling = No\n" ret += "gen-vel = no\n" ret += "gen-temp = {}\n".format(temperature) @@ -94,11 +96,13 @@ def _general_mdp(title, temperature=300, define=None, dt=0.002, nsteps=50000, fr ret += "userreal4 = 0\n" return ret + def general_mdp(title, temperature=300, define=None, dt=0.002, nsteps=50000, frame_freq=500): ret = "; File {} was generated.\n".format(title) with open("{}/template/grompp.mdp".format(ROOT_PATH), 'r') as mdp: ret += mdp.read() - ret = re.sub("ref-t.*=.*", "ref-t = {} {}".format(temperature, temperature), ret) + ret = re.sub( + "ref-t.*=.*", "ref-t = {} {}".format(temperature, temperature), ret) ret = re.sub("gen-temp.*=.*", "gen-temp = {}".format(temperature), ret) if define is None: pass @@ -115,28 +119,32 @@ def general_mdp(title, temperature=300, define=None, dt=0.002, nsteps=50000, fra return ret -def gen_grompp_bias (nsteps, frame_freq, title='bias_md', temperature=300, define=None, dt=0.002) : +def gen_grompp_bias(nsteps, frame_freq, title='bias_md', temperature=300, define=None, dt=0.002): # re.sub (pattern, subst, file_string) - ret = general_mdp(title, temperature=temperature, nsteps=nsteps, frame_freq=frame_freq, dt=dt) + ret = general_mdp(title, temperature=temperature, + nsteps=nsteps, frame_freq=frame_freq, dt=dt) return ret -def gen_grompp_res (nsteps, frame_freq, title='res_md', temperature=300, define="-DPOSRE", dt=0.002) : - ret = general_mdp(title, temperature=temperature, define=define, nsteps=nsteps, frame_freq=frame_freq, dt=dt) +def gen_grompp_res(nsteps, frame_freq, title='res_md', temperature=300, define="-DPOSRE", dt=0.002): + ret = general_mdp(title, temperature=temperature, define=define, + nsteps=nsteps, frame_freq=frame_freq, dt=dt) ret = re.sub("nstxout.*=.*", "nstxout = %d" % 0, ret) ret = re.sub("nstvout.*=.*", "nstvout = %d" % 0, ret) ret = re.sub("nstfout.*=.*", "nstfout = %d" % 0, ret) ret = re.sub("nstenergy.*=.*", "nstenergy = %d" % 0, ret) return ret + def make_grompp(out_path, mdp_type, nsteps, frame_freq, title=None, temperature=300, define=None, dt=0.002): if mdp_type == 'bias': if os.path.basename(out_path) == '': out_path = os.path.abspath(out_path) + "/grompp.mdp" if title is None: title = 'bias_md' - ret = gen_grompp_bias (nsteps, frame_freq, title=title, temperature=temperature, define=define, dt=dt) - + ret = gen_grompp_bias(nsteps, frame_freq, title=title, + temperature=temperature, define=define, dt=dt) + if mdp_type == 'res': if os.path.basename(out_path) == '': out_path = os.path.abspath(out_path) + "/grompp_restraint.mdp" @@ -144,31 +152,32 @@ def make_grompp(out_path, mdp_type, nsteps, frame_freq, title=None, temperature= title = 'res_md' if define is None: define = "-DPOSRE" - ret = gen_grompp_res (nsteps, frame_freq, title=title, temperature=temperature, define=define, dt=dt) - + ret = gen_grompp_res(nsteps, frame_freq, title=title, + temperature=temperature, define=define, dt=dt) + with open(out_path, 'w') as mdp: mdp.write(ret) +def modify_grompp_bias(gro_file, nsteps, frame_freq): + replace(gro_file, "nsteps.*=.*", "nsteps = %d" % nsteps) + replace(gro_file, "nstxout.*=.*", "nstxout = %d" % frame_freq) + replace(gro_file, "nstvout.*=.*", "nstvout = %d" % frame_freq) + replace(gro_file, "nstfout.*=.*", "nstfout = %d" % frame_freq) + replace(gro_file, "nstxtcout.*=.*", "nstxtcout = %d" % frame_freq) + replace(gro_file, "nstenergy.*=.*", "nstenergy = %d" % frame_freq) + -def modify_grompp_bias (gro_file, nsteps, frame_freq) : - replace (gro_file, "nsteps.*=.*", "nsteps = %d" % nsteps) - replace (gro_file, "nstxout.*=.*", "nstxout = %d" % frame_freq) - replace (gro_file, "nstvout.*=.*", "nstvout = %d" % frame_freq) - replace (gro_file, "nstfout.*=.*", "nstfout = %d" % frame_freq) - replace (gro_file, "nstxtcout.*=.*", "nstxtcout = %d" % frame_freq) - replace (gro_file, "nstenergy.*=.*", "nstenergy = %d" % frame_freq) +def modify_grompp_res(gro_file, nsteps, frame_freq): + replace(gro_file, "nsteps.*=.*", "nsteps = %d" % nsteps) + replace(gro_file, "nstxout.*=.*", "nstxout = %d" % 0) + replace(gro_file, "nstvout.*=.*", "nstvout = %d" % 0) + replace(gro_file, "nstfout.*=.*", "nstfout = %d" % 0) + replace(gro_file, "nstxtcout.*=.*", "nstxtcout = %d" % frame_freq) + replace(gro_file, "nstenergy.*=.*", "nstenergy = %d" % frame_freq) -def modify_grompp_res (gro_file, nsteps, frame_freq) : - replace (gro_file, "nsteps.*=.*", "nsteps = %d" % nsteps) - replace (gro_file, "nstxout.*=.*", "nstxout = %d" % 0) - replace (gro_file, "nstvout.*=.*", "nstvout = %d" % 0) - replace (gro_file, "nstfout.*=.*", "nstfout = %d" % 0) - replace (gro_file, "nstxtcout.*=.*", "nstxtcout = %d" % frame_freq) - replace (gro_file, "nstenergy.*=.*", "nstenergy = %d" % frame_freq) - if __name__ == '__main__': con = gen_mdp('mdout', 320) with open('./test.mdp', 'w') as mdp: - mdp.write(con) \ No newline at end of file + mdp.write(con) diff --git a/rid/lib/gen/gen_plumed.py b/rid/lib/gen/gen_plumed.py index 47c190ca..d5a17aae 100644 --- a/rid/lib/gen/gen_plumed.py +++ b/rid/lib/gen/gen_plumed.py @@ -1,71 +1,77 @@ #!/usr/bin/env python3 -import argparse, json, os, sys +import argparse +import json +import os +import sys import numpy as np from rid.lib.make_ndx import make_ndx, make_protein_atom_index from rid.lib.utils import replace, print_list, print_repeat_list from rid.lib.make_def import make_general_angle_def, make_general_dist_def, make_angle_def, make_dist_def -def make_restraint (angle_names, - kappa, - at) : +def make_restraint(angle_names, + kappa, + at): ret = "" res_names = [] - for angle_print in angle_names : + for angle_print in angle_names: res_name = "res-" + angle_print res_names.append(res_name) - ret += ( (res_name + ":") + " " + - "RESTRAINT " + - ("ARG=" + angle_print).ljust(16) + " " + - "KAPPA=" + str(kappa) + " " + - "AT=" + str(at) + " " + - "\n" ) + ret += ((res_name + ":") + " " + + "RESTRAINT " + + ("ARG=" + angle_print).ljust(16) + " " + + "KAPPA=" + str(kappa) + " " + + "AT=" + str(at) + " " + + "\n") return ret, res_names -def make_deep_bias (angle_names, - trust_lvl_1 = 1.0, - trust_lvl_2 = 2.0, - model = "graph.pb") : - arg_list = print_list (angle_names) - return ("dpfe: " + - "DEEPFE " + - "TRUST_LVL_1=" + str(trust_lvl_1) + " " + + +def make_deep_bias(angle_names, + trust_lvl_1=1.0, + trust_lvl_2=2.0, + model="graph.pb"): + arg_list = print_list(angle_names) + return ("dpfe: " + + "DEEPFE " + + "TRUST_LVL_1=" + str(trust_lvl_1) + " " + "TRUST_LVL_2=" + str(trust_lvl_2) + " " + "MODEL=" + model + " " + - "ARG=" + str(arg_list) + " " + - "\n" ) + "ARG=" + str(arg_list) + " " + + "\n") + -def make_print (names, - stride, - file_name) : +def make_print(names, + stride, + file_name): arg_list = print_list(names) return ("PRINT " + "STRIDE=" + str(stride) + " " + - "ARG=" + str(arg_list) + " " + - "FILE=" + str(file_name) + " " + - "\n" ) + "ARG=" + str(arg_list) + " " + + "FILE=" + str(file_name) + " " + + "\n") + -def make_wholemolecules (atom_index) : +def make_wholemolecules(atom_index): arg_list = print_list(atom_index) return ("WHOLEMOLECULES" + " " + "ENTITY0=" + arg_list + - "\n") - - -def general_plumed (TASK, - CONF, - JSON, - kappa = 500.0, - temp = 3000.0, - tau = 10.0, - gamma = 0.1, - pstride = 5, - pfile = "plm.out") : - residues, residue_atoms = make_ndx (CONF) + "\n") + + +def general_plumed(TASK, + CONF, + JSON, + kappa=500.0, + temp=3000.0, + tau=10.0, + gamma=0.1, + pstride=5, + pfile="plm.out"): + residues, residue_atoms = make_ndx(CONF) protein_atom_idxes = make_protein_atom_index(CONF) - fp = open (JSON, 'r') - jdata = json.load (fp) + fp = open(JSON, 'r') + jdata = json.load(fp) fp.close() dih_angles = jdata["dih_angles"] fmt_alpha = jdata["alpha_idx_fmt"] @@ -73,37 +79,41 @@ def general_plumed (TASK, hp_residues = [] dist_atom = [] dist_excl = 10000 - if "hp_residues" in jdata : + if "hp_residues" in jdata: hp_residues = jdata["hp_residues"] if "dist_atom" in jdata: dist_atom = jdata["dist_atom"] if "dist_excl" in jdata: dist_excl = jdata["dist_excl"] - angle_names, angle_atom_idxes = make_general_angle_def(residue_atoms, dih_angles, fmt_alpha, fmt_angle) + angle_names, angle_atom_idxes = make_general_angle_def( + residue_atoms, dih_angles, fmt_alpha, fmt_angle) + + dist_names, dist_atom_idxes = make_general_dist_def( + residues, residue_atoms, hp_residues, dist_atom, fmt_alpha, dist_excl) - dist_names, dist_atom_idxes = make_general_dist_def(residues, residue_atoms, hp_residues, dist_atom, fmt_alpha, dist_excl) - if "selected_index" in jdata: selected_index = jdata["selected_index"] - selected_angle_index=[] + selected_angle_index = [] for ssi in selected_index: - if ssi==0: + if ssi == 0: selected_angle_index.append(0) - elif ssi !=0 : + elif ssi != 0: selected_angle_index.append(ssi*2-1) selected_angle_index.append(ssi*2) - newselected_angle_index=[i for i in selected_angle_index if i 0 : + if len(dist_names) > 0: ret += make_wholemolecules(protein_atom_idxes) ret += "\n" ret += (make_angle_def(new_angle_names, new_angle_atom_idxes)) @@ -111,32 +121,34 @@ def general_plumed (TASK, ret += "\n" cv_names = new_angle_names + dist_names - if TASK == "res" : + if TASK == "res": ptr, ptr_names = make_restraint(cv_names, kappa, 0.0) ret += (ptr) ret += "\n" - elif TASK == "dpbias" : + elif TASK == "dpbias": ret += (make_deep_bias(cv_names)) ret += "\n" - elif TASK == "bf" : + elif TASK == "bf": None - else : - raise RuntimeError ("unknow task: " + TASK) - ret += (make_print(cv_names, pstride, pfile)) + else: + raise RuntimeError("unknow task: " + TASK) + ret += (make_print(cv_names, pstride, pfile)) ret += "\n" return ret -def make_plumed (OUT, + +def make_plumed(OUT, TASK, CONF, JSON, - kappa = 500.0, - temp = 3000.0, - tau = 10.0, - gamma = 0.1, - pstride = 5, - pfile = "plm.out"): - ret = general_plumed(TASK, CONF, JSON, kappa=kappa, temp=temp, tau=tau, gamma=gamma, pstride=pstride, pfile=pfile) + kappa=500.0, + temp=3000.0, + tau=10.0, + gamma=0.1, + pstride=5, + pfile="plm.out"): + ret = general_plumed(TASK, CONF, JSON, kappa=kappa, temp=temp, + tau=tau, gamma=gamma, pstride=pstride, pfile=pfile) if os.path.basename(OUT) == '': if TASK == "dpbias": OUT = os.path.abspath(OUT) + "/plumed.dat" @@ -151,59 +163,64 @@ def make_plumed (OUT, def conf_enhc_plumed(plm_conf, plu_type, graph_list, enhc_trust_lvl_1=None, enhc_trust_lvl_2=None, frame_freq=None, enhc_out_plm=None): if plu_type == "enhc": replace(plm_conf, "MODEL=[^ ]* ", ("MODEL=%s " % graph_list)) - replace(plm_conf, "TRUST_LVL_1=[^ ]* ", ("TRUST_LVL_1=%f " % enhc_trust_lvl_1)) - replace(plm_conf, "TRUST_LVL_2=[^ ]* ", ("TRUST_LVL_2=%f " % enhc_trust_lvl_2)) + replace(plm_conf, "TRUST_LVL_1=[^ ]* ", + ("TRUST_LVL_1=%f " % enhc_trust_lvl_1)) + replace(plm_conf, "TRUST_LVL_2=[^ ]* ", + ("TRUST_LVL_2=%f " % enhc_trust_lvl_2)) replace(plm_conf, "STRIDE=[^ ]* ", ("STRIDE=%d " % frame_freq)) replace(plm_conf, "FILE=[^ ]* ", ("FILE=%s " % enhc_out_plm)) elif plu_type == "bf": replace(plm_conf, "STRIDE=[^ ]* ", ("STRIDE=%d " % frame_freq)) replace(plm_conf, "FILE=[^ ]* ", ("FILE=%s " % enhc_out_plm)) + def make_res_templ_plumed(plm_path, conf_file, cv_file, res_kappa, res_ang_stride, res_prt_file): - ret = general_plumed ("res", conf_file, cv_file, - kappa = res_kappa, - pstride = res_ang_stride, - pfile = res_prt_file) + ret = general_plumed("res", conf_file, cv_file, + kappa=res_kappa, + pstride=res_ang_stride, + pfile=res_prt_file) if os.path.basename(plm_path) == "": plm_path = os.path.abspath(plm_path) + "/plumed.res.templ" with open(plm_path, "w") as fp: - fp.write (ret) + fp.write(ret) + def conf_res_plumed(plm_path, frame_freq): - replace (plm_path, "STRIDE=[^ ]* ", "STRIDE=%d " % frame_freq) + replace(plm_path, "STRIDE=[^ ]* ", "STRIDE=%d " % frame_freq) -def _main () : +def _main(): parser = argparse.ArgumentParser() - parser.add_argument("TASK", type = str, + parser.add_argument("TASK", type=str, help="the type of task, either res, afed or dpbias") - parser.add_argument("CONF", type=str, + parser.add_argument("CONF", type=str, help="the conf file") - parser.add_argument("JSON", type=str, + parser.add_argument("JSON", type=str, help="the json file defining the dih angles") - parser.add_argument("-k", "--kappa", default=500, type=float, + parser.add_argument("-k", "--kappa", default=500, type=float, help="the spring constant") - parser.add_argument("-T", "--temp", default=3000.0, type=float, + parser.add_argument("-T", "--temp", default=3000.0, type=float, help="the temperature of afed") - parser.add_argument("-t", "--tau", default=10.0, type=float, + parser.add_argument("-t", "--tau", default=10.0, type=float, help="the relaxation timescale of afed") - parser.add_argument("-g", "--gamma", default=0.1, type=float, + parser.add_argument("-g", "--gamma", default=0.1, type=float, help="the frection const of afed") - parser.add_argument("-s", "--stride", default=5, type=int, + parser.add_argument("-s", "--stride", default=5, type=int, help="the printing stride") - parser.add_argument("-f", "--print-file", default="plm.out", type=str, + parser.add_argument("-f", "--print-file", default="plm.out", type=str, help="the printing file") args = parser.parse_args() - ret = general_plumed (args.TASK, args.CONF, args.JSON, args.kappa, args.temp, args.tau, args.gamma, args.stride, args.print_file) + ret = general_plumed(args.TASK, args.CONF, args.JSON, args.kappa, + args.temp, args.tau, args.gamma, args.stride, args.print_file) + + print(ret) - print (ret) if __name__ == '__main__': # _main() - CONF= "/home/dongdong/wyz/rid-kit/tests/benchmark_mol/conf.gro" + CONF = "/home/dongdong/wyz/rid-kit/tests/benchmark_mol/conf.gro" JSON = "/home/dongdong/wyz/rid-kit/tests/benchmark_json/cv.json" TASK = "dpbias" - general_plumed (TASK,CONF,JSON,kappa = 500.0,temp = 3000.0, tau = 10.0, gamma = 0.1, pstride = 5, pfile = "plm.out") - - + general_plumed(TASK, CONF, JSON, kappa=500.0, temp=3000.0, + tau=10.0, gamma=0.1, pstride=5, pfile="plm.out") diff --git a/rid/lib/gen/gen_shell.py b/rid/lib/gen/gen_shell.py index 21d33fe6..e6e6d630 100644 --- a/rid/lib/gen/gen_shell.py +++ b/rid/lib/gen/gen_shell.py @@ -1,34 +1,35 @@ import os from rid import ROOT_PATH + def gen_res_shell(shell_path): -# ret = """#!/bin/bash + # ret = """#!/bin/bash -# targets=$* -# res_names=`grep RESTRAINT plumed.res.templ | cut -d ':' -f 1` -# nres=`echo $res_names | wc -w` + # targets=$* + # res_names=`grep RESTRAINT plumed.res.templ | cut -d ':' -f 1` + # nres=`echo $res_names | wc -w` -# if test $nres -ne $#; then -# echo input number of angles $# does not match number of restraint $nres -# exit -# fi + # if test $nres -ne $#; then + # echo input number of angles $# does not match number of restraint $nres + # exit + # fi -# rm -f plumed.res.dat -# cp plumed.res.templ plumed.res.dat + # rm -f plumed.res.dat + # cp plumed.res.templ plumed.res.dat -# count=0 -# centers="" + # count=0 + # centers="" -# for ii in $res_names -# do -# arad=$1 -# centers="$centers $arad" -# sed -i "/$ii/s/AT=.*/AT=$arad/g" plumed.res.dat -# shift 1 -# done + # for ii in $res_names + # do + # arad=$1 + # centers="$centers $arad" + # sed -i "/$ii/s/AT=.*/AT=$arad/g" plumed.res.dat + # shift 1 + # done -# echo $centers > centers.out -# """ + # echo $centers > centers.out + # """ with open("{}/template/general_mkres.sh".format(ROOT_PATH), 'r') as shell: ret = shell.read() if os.path.basename(shell_path) == '': @@ -38,5 +39,6 @@ def gen_res_shell(shell_path): shell_path = os.path.abspath(shell_path) print(shell_path + " was generated.") + if __name__ == '__main__': gen_res_shell("./") diff --git a/rid/lib/gen/make_mdp.py b/rid/lib/gen/make_mdp.py index 4a350383..672318c2 100644 --- a/rid/lib/gen/make_mdp.py +++ b/rid/lib/gen/make_mdp.py @@ -1,17 +1,19 @@ from rid.lib.utils import replace -def make_grompp_bias (gro_file, nsteps, frame_freq) : - replace (gro_file, "nsteps.*=.*", "nsteps = %d" % nsteps) - replace (gro_file, "nstxout.*=.*", "nstxout = %d" % frame_freq) - replace (gro_file, "nstvout.*=.*", "nstvout = %d" % frame_freq) - replace (gro_file, "nstfout.*=.*", "nstfout = %d" % frame_freq) - replace (gro_file, "nstxtcout.*=.*", "nstxtcout = %d" % frame_freq) - replace (gro_file, "nstenergy.*=.*", "nstenergy = %d" % frame_freq) -def make_grompp_res (gro_file, nsteps, frame_freq) : - replace (gro_file, "nsteps.*=.*", "nsteps = %d" % nsteps) - replace (gro_file, "nstxout.*=.*", "nstxout = %d" % 0) - replace (gro_file, "nstvout.*=.*", "nstvout = %d" % 0) - replace (gro_file, "nstfout.*=.*", "nstfout = %d" % 0) - replace (gro_file, "nstxtcout.*=.*", "nstxtcout = %d" % frame_freq) - replace (gro_file, "nstenergy.*=.*", "nstenergy = %d" % frame_freq) \ No newline at end of file +def make_grompp_bias(gro_file, nsteps, frame_freq): + replace(gro_file, "nsteps.*=.*", "nsteps = %d" % nsteps) + replace(gro_file, "nstxout.*=.*", "nstxout = %d" % frame_freq) + replace(gro_file, "nstvout.*=.*", "nstvout = %d" % frame_freq) + replace(gro_file, "nstfout.*=.*", "nstfout = %d" % frame_freq) + replace(gro_file, "nstxtcout.*=.*", "nstxtcout = %d" % frame_freq) + replace(gro_file, "nstenergy.*=.*", "nstenergy = %d" % frame_freq) + + +def make_grompp_res(gro_file, nsteps, frame_freq): + replace(gro_file, "nsteps.*=.*", "nsteps = %d" % nsteps) + replace(gro_file, "nstxout.*=.*", "nstxout = %d" % 0) + replace(gro_file, "nstvout.*=.*", "nstvout = %d" % 0) + replace(gro_file, "nstfout.*=.*", "nstfout = %d" % 0) + replace(gro_file, "nstxtcout.*=.*", "nstxtcout = %d" % frame_freq) + replace(gro_file, "nstenergy.*=.*", "nstenergy = %d" % frame_freq) diff --git a/rid/lib/machine.py b/rid/lib/machine.py index ebb40919..3658d1b5 100644 --- a/rid/lib/machine.py +++ b/rid/lib/machine.py @@ -6,24 +6,25 @@ from dpdispatcher.slurm import Slurm from dpdispatcher.machine import Machine + def set_resource(json_file, target='enhcMD'): - fp = open (json_file, 'r') - jdata = json.load (fp) + fp = open(json_file, 'r') + jdata = json.load(fp) fp.close() resources_dict = jdata[target]["resources"] resources = Resources.load_from_dict(resources_dict) return resources + def set_machine(json_file, target="enhcMD"): - fp = open (json_file, 'r') - jdata = json.load (fp) + fp = open(json_file, 'r') + jdata = json.load(fp) fp.close() machine_dict = jdata[target]["machine"] machine = Machine.load_from_dict(machine_dict) # machine_dict["batch_type"] = batch_dict["batch_type"].lower() return machine - if __name__ == "__main__": - set_machine("/home/dongdong/wyz/rid-kit/examples/machine.json", "cmpf") \ No newline at end of file + set_machine("/home/dongdong/wyz/rid-kit/examples/machine.json", "cmpf") diff --git a/rid/lib/make_def.py b/rid/lib/make_def.py index 4b570830..780f75f6 100644 --- a/rid/lib/make_def.py +++ b/rid/lib/make_def.py @@ -1,69 +1,72 @@ -import os, glob +import os +import glob from rid.lib.utils import replace, print_list, print_repeat_list -def make_general_angle_def (residue_atoms, - dih_angles, - fmt_alpha = "%2d", - fmt_angle = "%2d") : + +def make_general_angle_def(residue_atoms, + dih_angles, + fmt_alpha="%2d", + fmt_angle="%2d"): """ Inputs: residue_atoms: the atoms in each residule, returned by make_ndx dih_angles: the definition of dihedral angles fmt_alpha: the format of printing residue index fmt_angle: the format of printing angle index - + Returns: angle_names: the dihedral angle names in format "resid_idx-angle_idx" angle_atom_idxes: the atom indexs of each dihedral angle """ angle_names = [] angle_atom_idxes = [] - for ii in range(len(residue_atoms)) : + for ii in range(len(residue_atoms)): resid = residue_atoms[ii] - for jj in range(len(dih_angles)) : - angle = dih_angles[jj] + for jj in range(len(dih_angles)): + angle = dih_angles[jj] angle_print = "dih-" + (fmt_alpha % ii) + "-" + (fmt_angle % jj) find_angle = True atom_idxes = [] - for atom in angle : + for atom in angle: shifted_resid_idx = ii + atom['resid_shift'] - if shifted_resid_idx < 0 or shifted_resid_idx == len(residue_atoms) : - find_angle = False + if shifted_resid_idx < 0 or shifted_resid_idx == len(residue_atoms): + find_angle = False break shifted_resid = residue_atoms[shifted_resid_idx] atom_name_list = atom['name'] - if not any([(kk in shifted_resid) for kk in atom_name_list]) : + if not any([(kk in shifted_resid) for kk in atom_name_list]): find_angle = False break - for atom_name in atom_name_list : - if atom_name in shifted_resid : + for atom_name in atom_name_list: + if atom_name in shifted_resid: atom_idxes.append(shifted_resid[atom_name]) break - if find_angle : + if find_angle: assert(len(atom_idxes) == 4) angle_names.append(angle_print) angle_atom_idxes.append(atom_idxes) - + return angle_names, angle_atom_idxes -def make_general_dist_def (residues, - residue_atoms, - sel_residue_names, - sel_atom_names, - fmt_residue = "%02d", - exclude = 7) : - + +def make_general_dist_def(residues, + residue_atoms, + sel_residue_names, + sel_atom_names, + fmt_residue="%02d", + exclude=7): + sel_residue_idx = [] sel_atom_idx = [] - for ii in range(len(residues)) : - if residues[ii][0] in sel_residue_names : + for ii in range(len(residues)): + if residues[ii][0] in sel_residue_names: find_atom = False - for jj in sel_atom_names : - if jj in residue_atoms[ii] : + for jj in sel_atom_names: + if jj in residue_atoms[ii]: find_atom = True break - if not find_atom : + if not find_atom: continue sel_atom_name = jj sel_residue_idx.append(ii) @@ -71,40 +74,42 @@ def make_general_dist_def (residues, dist_names = [] dist_atom_idxes = [] - for ii in range(len(sel_residue_idx)) : - for jj in range(ii+1, len(sel_residue_idx)) : + for ii in range(len(sel_residue_idx)): + for jj in range(ii+1, len(sel_residue_idx)): ri = sel_residue_idx[ii] rj = sel_residue_idx[jj] ai = sel_atom_idx[ii] aj = sel_atom_idx[jj] - if rj - ri < exclude : + if rj - ri < exclude: continue - dist_names.append ("dist-" + (fmt_residue % ri) + "-" + (fmt_residue % rj)) - dist_atom_idxes.append ([ai, aj]) + dist_names.append("dist-" + (fmt_residue % + ri) + "-" + (fmt_residue % rj)) + dist_atom_idxes.append([ai, aj]) return dist_names, dist_atom_idxes -def make_angle_def (angle_names, - angle_atom_idxes) : + +def make_angle_def(angle_names, + angle_atom_idxes): ret = "" - for angle_print, atom_idxes in zip(angle_names, angle_atom_idxes) : + for angle_print, atom_idxes in zip(angle_names, angle_atom_idxes): mylist = print_list(atom_idxes) - ret += ( (angle_print + ":") + " " + - "TORSION " + - "ATOMS=" + + ret += ((angle_print + ":") + " " + + "TORSION " + + "ATOMS=" + mylist + " " + - "\n") + "\n") return ret -def make_dist_def (dist_names, - dist_atom_idxes) : +def make_dist_def(dist_names, + dist_atom_idxes): ret = "" - for dist_print, atom_idxes in zip(dist_names, dist_atom_idxes) : + for dist_print, atom_idxes in zip(dist_names, dist_atom_idxes): mylist = print_list(atom_idxes) - ret += (dist_print + ":" + " " + + ret += (dist_print + ":" + " " + "DISTANCE" + " " - "ATOMS=" + + "ATOMS=" + mylist + " " + - "\n") + "\n") return ret diff --git a/rid/lib/make_ndx.py b/rid/lib/make_ndx.py index 41e64deb..dc9d1ec5 100755 --- a/rid/lib/make_ndx.py +++ b/rid/lib/make_ndx.py @@ -2,50 +2,58 @@ import json -amoni_acids = ["ARG", "HIS", "LYS", 'ASP', 'GLU', 'SER', 'THR', 'ASN', 'GLN', 'CYS', 'SEC', 'GLY', 'PRO', 'ALA', 'VAL', 'ILE', 'LEU', 'MET', 'PHE', 'TYR', 'TRP', 'ACE', 'NME'] +amoni_acids = ["ARG", "HIS", "LYS", 'ASP', 'GLU', 'SER', 'THR', 'ASN', 'GLN', 'CYS', 'SEC', + 'GLY', 'PRO', 'ALA', 'VAL', 'ILE', 'LEU', 'MET', 'PHE', 'TYR', 'TRP', 'ACE', 'NME'] main_chain_atom_name = ["N", "CA", "C", "O", "OC1", "CB", "CH3"] -def get_res_idx (line) : + +def get_res_idx(line): res = line[0:5] res = res.strip() return int(res) -def get_res_name (line) : + +def get_res_name(line): res = line[5:10] res = res.strip() return str(res) -def get_atom_idx (line) : + +def get_atom_idx(line): atom = line[15:20] atom = atom.strip() return int(atom) -def get_atom_name (line) : + +def get_atom_name(line): atom = line[10:15] atom = atom.strip() return str(atom) -def make_residue_atoms (res, istart, iend) : + +def make_residue_atoms(res, istart, iend): atom_names = [] atom_idxes = [] - for ii in range(istart, iend) : - if get_atom_name(res[ii]) in main_chain_atom_name : + for ii in range(istart, iend): + if get_atom_name(res[ii]) in main_chain_atom_name: atom_names.append(get_atom_name(res[ii])) - atom_idxes.append(get_atom_idx (res[ii])) - if len(set(atom_names)) != len(atom_names) : - raise RuntimeError("find duplicated atoms in residue with atoms: %d - %d " % (istart, iend)) + atom_idxes.append(get_atom_idx(res[ii])) + if len(set(atom_names)) != len(atom_names): + raise RuntimeError( + "find duplicated atoms in residue with atoms: %d - %d " % (istart, iend)) resid = {} - for nn,ii in zip(atom_names, atom_idxes) : + for nn, ii in zip(atom_names, atom_idxes): resid[nn] = ii return resid -def make_ndx (fname) : + +def make_ndx(fname): # get lines with open(fname) as f: content = f.readlines() # get atom lines res = [] - for ii in range(2,len(content)-1) : + for ii in range(2, len(content)-1): res.append(content[ii]) # check number of residue resid_idx = [get_res_idx(ii) for ii in res] @@ -53,55 +61,57 @@ def make_ndx (fname) : numb_resid = resid_idx[-1] # residues atom count resid_atom_count = [] - for ii in range(1, numb_resid+1) : - resid_atom_count.append( sum([idx == ii for idx in resid_idx]) ) + for ii in range(1, numb_resid+1): + resid_atom_count.append(sum([idx == ii for idx in resid_idx])) # construct residues residues = [] residue_atoms = [] istart = 0 - for numb_atoms in resid_atom_count : + for numb_atoms in resid_atom_count: iend = istart + numb_atoms residues.append([get_res_name(res[istart]), istart, iend]) residue_atoms.append(make_residue_atoms(res, istart, iend)) istart = iend - # + # return residues, residue_atoms -def make_protein_atom_index (fname) : + +def make_protein_atom_index(fname): ret = [] with open(fname) as f: content = f.readlines() res = [] - for ii in range(2,len(content)-1) : + for ii in range(2, len(content)-1): res.append(content[ii]) - for ii in res : - if get_res_name(ii) in amoni_acids : + for ii in res: + if get_res_name(ii) in amoni_acids: ret.append(get_atom_idx(ii)) return ret -def _main () : - residues, residue_atoms = make_ndx ("conf.gro") - fp = open ("dih.json", 'r') - jdata = json.load (fp) + +def _main(): + residues, residue_atoms = make_ndx("conf.gro") + fp = open("dih.json", 'r') + jdata = json.load(fp) dih_angles = jdata["dih_angles"] fmt_alpha = jdata["alpha_idx_fmt"] fmt_angle = jdata["angle_idx_fmt"] - - angle_names, angle_atom_idxes = make_general_angle_def(residue_atoms, dih_angles, fmt_alpha, fmt_angle) - for angle_print, atom_idxes in zip(angle_names, angle_atom_idxes) : + + angle_names, angle_atom_idxes = make_general_angle_def( + residue_atoms, dih_angles, fmt_alpha, fmt_angle) + for angle_print, atom_idxes in zip(angle_names, angle_atom_idxes): mylist = "" for kk in atom_idxes: - if len(mylist) == 0 : + if len(mylist) == 0: mylist = str(kk) - else : + else: mylist += "," + str(kk) - print ( (angle_print + ":") + " " + - "TORSION " + - "ATOMS=" + - mylist + " " + - "") + print((angle_print + ":") + " " + + "TORSION " + + "ATOMS=" + + mylist + " " + + "") + if __name__ == '__main__': _main() - - diff --git a/rid/lib/nn/__init__.py b/rid/lib/nn/__init__.py index 892e4105..8ff34cc4 100644 --- a/rid/lib/nn/__init__.py +++ b/rid/lib/nn/__init__.py @@ -1,3 +1,3 @@ import sys -NN_PATH=__path__[0] -sys.path.append(NN_PATH) \ No newline at end of file +NN_PATH = __path__[0] +sys.path.append(NN_PATH) diff --git a/rid/lib/nn/freeze.py b/rid/lib/nn/freeze.py index 77f4f8ff..3eb997bb 100755 --- a/rid/lib/nn/freeze.py +++ b/rid/lib/nn/freeze.py @@ -1,19 +1,21 @@ #!/usr/bin/env python3 -import os, argparse +import os +import argparse import sys import tensorflow as tf from tensorflow.python.framework import graph_util from tensorflow.python.framework import ops -def freeze_graph(model_folder, - output, + +def freeze_graph(model_folder, + output, output_node_names="o_energy,o_forces"): # We retrieve our checkpoint fullpath checkpoint = tf.train.get_checkpoint_state(model_folder) input_checkpoint = checkpoint.model_checkpoint_path - + # We precise the file fullname of our freezed graph absolute_model_folder = "/".join(input_checkpoint.split('/')[:-1]) output_graph = absolute_model_folder + "/" + output @@ -25,9 +27,10 @@ def freeze_graph(model_folder, # We clear devices to allow TensorFlow to control on which device it will load operations clear_devices = True - + # We import the meta graph and retrieve a Saver - saver = tf.train.import_meta_graph(input_checkpoint + '.meta', clear_devices=clear_devices) + saver = tf.train.import_meta_graph( + input_checkpoint + '.meta', clear_devices=clear_devices) # We retrieve the protobuf graph definition graph = tf.get_default_graph() @@ -39,10 +42,11 @@ def freeze_graph(model_folder, # We use a built-in TF helper to export variables to constants output_graph_def = graph_util.convert_variables_to_constants( - sess, # The session is used to retrieve the weights - input_graph_def, # The graph_def is used to retrieve the nodes - output_node_names.split(",") # The output node names are used to select the usefull nodes - ) + sess, # The session is used to retrieve the weights + input_graph_def, # The graph_def is used to retrieve the nodes + # The output node names are used to select the usefull nodes + output_node_names.split(",") + ) # Finally we serialize and dump the output graph to the filesystem with tf.gfile.GFile(output_graph, "wb") as f: @@ -55,11 +59,11 @@ def freeze_graph(model_folder, default_frozen_nodes = "o_energy,o_forces" parser = argparse.ArgumentParser() - parser.add_argument("-d", "--folder", type=str, default = ".", + parser.add_argument("-d", "--folder", type=str, default=".", help="path to checkpoint folder") - parser.add_argument("-o", "--output", type=str, default = "frozen_model.pb", + parser.add_argument("-o", "--output", type=str, default="frozen_model.pb", help="name of graph, will output to the checkpoint folder") - parser.add_argument("-n", "--nodes", type=str, default = default_frozen_nodes, + parser.add_argument("-n", "--nodes", type=str, default=default_frozen_nodes, help="the frozen nodes, defaults is " + default_frozen_nodes) args = parser.parse_args() diff --git a/rid/lib/nn/model.py b/rid/lib/nn/model.py index e70801af..2fa166a1 100755 --- a/rid/lib/nn/model.py +++ b/rid/lib/nn/model.py @@ -1,18 +1,21 @@ #!/usr/bin/env python3 # -*- coding: utf-8 -*- -import os, time, sys +import os +import time +import sys import tensorflow as tf import numpy as np from tensorflow.python.ops import control_flow_ops from tensorflow.python.training import moving_averages -kbT = (8.617343E-5) * 300 +kbT = (8.617343E-5) * 300 beta = 1.0 / kbT N_grid = 100 f_cvt = 1./96.485 -tf_precision=tf.float32 +tf_precision = tf.float32 + class Reader(object): def __init__(self, config): @@ -20,10 +23,11 @@ def __init__(self, config): self.data_path = config.data_path self.num_epoch = config.num_epoch self.use_mix = config.use_mix - self.old_ratio = config.old_ratio + self.old_ratio = config.old_ratio assert self.old_ratio >= 0, "the old data ration sould be >= 0" - self.batch_size = config.batch_size - self.batch_size_old = int(self.batch_size * self.old_ratio / (1. + self.old_ratio)) + self.batch_size = config.batch_size + self.batch_size_old = int( + self.batch_size * self.old_ratio / (1. + self.old_ratio)) self.batch_size_new = self.batch_size - self.batch_size_old self.cv_dim_list = config.cv_dim_list self.cv_dim = sum(self.cv_dim_list) @@ -33,81 +37,88 @@ def prepare(self): self.index_count_all = 0 self.index_count_new = 0 self.index_count_old = 0 - if self.use_mix : + if self.use_mix: tr_data_new = np.loadtxt(self.data_path+'data.new.raw') tr_data_new = np.reshape(tr_data_new, [-1, self.cv_dim * 2]) - tr_data_new[:,self.cv_dim:] *= f_cvt - self.inputs_train_new = tr_data_new[:,:] + tr_data_new[:, self.cv_dim:] *= f_cvt + self.inputs_train_new = tr_data_new[:, :] tr_data_old = np.loadtxt(self.data_path+'data.old.raw') tr_data_old = np.reshape(tr_data_old, [-1, self.cv_dim * 2]) - tr_data_old[:,self.cv_dim:] *= f_cvt - self.inputs_train_old = tr_data_old[:,:] + tr_data_old[:, self.cv_dim:] *= f_cvt + self.inputs_train_old = tr_data_old[:, :] self.train_size_new = self.inputs_train_new.shape[0] self.train_size_old = self.inputs_train_old.shape[0] - if self.batch_size_new > self.train_size_new : + if self.batch_size_new > self.train_size_new: self.batch_size_new = self.train_size_new - if self.batch_size_old > self.train_size_old : + if self.batch_size_old > self.train_size_old: self.batch_size_old = self.train_size_old self.batch_size = self.batch_size_old + self.batch_size_new - print ("# batch_size %d mixed by old %d new %d" % (self.batch_size, self.batch_size_old, self.batch_size_new)) - else : + print("# batch_size %d mixed by old %d new %d" % + (self.batch_size, self.batch_size_old, self.batch_size_new)) + else: tr_data_all = np.loadtxt(self.data_path+'data.raw') - tr_data_all[:,self.cv_dim:] *= f_cvt - self.inputs_train_all = tr_data_all[:,:] + tr_data_all[:, self.cv_dim:] *= f_cvt + self.inputs_train_all = tr_data_all[:, :] self.train_size_all = self.inputs_train_all.shape[0] # print(np.shape(self.inputs_train)) - + def _sample_train_all(self): self.index_count_all += self.batch_size if self.index_count_all > self.train_size_all: # shuffle the data self.index_count_all = self.batch_size - ind = np.random.choice(self.train_size_all, self.train_size_all, replace=False) + ind = np.random.choice(self.train_size_all, + self.train_size_all, replace=False) self.inputs_train_all = self.inputs_train_all[ind, :] - ind = np.arange(self.index_count_all - self.batch_size, self.index_count_all) + ind = np.arange(self.index_count_all - + self.batch_size, self.index_count_all) return self.inputs_train_all[ind, :] - def _sample_train_mix(self, cat = True) : + def _sample_train_mix(self, cat=True): self.index_count_new += self.batch_size_new if self.index_count_new > self.train_size_new: # shuffle the data self.index_count_new = self.batch_size_new - ind = np.random.choice(self.train_size_new, self.train_size_new, replace=False) + ind = np.random.choice(self.train_size_new, + self.train_size_new, replace=False) self.inputs_train_new = self.inputs_train_new[ind, :] self.index_count_old += self.batch_size_old if self.index_count_old > self.train_size_old: # shuffle the data self.index_count_old = self.batch_size_old - ind = np.random.choice(self.train_size_old, self.train_size_old, replace=False) + ind = np.random.choice(self.train_size_old, + self.train_size_old, replace=False) self.inputs_train_old = self.inputs_train_old[ind, :] - ind_new = np.arange(self.index_count_new - self.batch_size_new, self.index_count_new) - ind_old = np.arange(self.index_count_old - self.batch_size_old, self.index_count_old) - if cat : - return np.concatenate([self.inputs_train_new[ind_new, :], self.inputs_train_old[ind_old,:]], axis = 0) - else : - return self.inputs_train_new[ind_new, :], self.inputs_train_old[ind_old,:] + ind_new = np.arange(self.index_count_new - + self.batch_size_new, self.index_count_new) + ind_old = np.arange(self.index_count_old - + self.batch_size_old, self.index_count_old) + if cat: + return np.concatenate([self.inputs_train_new[ind_new, :], self.inputs_train_old[ind_old, :]], axis=0) + else: + return self.inputs_train_new[ind_new, :], self.inputs_train_old[ind_old, :] - def sample_train(self, cat = True) : - if self.use_mix : + def sample_train(self, cat=True): + if self.use_mix: return self._sample_train_mix(cat) - else : + else: return self._sample_train_all() - def get_train_size(self) : - if self.use_mix : + def get_train_size(self): + if self.use_mix: return int(self.train_size_new * (1. + self.old_ratio)) - else : + else: return self.train_size_all - def get_batch_size(self) : + def get_batch_size(self): return self.batch_size def get_data(self): - if self.use_mix : + if self.use_mix: return self.inputs_train_new, self.inputs_train_old - else : + else: return self.inputs_train_all @@ -131,68 +142,71 @@ def __init__(self, config, sess): self.cv_dim = sum(self.cv_dim_list) self.cv_dih_dim = self.cv_dim_list[0] self.cv_dist_dim = self.cv_dim_list[1] - if self.graph_file is not None : + if self.graph_file is not None: self.graph = self.load_graph(self.graph_file, 'load') - else : + else: self.graph = None - def test_error (self, inputs_train) : - ret = self.sess.run([self.l2_loss, self.rel_error_k], + def test_error(self, inputs_train): + ret = self.sess.run([self.l2_loss, self.rel_error_k], feed_dict={self.inputs_train: inputs_train, self.is_training: False}) error = np.sqrt(ret[0]) error2 = np.mean(np.sqrt(ret[1])) return error, error2 - def test_error_mix (self, reader) : + def test_error_mix(self, reader): data_new, data_old = reader.get_data() - ret = self.sess.run([self.l2_loss, self.rel_error_k], + ret = self.sess.run([self.l2_loss, self.rel_error_k], feed_dict={self.inputs_train: data_new, self.is_training: False}) error_new = np.sqrt(ret[0]) error_new2 = np.mean(np.sqrt(ret[1])) - ret = self.sess.run([self.l2_loss, self.rel_error_k], + ret = self.sess.run([self.l2_loss, self.rel_error_k], feed_dict={self.inputs_train: data_old, self.is_training: False}) error_old = np.sqrt(ret[0]) error_old2 = np.mean(np.sqrt(ret[1])) return error_new, error_new2, error_old, error_old2 - + def train(self, reader): reader.prepare() - + self.n_input = reader.n_input - self.inputs_train = tf.placeholder(tf_precision, [None, self.n_input + self.cv_dim], name='inputs') + self.inputs_train = tf.placeholder( + tf_precision, [None, self.n_input + self.cv_dim], name='inputs') self.is_training = tf.placeholder(tf.bool) self._extra_train_ops = [] self.global_step = tf.get_variable('global_step', [], - initializer=tf.constant_initializer(1), - trainable=False, dtype=tf.int32) - self.global_epoch = self.global_step * reader.get_batch_size() // reader.get_train_size() - if self.decay_steps_inner == 0: - self.learning_rate = tf.train.exponential_decay(self.starter_learning_rate, + initializer=tf.constant_initializer( + 1), + trainable=False, dtype=tf.int32) + self.global_epoch = self.global_step * \ + reader.get_batch_size() // reader.get_train_size() + if self.decay_steps_inner == 0: + self.learning_rate = tf.train.exponential_decay(self.starter_learning_rate, self.global_epoch, self.decay_steps, - self.decay_rate, + self.decay_rate, staircase=True) - else : + else: self.global_epoch_inner = self.global_epoch % self.decay_steps - self.lr_pref = tf.train.exponential_decay (1.0, - self.global_epoch, - self.decay_steps, - self.decay_rate, - staircase = False) - self.learning_rate = tf.train.exponential_decay(self.starter_learning_rate, + self.lr_pref = tf.train.exponential_decay(1.0, + self.global_epoch, + self.decay_steps, + self.decay_rate, + staircase=False) + self.learning_rate = tf.train.exponential_decay(self.starter_learning_rate, self.global_epoch_inner, self.decay_steps_inner, - self.decay_rate, + self.decay_rate, staircase=True) self.learning_rate *= self.lr_pref self.mv_decay = 1.0 - self.learning_rate/self.starter_learning_rate avg_input, scl_input = self.compute_statistic(reader) self.energy, self.l2_loss, self.rel_error_k\ - = self.build_force (self.inputs_train, suffix = "test", reuse = False, shift = avg_input, scale = scl_input, graph = self.graph) + = self.build_force(self.inputs_train, suffix="test", reuse=False, shift=avg_input, scale=scl_input, graph=self.graph) # train operations trainable_variables = tf.trainable_variables() @@ -215,7 +229,8 @@ def train(self, reader): self.sess.run(tf.global_variables_initializer()) saver.restore(self.sess, "old_model/model.ckpt") print("Model restored.") - self.global_step = tf.assign (self.global_step, 0, name = 'global_step') + self.global_step = tf.assign( + self.global_step, 0, name='global_step') cur_step = self.sess.run(self.global_step) sample_used = cur_step * reader.get_batch_size() epoch_used = sample_used // reader.get_train_size() @@ -223,218 +238,241 @@ def train(self, reader): start_time = time.time() inputs_train = reader.sample_train() - if reader.use_mix : + if reader.use_mix: error, error2, error_old, error_old2 = self.test_error_mix(reader) - else : + else: error, error2 = self.test_error(inputs_train) current_lr = self.sess.run(tf.to_double(self.learning_rate)) if self.display_in_training: - if reader.use_mix : - print ("epoch: %3u, ab_err_n: %.4e, rel_err_n: %.4e, ab_err_o: %.4e, rel_err_o: %.4e, lr: %.4e" - % (epoch_used, error, error2, error_old, error_old2, current_lr)) - else : - print ("epoch: %3u, ab_err: %.4e, rel_err: %.4e, lr: %.4e" % (epoch_used, error, error2, current_lr)) + if reader.use_mix: + print("epoch: %3u, ab_err_n: %.4e, rel_err_n: %.4e, ab_err_o: %.4e, rel_err_o: %.4e, lr: %.4e" + % (epoch_used, error, error2, error_old, error_old2, current_lr)) + else: + print("epoch: %3u, ab_err: %.4e, rel_err: %.4e, lr: %.4e" % + (epoch_used, error, error2, current_lr)) while epoch_used < reader.num_epoch: # print('# doing training') inputs_train = reader.sample_train() - self.sess.run([self.train_op], + self.sess.run([self.train_op], feed_dict={self.inputs_train: inputs_train, self.is_training: True}) sample_used += reader.get_batch_size() - #print(sample_used) + # print(sample_used) if (sample_used // reader.get_train_size()) > epoch_used: epoch_used = sample_used // reader.get_train_size() if epoch_used % self.n_displayepoch == 0: - save_path = saver.save(self.sess, os.getcwd() + "/" + "model.ckpt") - if reader.use_mix : - error, error2, error_old, error_old2 = self.test_error_mix(reader) - else : - error, error2 = self.test_error(inputs_train) - current_lr = self.sess.run(tf.to_double(self.learning_rate)) + save_path = saver.save( + self.sess, os.getcwd() + "/" + "model.ckpt") + if reader.use_mix: + error, error2, error_old, error_old2 = self.test_error_mix( + reader) + else: + error, error2 = self.test_error(inputs_train) + current_lr = self.sess.run( + tf.to_double(self.learning_rate)) if self.display_in_training: - if reader.use_mix : - print ("epoch: %3u, ab_err_n: %.4e, rel_err_n: %.4e, ab_err_o: %.4e, rel_err_o: %.4e, lr: %.4e" - % (epoch_used, error, error2, error_old, error_old2, current_lr)) - else : - print ("epoch: %3u, ab_err: %.4e, rel_err: %.4e, lr: %.4e" % (epoch_used, error, error2, current_lr)) + if reader.use_mix: + print("epoch: %3u, ab_err_n: %.4e, rel_err_n: %.4e, ab_err_o: %.4e, rel_err_o: %.4e, lr: %.4e" + % (epoch_used, error, error2, error_old, error_old2, current_lr)) + else: + print("epoch: %3u, ab_err: %.4e, rel_err: %.4e, lr: %.4e" % ( + epoch_used, error, error2, current_lr)) sys.stdout.flush() # np.savetxt('errors.dat', np.sqrt(self.sess.run(self.rel_error_k, # feed_dict={self.inputs_train: reader.inputs_train, - # self.is_training: False}))) + # self.is_training: False}))) end_time = time.time() - print ("running time: %.3f s" % (end_time-start_time)) - - def compute_statistic (self, - reader) : + print("running time: %.3f s" % (end_time-start_time)) + + def compute_statistic(self, + reader): max_scale = 3. - if reader.use_mix : + if reader.use_mix: dnew, dold = reader.get_data() - else : - dold = reader.get_data() - da = np.average (dold[:,0:self.cv_dim], axis = 0) - ds = np.std (dold[:,0:self.cv_dim], axis = 0) + else: + dold = reader.get_data() + da = np.average(dold[:, 0:self.cv_dim], axis=0) + ds = np.std(dold[:, 0:self.cv_dim], axis=0) da[:self.cv_dih_dim] = 0.0 - if all(ds != 0) : + if all(ds != 0): ds = 1./(ds) ds[:self.cv_dih_dim] = 1.0 - for ii in range(self.cv_dih_dim, self.cv_dim) : - if ds[ii] > max_scale : + for ii in range(self.cv_dih_dim, self.cv_dim): + if ds[ii] > max_scale: ds[ii] = max_scale return da, ds - def build_force (self, - inputs, - suffix, - shift = None, - scale = None, - reuse = None, - graph = None): - cvs = tf.slice(inputs, [0,0], [-1,self.cv_dim], name='cvs') - if shift is not None : + def build_force(self, + inputs, + suffix, + shift=None, + scale=None, + reuse=None, + graph=None): + cvs = tf.slice(inputs, [0, 0], [-1, self.cv_dim], name='cvs') + if shift is not None: assert(scale is not None) - t_shift = tf.get_variable('input_shift', + t_shift = tf.get_variable('input_shift', [self.cv_dim], - dtype = tf_precision, - trainable = False, - initializer = tf.constant_initializer(shift)) - t_scale = tf.get_variable('input_scale', + dtype=tf_precision, + trainable=False, + initializer=tf.constant_initializer(shift)) + t_scale = tf.get_variable('input_scale', [self.cv_dim], - dtype = tf_precision, - trainable = False, - initializer = tf.constant_initializer(scale)) + dtype=tf_precision, + trainable=False, + initializer=tf.constant_initializer(scale)) # t_shift = tf.constant(shift, name='input_shift') # t_scale = tf.constant(scale, name='input_scale') cvs = (cvs - t_shift) * t_scale - angles = tf.slice(cvs, [0,0], [-1,self.cv_dih_dim], name='angles') - dists = tf.slice(cvs, [0,self.cv_dih_dim], [-1,self.cv_dist_dim], name='dists') + angles = tf.slice(cvs, [0, 0], [-1, self.cv_dih_dim], name='angles') + dists = tf.slice(cvs, [0, self.cv_dih_dim], + [-1, self.cv_dist_dim], name='dists') # print(angles.get_shape().as_list(), cv_dim) # print(dists.get_shape().as_list(), cv_dim) - forces_hat = tf.slice(inputs, [0,self.cv_dim], [-1,self.cv_dim], name='forces') + forces_hat = tf.slice( + inputs, [0, self.cv_dim], [-1, self.cv_dim], name='forces') inputs = tf.concat([tf.cos(angles), tf.sin(angles), dists], 1) - if graph is not None : + if graph is not None: init_t = [graph.get_tensor_by_name('load/layer_0/matrix:0'), graph.get_tensor_by_name('load/layer_0/bias:0') - ] - with tf.Session(graph = self.graph) as g_sess: + ] + with tf.Session(graph=self.graph) as g_sess: init = g_sess.run(init_t) - else : + else: init = None - layer = self._one_layer(inputs, self.n_neuron[0], name='layer_0', reuse=reuse, init = init) - for ii in range(1,len(self.n_neuron)) : - if graph is not None : + layer = self._one_layer( + inputs, self.n_neuron[0], name='layer_0', reuse=reuse, init=init) + for ii in range(1, len(self.n_neuron)): + if graph is not None: init_t = [graph.get_tensor_by_name('load/layer_%s/matrix:0' % str(ii)), - graph.get_tensor_by_name('load/layer_%s/bias:0' % str(ii)) - ] - if self.resnet and self.n_neuron[ii] == self.n_neuron[ii-1] : - init_t += [graph.get_tensor_by_name('load/layer_%s/timestep:0' % str(ii))] - with tf.Session(graph = self.graph) as g_sess: + graph.get_tensor_by_name( + 'load/layer_%s/bias:0' % str(ii)) + ] + if self.resnet and self.n_neuron[ii] == self.n_neuron[ii-1]: + init_t += [graph.get_tensor_by_name( + 'load/layer_%s/timestep:0' % str(ii))] + with tf.Session(graph=self.graph) as g_sess: init = g_sess.run(init_t) - else : + else: init = None if self.resnet and self.n_neuron[ii] == self.n_neuron[ii-1]: - layer += self._one_layer(layer, self.n_neuron[ii], name='layer_'+str(ii), reuse=reuse, with_timestep = True, init = init) - else : - layer = self._one_layer(layer, self.n_neuron[ii], name='layer_'+str(ii), reuse=reuse, with_timestep = False, init = init) - if graph is not None : + layer += self._one_layer(layer, self.n_neuron[ii], name='layer_'+str( + ii), reuse=reuse, with_timestep=True, init=init) + else: + layer = self._one_layer( + layer, self.n_neuron[ii], name='layer_'+str(ii), reuse=reuse, with_timestep=False, init=init) + if graph is not None: init_t = graph.get_tensor_by_name('load/energy/matrix:0') - with tf.Session(graph = self.graph) as g_sess: + with tf.Session(graph=self.graph) as g_sess: init = g_sess.run(init_t) - else : + else: init = None - energy_ = self._final_layer(layer, 1, activation_fn = None, name='energy', reuse=reuse, init = init) - energy = tf.identity (energy_, name='o_energy') - forces = - tf.reshape(tf.stack(tf.gradients(energy, cvs)), [-1, self.cv_dim], name='o_forces') + energy_ = self._final_layer( + layer, 1, activation_fn=None, name='energy', reuse=reuse, init=init) + energy = tf.identity(energy_, name='o_energy') + forces = - tf.reshape(tf.stack(tf.gradients(energy, cvs)), + [-1, self.cv_dim], name='o_forces') force_dif = forces_hat - forces - forces_norm = tf.reshape(tf.reduce_sum(forces * forces, axis = 1), [-1, 1]) - forces_dif_norm = tf.reshape(tf.reduce_sum(force_dif * force_dif, axis = 1), [-1, 1]) + forces_norm = tf.reshape(tf.reduce_sum( + forces * forces, axis=1), [-1, 1]) + forces_dif_norm = tf.reshape(tf.reduce_sum( + force_dif * force_dif, axis=1), [-1, 1]) l2_loss = tf.reduce_mean(forces_dif_norm, name='l2_loss') rel_error_k = forces_dif_norm / (1E-8 + forces_norm) return energy, l2_loss, rel_error_k - + def load_graph(self, - frozen_graph_filename, - prefix = 'load'): - # We load the protobuf file from the disk and parse it to retrieve the + frozen_graph_filename, + prefix='load'): + # We load the protobuf file from the disk and parse it to retrieve the # unserialized graph_def with tf.gfile.GFile(frozen_graph_filename, "rb") as f: graph_def = tf.GraphDef() graph_def.ParseFromString(f.read()) - # Then, we can use again a convenient built-in function to import a graph_def into the + # Then, we can use again a convenient built-in function to import a graph_def into the # current default Graph with tf.Graph().as_default() as graph: tf.import_graph_def( - graph_def, - input_map=None, - return_elements=None, - name=prefix, + graph_def, + input_map=None, + return_elements=None, + name=prefix, producer_op_list=None ) - # for op in graph.get_operations(): + # for op in graph.get_operations(): # print(op.name) return graph - def _one_layer(self, - inputs, - outputs_size, - activation_fn=tf.nn.tanh, + def _one_layer(self, + inputs, + outputs_size, + activation_fn=tf.nn.tanh, stddev=1.0, bavg=0.0, - init = None, - name='linear', + init=None, + name='linear', reuse=None, seed=None, - with_timestep = False): + with_timestep=False): with tf.variable_scope(name, reuse=reuse): shape = inputs.get_shape().as_list() - if init is not None : + if init is not None: a_i_w = init[0] a_i_b = init[1] i_w_s = a_i_w.shape i_b_s = a_i_b.shape - a_e_w = np.random.normal(scale = stddev/np.sqrt(shape[1]+outputs_size), size = [shape[1], outputs_size]) - a_e_b = np.random.normal(scale = stddev, loc = bavg, size = [outputs_size]) + a_e_w = np.random.normal( + scale=stddev/np.sqrt(shape[1]+outputs_size), size=[shape[1], outputs_size]) + a_e_b = np.random.normal( + scale=stddev, loc=bavg, size=[outputs_size]) a_e_w[:i_w_s[0], :i_w_s[1]] = a_i_w a_e_b[:i_b_s[0]] = a_i_b initer_w = tf.constant_initializer(a_e_w) initer_b = tf.constant_initializer(a_e_b) - else : - initer_w = tf.random_normal_initializer(stddev=stddev/np.sqrt(shape[1]+outputs_size), seed = seed) - initer_b = tf.random_normal_initializer(stddev=stddev, mean = bavg, seed = seed) - w = tf.get_variable('matrix', - [shape[1], outputs_size], + else: + initer_w = tf.random_normal_initializer( + stddev=stddev/np.sqrt(shape[1]+outputs_size), seed=seed) + initer_b = tf.random_normal_initializer( + stddev=stddev, mean=bavg, seed=seed) + w = tf.get_variable('matrix', + [shape[1], outputs_size], tf_precision, initer_w) - b = tf.get_variable('bias', - [outputs_size], + b = tf.get_variable('bias', + [outputs_size], tf_precision, initer_b) hidden = tf.matmul(inputs, w) + b - if activation_fn != None and with_timestep : - if init is not None : + if activation_fn != None and with_timestep: + if init is not None: a_i_t = init[2] i_t_s = a_i_t.shape - a_e_t = np.random.normal(scale = 0.001, loc = 0.1, size = [outputs_size]) + a_e_t = np.random.normal( + scale=0.001, loc=0.1, size=[outputs_size]) a_e_t[0:i_t_s[0]] = a_i_t initer_t = tf.constant_initializer(a_e_t) - else : - initer_t = tf.random_normal_initializer(stddev=0.001, mean = 0.1, seed = seed) - timestep=tf.get_variable('timestep', - [outputs_size], - tf_precision, - initer_t) + else: + initer_t = tf.random_normal_initializer( + stddev=0.001, mean=0.1, seed=seed) + timestep = tf.get_variable('timestep', + [outputs_size], + tf_precision, + initer_t) if activation_fn != None: if self.useBN: # None - hidden_bn = self._batch_norm(hidden, name=name+'_normalization', reuse=reuse) + hidden_bn = self._batch_norm( + hidden, name=name+'_normalization', reuse=reuse) return activation_fn(hidden_bn) else: - if with_timestep : + if with_timestep: return activation_fn(hidden) * timestep - else : + else: return activation_fn(hidden) else: if self.useBN: @@ -443,28 +481,30 @@ def _one_layer(self, else: return hidden - def _final_layer(self, - inputs, - outputs_size, - activation_fn=tf.nn.tanh, + def _final_layer(self, + inputs, + outputs_size, + activation_fn=tf.nn.tanh, stddev=1.0, bavg=0.0, - init = None, - name='linear', + init=None, + name='linear', reuse=None, seed=None): with tf.variable_scope(name, reuse=reuse): shape = inputs.get_shape().as_list() - if init is not None : + if init is not None: a_i_w = init i_w_s = a_i_w.shape - a_e_w = np.random.normal(scale = stddev/np.sqrt(shape[1]+outputs_size), size = [shape[1], outputs_size]) + a_e_w = np.random.normal( + scale=stddev/np.sqrt(shape[1]+outputs_size), size=[shape[1], outputs_size]) a_e_w[:i_w_s[0], :i_w_s[1]] = a_i_w initer_w = tf.constant_initializer(a_e_w) - else : - initer_w = tf.random_normal_initializer(stddev=stddev/np.sqrt(shape[1]+outputs_size), seed = seed) - w = tf.get_variable('matrix', - [shape[1], outputs_size], + else: + initer_w = tf.random_normal_initializer( + stddev=stddev/np.sqrt(shape[1]+outputs_size), seed=seed) + w = tf.get_variable('matrix', + [shape[1], outputs_size], tf_precision, initer_w) hidden = tf.matmul(inputs, w) @@ -472,7 +512,8 @@ def _final_layer(self, if activation_fn != None: if self.useBN: # None - hidden_bn = self._batch_norm(hidden, name=name+'_normalization', reuse=reuse) + hidden_bn = self._batch_norm( + hidden, name=name+'_normalization', reuse=reuse) return activation_fn(hidden_bn) else: return activation_fn(hidden) @@ -482,7 +523,6 @@ def _final_layer(self, return self._batch_norm(hidden, name=name+'_normalization', reuse=reuse) else: return hidden - def _batch_norm(self, x, name, reuse): """Batch normalization""" @@ -491,19 +531,23 @@ def _batch_norm(self, x, name, reuse): beta = tf.get_variable('beta', params_shape, tf_precision, initializer=tf.random_normal_initializer(0.0, stddev=0.1, dtype=tf_precision)) gamma = tf.get_variable('gamma', params_shape, tf_precision, - initializer=tf.random_uniform_initializer(0.1, 0.5, dtype=tf_precision)) + initializer=tf.random_uniform_initializer(0.1, 0.5, dtype=tf_precision)) with tf.variable_scope(name+'moving', reuse=False): moving_mean = tf.get_variable('moving_mean', params_shape, tf_precision, - initializer=tf.constant_initializer(0.0, tf_precision), + initializer=tf.constant_initializer( + 0.0, tf_precision), trainable=False) moving_variance = tf.get_variable('moving_variance', params_shape, tf_precision, - initializer=tf.constant_initializer(1.0, tf_precision), + initializer=tf.constant_initializer( + 1.0, tf_precision), trainable=False) # These ops will only be preformed when training mean, variance = tf.nn.moments(x, [0], name='moments') - self._extra_train_ops.append(moving_averages.assign_moving_average(moving_mean, mean, self.mv_decay)) - self._extra_train_ops.append(moving_averages.assign_moving_average(moving_variance, variance, self.mv_decay)) - mean, variance = control_flow_ops.cond(self.is_training, + self._extra_train_ops.append( + moving_averages.assign_moving_average(moving_mean, mean, self.mv_decay)) + self._extra_train_ops.append(moving_averages.assign_moving_average( + moving_variance, variance, self.mv_decay)) + mean, variance = control_flow_ops.cond(self.is_training, lambda: (mean, variance), lambda: (moving_mean, moving_variance)) # # elipson used to be 1e-5. Maybe 0.001 solves NaN problem in deeper net. diff --git a/rid/lib/nn/train.py b/rid/lib/nn/train.py index f95fd79b..b4da9c7a 100755 --- a/rid/lib/nn/train.py +++ b/rid/lib/nn/train.py @@ -6,12 +6,13 @@ import numpy as np from rid.lib.nn.model import Reader, Model + class Config(object): def __init__(self, cv_dim_list): self.batch_size = 64 self.n_displayepoch = 200 # use Batch Normalization or not - self.useBN = False #True + self.useBN = False # True self.num_epoch = 3000 self.use_mix = False self.old_ratio = 7 @@ -28,40 +29,43 @@ def __init__(self, cv_dim_list): self.cv_dim = sum(self.cv_dim_list) self.display_in_training = True -def reset_batch_size (config) : + +def reset_batch_size(config): tr_data = np.loadtxt(config.data_path+'data.raw') - if tr_data.shape[0] < config.batch_size : + if tr_data.shape[0] < config.batch_size: config.batch_size = tr_data.shape[0] - print ("using new batch_size of %d" % config.batch_size) - -def print_conf (config, nthreads) : - print ("# restart " + str(config.restart)) - print ("# num_threads %d" % nthreads) - print ("# neurons " + str(config.n_neuron)) - print ("# batch size " + str(config.batch_size)) - print ("# num_epoch " + str(config.num_epoch)) - print ("# use_mix " + str(config.use_mix)) - print ("# old_ratio " + str(config.old_ratio)) - print ("# lr_0 " + str(config.starter_learning_rate)) - print ("# decay_steps " + str(config.decay_steps)) - print ("# decay_steps_inner " + str(config.decay_steps_inner)) - print ("# decay_rate " + str(config.decay_rate)) - print ("# resnet " + str(config.resnet)) - print ("# graph_file " + str(config.graph_file)) + print("using new batch_size of %d" % config.batch_size) + + +def print_conf(config, nthreads): + print("# restart " + str(config.restart)) + print("# num_threads %d" % nthreads) + print("# neurons " + str(config.n_neuron)) + print("# batch size " + str(config.batch_size)) + print("# num_epoch " + str(config.num_epoch)) + print("# use_mix " + str(config.use_mix)) + print("# old_ratio " + str(config.old_ratio)) + print("# lr_0 " + str(config.starter_learning_rate)) + print("# decay_steps " + str(config.decay_steps)) + print("# decay_steps_inner " + str(config.decay_steps_inner)) + print("# decay_rate " + str(config.decay_rate)) + print("# resnet " + str(config.resnet)) + print("# graph_file " + str(config.graph_file)) + def set_conf(cv_dim_list, - neurons=[240, 120, 60, 30], - numb_threads=8, - resnet=True, - use_mix=False, - restart=False, - batch_size=128, - epoches=12000, - lr=0.0008, - decay_steps=120, - decay_rate=0.96, - old_ratio=7.0, - decay_steps_inner=0): + neurons=[240, 120, 60, 30], + numb_threads=8, + resnet=True, + use_mix=False, + restart=False, + batch_size=128, + epoches=12000, + lr=0.0008, + decay_steps=120, + decay_rate=0.96, + old_ratio=7.0, + decay_steps_inner=0): config = Config(cv_dim_list) config.n_neuron = neurons config.batch_size = batch_size @@ -76,47 +80,49 @@ def set_conf(cv_dim_list, config.resnet = resnet return config + def train( - cv_dim_list, - neurons=[240, 120, 60, 30], - numb_threads=8, - resnet=True, - use_mix=False, - restart=False, - batch_size=128, - epoches=12000, - lr=0.0008, - decay_steps=120, - decay_rate=0.96, - old_ratio=7.0, - decay_steps_inner=0, - init_model=None - ): + cv_dim_list, + neurons=[240, 120, 60, 30], + numb_threads=8, + resnet=True, + use_mix=False, + restart=False, + batch_size=128, + epoches=12000, + lr=0.0008, + decay_steps=120, + decay_rate=0.96, + old_ratio=7.0, + decay_steps_inner=0, + init_model=None +): config = set_conf(cv_dim_list, - neurons=neurons, - numb_threads=numb_threads, - resnet=resnet, - use_mix=use_mix, - restart=restart, - batch_size=batch_size, - epoches=epoches, - lr=lr, - decay_steps=decay_steps, - decay_rate=decay_rate, - old_ratio=old_ratio, - decay_steps_inner=decay_steps_inner) + neurons=neurons, + numb_threads=numb_threads, + resnet=resnet, + use_mix=use_mix, + restart=restart, + batch_size=batch_size, + epoches=epoches, + lr=lr, + decay_steps=decay_steps, + decay_rate=decay_rate, + old_ratio=old_ratio, + decay_steps_inner=decay_steps_inner) if init_model is not None: - if config.restart : - raise RuntimeError("option --restart is conflicting with --init-model") + if config.restart: + raise RuntimeError( + "option --restart is conflicting with --init-model") config.graph_file = init_model - reset_batch_size (config) - print_conf (config, numb_threads) + reset_batch_size(config) + print_conf(config, numb_threads) tf.reset_default_graph() - tf_config = tf.ConfigProto(intra_op_parallelism_threads=numb_threads, + tf_config = tf.ConfigProto(intra_op_parallelism_threads=numb_threads, inter_op_parallelism_threads=2) - with tf.Session(config = tf_config) as sess: - print ("Begin to optimize") + with tf.Session(config=tf_config) as sess: + print("Begin to optimize") reader = Reader(config) model = Model(config, sess) model.train(reader) @@ -125,31 +131,31 @@ def train( def get_parm(): parser = argparse.ArgumentParser( description="*** Train a model. ***") - parser.add_argument('-t','--numb-threads', type=int, default = 1, + parser.add_argument('-t', '--numb-threads', type=int, default=1, help='the number of threads.') - parser.add_argument('-c','--cv-dim-list', type=int, default = [0,0], nargs='+', + parser.add_argument('-c', '--cv-dim-list', type=int, default=[0, 0], nargs='+', help='the list of cv dimension number') - parser.add_argument('-r','--restart', action = 'store_true', + parser.add_argument('-r', '--restart', action='store_true', help='if restart from a model.') - parser.add_argument('-n','--neurons', type=int, default = [240, 120, 60, 30], nargs='+', + parser.add_argument('-n', '--neurons', type=int, default=[240, 120, 60, 30], nargs='+', help='the number of neurons in each hidden layer.') - parser.add_argument('-b','--batch-size', type=int, default = 64, + parser.add_argument('-b', '--batch-size', type=int, default=64, help='the batch size.') - parser.add_argument('-e','--numb-epoches', type=int, default = 3000, + parser.add_argument('-e', '--numb-epoches', type=int, default=3000, help='the number of epoches.') - parser.add_argument('-l','--starter-lr', type=float, default = 0.003, + parser.add_argument('-l', '--starter-lr', type=float, default=0.003, help='the starter learning rate.') - parser.add_argument('-m','--use-mix', action = 'store_true', + parser.add_argument('-m', '--use-mix', action='store_true', help='mix the new data with old data.') - parser.add_argument('-o','--old-ratio', type=float, default = 7, + parser.add_argument('-o', '--old-ratio', type=float, default=7, help='the ratio of old data in a batch.') - parser.add_argument('--decay-steps', type=int, default = 10, + parser.add_argument('--decay-steps', type=int, default=10, help='the decay steps.') - parser.add_argument('--decay-steps-inner', type=int, default = 0, + parser.add_argument('--decay-steps-inner', type=int, default=0, help='the inner loop decay steps. set 0 to disable inner lr loop') - parser.add_argument('--decay-rate', type=float, default = 0.96, + parser.add_argument('--decay-rate', type=float, default=0.96, help='the decay rate.') - parser.add_argument('--resnet', action = 'store_true', + parser.add_argument('--resnet', action='store_true', help='try using resNet if two neighboring layers are of the same size.') parser.add_argument('-i', '--init-model', type=str, help='use this graph to init the weights in the model.') @@ -175,23 +181,22 @@ def main(): print("configuration:\n", config.__dict__) if args.init_model is not None: - if config.restart : - raise RuntimeError("option --restart is conflicting with --init-model") + if config.restart: + raise RuntimeError( + "option --restart is conflicting with --init-model") config.graph_file = args.init_model - reset_batch_size (config) - print_conf (config, args.numb_threads) + reset_batch_size(config) + print_conf(config, args.numb_threads) tf.reset_default_graph() - tf_config = tf.ConfigProto(intra_op_parallelism_threads=args.numb_threads, + tf_config = tf.ConfigProto(intra_op_parallelism_threads=args.numb_threads, inter_op_parallelism_threads=2) - with tf.Session(config = tf_config) as sess: - print ("Begin to optimize") + with tf.Session(config=tf_config) as sess: + print("Begin to optimize") reader = Reader(config) model = Model(config, sess) model.train(reader) - if __name__ == '__main__': main() - diff --git a/rid/lib/std.py b/rid/lib/std.py index dff95184..ed18e9e0 100755 --- a/rid/lib/std.py +++ b/rid/lib/std.py @@ -7,110 +7,115 @@ import numpy as np import tensorflow as tf -kbT = (8.617343E-5) * 300 +kbT = (8.617343E-5) * 300 beta = 1.0 / kbT f_cvt = 96.485 -def load_graph(frozen_graph_filename, - prefix = 'load'): - # We load the protobuf file from the disk and parse it to retrieve the + +def load_graph(frozen_graph_filename, + prefix='load'): + # We load the protobuf file from the disk and parse it to retrieve the # unserialized graph_def with tf.gfile.GFile(frozen_graph_filename, "rb") as f: graph_def = tf.GraphDef() graph_def.ParseFromString(f.read()) - # Then, we can use again a convenient built-in function to import a graph_def into the + # Then, we can use again a convenient built-in function to import a graph_def into the # current default Graph with tf.Graph().as_default() as graph: tf.import_graph_def( - graph_def, - input_map=None, - return_elements=None, - name=prefix, - op_dict=None, + graph_def, + input_map=None, + return_elements=None, + name=prefix, + op_dict=None, producer_op_list=None ) return graph -def test_ef (sess, xx, cv_dim) : + +def test_ef(sess, xx, cv_dim): graph = sess.graph - inputs = graph.get_tensor_by_name ('load/inputs:0') - o_energy= graph.get_tensor_by_name ('load/o_energy:0') - o_forces= graph.get_tensor_by_name ('load/o_forces:0') + inputs = graph.get_tensor_by_name('load/inputs:0') + o_energy = graph.get_tensor_by_name('load/o_energy:0') + o_forces = graph.get_tensor_by_name('load/o_forces:0') - zero4 = np.zeros ([xx.shape[0], cv_dim]) - data_inputs = np.concatenate ((xx, zero4), axis = 1) + zero4 = np.zeros([xx.shape[0], cv_dim]) + data_inputs = np.concatenate((xx, zero4), axis=1) feed_dict_test = {inputs: data_inputs} - data_ret = sess.run ([o_energy, o_forces], feed_dict = feed_dict_test) + data_ret = sess.run([o_energy, o_forces], feed_dict=feed_dict_test) return data_ret[0], data_ret[1] -def compute_std (forces) : +def compute_std(forces): nmodels = forces.shape[0] nframes = forces.shape[1] ncomps = forces.shape[2] - + stds = [] - for ii in range (nframes) : + for ii in range(nframes): # print ( forces[0, ii], forces[1, ii], forces[2, ii], forces[3, ii]) avg_std = 0 - for jj in range (ncomps) : - mystd = np.std (forces[:, ii, jj]) + for jj in range(ncomps): + mystd = np.std(forces[:, ii, jj]) avg_std += mystd * mystd - avg_std = np.sqrt (avg_std / float(ncomps)) - stds.append (avg_std) - return np.array (stds) + avg_std = np.sqrt(avg_std / float(ncomps)) + stds.append(avg_std) + return np.array(stds) def make_std(cv_dim, dataset, models=[], threshold=1.0, output="sel.out", output_angle="sel.angle.out"): data_ = np.loadtxt(dataset) # shape = [frames, cv_dim] - data = data_[:,:cv_dim] + data = data_[:, :cv_dim] nframes = data.shape[0] - + forces = [] - for ii in models : - graph = load_graph (ii) - with tf.Session(graph = graph) as sess: - ee, ff = test_ef (sess, data, cv_dim) - forces = np.append (forces, ff) - - forces = np.reshape (forces, [len(models), nframes, cv_dim]) + for ii in models: + graph = load_graph(ii) + with tf.Session(graph=graph) as sess: + ee, ff = test_ef(sess, data, cv_dim) + forces = np.append(forces, ff) + + forces = np.reshape(forces, [len(models), nframes, cv_dim]) forces *= f_cvt - avg_std = compute_std (forces) + avg_std = compute_std(forces) idx = [] sel = [] - for ii in range (len(avg_std)) : - if avg_std[ii] > threshold : - idx.append (ii) - sel.append (data[ii]) - np.savetxt (output, idx, fmt = "%d") - np.savetxt (output_angle, np.reshape(sel, [-1,cv_dim])) - message = "max std: %f, min std: %f, avg std %f \n" % ( np.max(avg_std), np.min(avg_std), np.average (avg_std)) + for ii in range(len(avg_std)): + if avg_std[ii] > threshold: + idx.append(ii) + sel.append(data[ii]) + np.savetxt(output, idx, fmt="%d") + np.savetxt(output_angle, np.reshape(sel, [-1, cv_dim])) + message = "max std: %f, min std: %f, avg std %f \n" % ( + np.max(avg_std), np.min(avg_std), np.average(avg_std)) message += "number of angles than %f is %d" % (threshold, len(idx)) print(message) return message -def _main () : +def _main(): parser = argparse.ArgumentParser() - parser.add_argument("-m", "--models", default=[], nargs = '*', type=str, + parser.add_argument("-m", "--models", default=[], nargs='*', type=str, help="Frozen models file to test") - parser.add_argument("-c", "--cvdim", type=int, + parser.add_argument("-c", "--cvdim", type=int, help="CV dimension") - parser.add_argument("-d", "--data", type=str, + parser.add_argument("-d", "--data", type=str, help="The data for test") - parser.add_argument("-t", "--threshold", default = 1.0, type=float, + parser.add_argument("-t", "--threshold", default=1.0, type=float, help="The threshold for select") - parser.add_argument("-o", "--output", default="sel.out", type=str, + parser.add_argument("-o", "--output", default="sel.out", type=str, help="output selected idx") - parser.add_argument("--output-angle", default="sel.angle.out", type=str, + parser.add_argument("--output-angle", default="sel.angle.out", type=str, help="output selecte angle") args = parser.parse_args() - make_std(cv_dim=args.cvdim, dataset=args.data, models=args.models, threshold=args.threshold, output=args.output, output_angle=args.output_angle) + make_std(cv_dim=args.cvdim, dataset=args.data, models=args.models, + threshold=args.threshold, output=args.output, output_angle=args.output_angle) + if __name__ == '__main__': _main() diff --git a/rid/lib/utils.py b/rid/lib/utils.py index 6a737bd3..827a268d 100644 --- a/rid/lib/utils.py +++ b/rid/lib/utils.py @@ -1,50 +1,63 @@ -import re, os, shutil, logging, json, datetime, glob +import re +import os +import shutil +import logging +import json +import datetime +import glob iter_format = "%06d" walker_format = "%03d" task_format = "%02d" log_iter_head = "iter " + iter_format + " task " + task_format + ": " + def make_iter_name(iter_index): return "iter." + (iter_format % iter_index) + def make_walker_name(walker_index): return (walker_format % walker_index) -def replace (file_name, pattern, subst) : - file_handel = open (file_name, 'r') - file_string = file_handel.read () + +def replace(file_name, pattern, subst): + file_handel = open(file_name, 'r') + file_string = file_handel.read() file_handel.close() - file_string = ( re.sub (pattern, subst, file_string) ) - file_handel = open (file_name, 'w') - file_handel.write (file_string) + file_string = (re.sub(pattern, subst, file_string)) + file_handel = open(file_name, 'w') + file_handel.write(file_string) file_handel.close() -def create_path (path) : - if os.path.isdir(path) : + +def create_path(path): + if os.path.isdir(path): dirname = os.path.abspath(path) counter = 0 - while True : + while True: bk_dirname = dirname + ".bk%03d" % counter - if not os.path.isdir(bk_dirname) : - os.system("mv {} {}".format(dirname, bk_dirname)) + if not os.path.isdir(bk_dirname): + os.system("mv {} {}".format(dirname, bk_dirname)) print("{} has exists, a back-off {} generated!".format(path, bk_dirname)) break counter += 1 - os.makedirs (path) - -def copy_file_list(file_list, from_path, to_path) : - for jj in file_list : - if os.path.isfile(os.path.join(from_path, jj)) : - shutil.copy (os.path.join(from_path, jj), to_path) - elif os.path.isdir(os.path.join(from_path, jj)) : - cwd=os.getcwd() + os.makedirs(path) + + +def copy_file_list(file_list, from_path, to_path): + for jj in file_list: + if os.path.isfile(os.path.join(from_path, jj)): + shutil.copy(os.path.join(from_path, jj), to_path) + elif os.path.isdir(os.path.join(from_path, jj)): + cwd = os.getcwd() os.chdir(os.path.join(from_path, jj)) files = glob.glob("*") os.chdir(cwd) os.makedirs(os.path.join(to_path, jj)) - for ff in files : - shutil.copy(os.path.join(from_path, jj)+'/'+ff, os.path.join(to_path, jj)+'/'+ff) + for ff in files: + shutil.copy(os.path.join(from_path, jj)+'/'+ff, + os.path.join(to_path, jj)+'/'+ff) + def checkfile(file_path): if os.path.exists(file_path): @@ -53,54 +66,59 @@ def checkfile(file_path): elif os.path.isdir(file_path): shutil.rmtree(file_path) -def log_task (message) : - header = repeat_to_length (" ", len(log_iter_head % (0, 0))) + +def log_task(message): + header = repeat_to_length(" ", len(log_iter_head % (0, 0))) print(header + message) - logging.info (header + message) + logging.info(header + message) -def log_iter (task, ii, jj) : - logging.info ((log_iter_head + "%s") % (ii, jj, task)) + +def log_iter(task, ii, jj): + logging.info((log_iter_head + "%s") % (ii, jj, task)) print((log_iter_head + "%s") % (ii, jj, task)) + def repeat_to_length(string_to_expand, length): ret = "" - for ii in range (length) : + for ii in range(length): ret += string_to_expand return ret -def cmd_append_log (cmd, - log_file) : + +def cmd_append_log(cmd, + log_file): ret = cmd ret = ret + " 1> " + log_file ret = ret + " 2> " + log_file return ret -def print_list (tmp, - suffix = "") : +def print_list(tmp, + suffix=""): mylist = "" for kk in tmp: - if len(mylist) == 0 : + if len(mylist) == 0: mylist = str(kk) + suffix - else : + else: mylist += "," + str(kk) + suffix # print(mylist) return mylist -def print_repeat_list (numb, item) : - mylist="" - for ii in range(numb) : - if ii == 0: +def print_repeat_list(numb, item): + mylist = "" + for ii in range(numb): + if ii == 0: mylist = str(item) - else : + else: mylist += "," + str(item) # print(mylist) return mylist -def record_iter (record, ii, jj) : - with open (record, "a") as frec : - frec.write ("%d %d\n" % (ii, jj)) + +def record_iter(record, ii, jj): + with open(record, "a") as frec: + frec.write("%d %d\n" % (ii, jj)) # def record_task(record_file, iter_idx, task_idx): # if os.path.basename(record_file) == '': @@ -131,6 +149,7 @@ def record_iter (record, ii, jj) : # print("The process will start after iteration {} task {}".format(checkpoint[0], checkpoint[1])) # return checkpoint + def get_checkpoint(record_file): checkpoint = [-1, -1] if not os.path.exists(record_file): @@ -144,10 +163,10 @@ def get_checkpoint(record_file): continue else: checkpoint = [int(content[0]), int(content[1])] - print("The process will start after iteration {} task {}".format(checkpoint[0], checkpoint[1])) + print("The process will start after iteration {} task {}".format( + checkpoint[0], checkpoint[1])) return checkpoint - if __name__ == '__main__': ret = print_list(['we', 'rng', 'edg'], suffix='0') diff --git a/rid/resMD.py b/rid/resMD.py index 3dbdcd25..2790fe48 100644 --- a/rid/resMD.py +++ b/rid/resMD.py @@ -1,4 +1,7 @@ -import os, json, glob, shutil +import os +import json +import glob +import shutil import numpy as np from rid.lib.utils import create_path, replace, make_iter_name, make_walker_name, checkfile, log_task, cmd_append_log from rid.lib.gen.gen_mdp import make_grompp @@ -14,26 +17,30 @@ from rid.lib.machine import set_resource, set_machine from dpdispatcher.submission import Submission, Job, Task -res_plm="plumed.res.dat" -res_name="01.resMD" +res_plm = "plumed.res.dat" +res_name = "01.resMD" -enhc_out_conf="confs/" -enhc_out_angle="angle.rad.out" -enhc_out_plm="plm.out" -enhc_name="00.enhcMD" +enhc_out_conf = "confs/" +enhc_out_angle = "angle.rad.out" +enhc_out_plm = "plm.out" +enhc_name = "00.enhcMD" iter_format = "%06d" walker_format = "%03d" task_format = "%02d" shell_clustering = False + def make_sel_list(nconf, sel_idx): - sel_list="" - for ii in range (nconf) : - if ii == 0 : sel_list = str(sel_idx[ii]) - else : sel_list += "," + str(sel_idx[ii]) + sel_list = "" + for ii in range(nconf): + if ii == 0: + sel_list = str(sel_idx[ii]) + else: + sel_list += "," + str(sel_idx[ii]) return sel_list + def make_conf(nconf, res_path, walker_idx, walker_path, sel_idx, jdata, mol_path, conf_start=0, conf_every=1): mol_path = os.path.abspath(mol_path) + "/" mol_files = ["topol.top"] @@ -41,19 +48,22 @@ def make_conf(nconf, res_path, walker_idx, walker_path, sel_idx, jdata, mol_path frame_freq = jdata["res_frame_freq"] dt = jdata["res_dt"] temperature = jdata["res_temperature"] - for ii in range (conf_start, nconf, conf_every) : - work_path = res_path + ((walker_format + ".%06d") % (walker_idx, sel_idx[ii])) + "/" + for ii in range(conf_start, nconf, conf_every): + work_path = res_path + ((walker_format + ".%06d") % + (walker_idx, sel_idx[ii])) + "/" os.makedirs(work_path) - make_grompp(work_path + "grompp.mdp", "res", nsteps, frame_freq, temperature=temperature, dt=dt, define="") + make_grompp(work_path + "grompp.mdp", "res", nsteps, + frame_freq, temperature=temperature, dt=dt, define="") for jj in mol_files: checkfile(work_path + jj) shutil.copy(mol_path + jj, work_path) - conf_file = walker_path + enhc_out_conf + ("conf%d.gro" % sel_idx[int(ii)]) + conf_file = walker_path + enhc_out_conf + \ + ("conf%d.gro" % sel_idx[int(ii)]) checkfile(work_path + "conf.gro") tmp_cwd = os.getcwd() os.chdir(work_path) - os.symlink (os.path.relpath(conf_file), "conf.gro") + os.symlink(os.path.relpath(conf_file), "conf.gro") os.chdir(tmp_cwd) @@ -64,44 +74,50 @@ def make_res_plumed(nconf, jdata, res_path, walker_idx, sel_idx, res_angles, con frame_freq = jdata['res_frame_freq'] cwd = os.getcwd() cv_file = os.path.abspath(cv_file) - for ii in range (conf_start, nconf, conf_every) : - work_path = os.path.abspath( res_path + ((walker_format + ".%06d") % (walker_idx, sel_idx[ii])) ) + "/" + for ii in range(conf_start, nconf, conf_every): + work_path = os.path.abspath( + res_path + ((walker_format + ".%06d") % (walker_idx, sel_idx[ii]))) + "/" os.chdir(work_path) templ_plm_path = work_path + "plumed.res.templ" - make_res_templ_plumed(templ_plm_path, conf_file, cv_file, res_kappa, res_ang_stride, res_prt_file) + make_res_templ_plumed(templ_plm_path, conf_file, + cv_file, res_kappa, res_ang_stride, res_prt_file) dir_str = ((walker_format + ".%06d") % (walker_idx, sel_idx[ii])) - arg_str = np.array2string(res_angles[ii], - formatter={'float_kind':lambda x: "%.6f" % x}).replace("[","").replace("]","").replace("\n"," ") + arg_str = np.array2string(res_angles[ii], + formatter={'float_kind': lambda x: "%.6f" % x}).replace("[", "").replace("]", "").replace("\n", " ") gen_res_shell("./general_mkres.sh") os.system("sh general_mkres.sh {}".format(arg_str)) conf_res_plumed(work_path + res_plm, frame_freq) - log_task (dir_str + ": " + arg_str) + log_task(dir_str + ": " + arg_str) os.chdir(cwd) def make_threshold(walker_idx, walker_path, base_path, sel_angles, cluster_threshold, init_numb_cluster, cv_dih_dim): - if walker_idx ==0: - cls_sel = sel_from_cluster (sel_angles, cluster_threshold, cv_dih_dim) - test_numb_cluster=len(set(cls_sel)) + if walker_idx == 0: + cls_sel = sel_from_cluster(sel_angles, cluster_threshold, cv_dih_dim) + test_numb_cluster = len(set(cls_sel)) print('test number of clusters', test_numb_cluster) for test_iter in range(500): print('test_iter', test_iter) if test_numb_cluster < init_numb_cluster[0]: - cluster_threshold=cluster_threshold * 0.95 - cls_sel = sel_from_cluster(sel_angles, cluster_threshold, cv_dih_dim) - test_numb_cluster=len(set(cls_sel)) + cluster_threshold = cluster_threshold * 0.95 + cls_sel = sel_from_cluster( + sel_angles, cluster_threshold, cv_dih_dim) + test_numb_cluster = len(set(cls_sel)) print('cluster threshold', cluster_threshold) print('test number clusters', test_numb_cluster) elif test_numb_cluster > init_numb_cluster[1]: - cluster_threshold=cluster_threshold * 1.05 - cls_sel = sel_from_cluster (sel_angles, cluster_threshold, cv_dih_dim) - test_numb_cluster=len(set(cls_sel)) + cluster_threshold = cluster_threshold * 1.05 + cls_sel = sel_from_cluster( + sel_angles, cluster_threshold, cv_dih_dim) + test_numb_cluster = len(set(cls_sel)) print('cluster threshold', cluster_threshold) print('test number clusters', test_numb_cluster) else: print('cluster threshold', cluster_threshold) - np.savetxt (walker_path + 'cluster_threshold.dat', [cluster_threshold], fmt = '%f') - np.savetxt (base_path + 'cluster_threshold.dat', [cluster_threshold], fmt = '%f') + np.savetxt(walker_path + 'cluster_threshold.dat', + [cluster_threshold], fmt='%f') + np.savetxt(base_path + 'cluster_threshold.dat', + [cluster_threshold], fmt='%f') break return cls_sel, cluster_threshold else: @@ -111,25 +127,28 @@ def make_threshold(walker_idx, walker_path, base_path, sel_angles, cluster_thres def config_cls(sel_idx, cls_sel, max_sel, walker_path, cluster_threshold, sel_angles): if len(sel_idx) > 1: - np.savetxt (walker_path + 'num_of_cluster.dat', [len(set(cls_sel))], fmt = '%d') - np.savetxt (walker_path + 'cluster_threshold.dat', [cluster_threshold], fmt = '%f') - if len(cls_sel)>max_sel: - cls_sel=cls_sel[-max_sel:] + np.savetxt(walker_path + 'num_of_cluster.dat', + [len(set(cls_sel))], fmt='%d') + np.savetxt(walker_path + 'cluster_threshold.dat', + [cluster_threshold], fmt='%f') + if len(cls_sel) > max_sel: + cls_sel = cls_sel[-max_sel:] sel_idx = sel_idx[cls_sel] - np.savetxt (walker_path + 'cls.sel.angle.0.out', sel_angles[cls_sel], fmt = '%.6f') - elif len(sel_idx)==1: - np.savetxt (walker_path + 'num_of_cluster.dat', [1], fmt = '%d') + np.savetxt(walker_path + 'cls.sel.angle.0.out', + sel_angles[cls_sel], fmt='%.6f') + elif len(sel_idx) == 1: + np.savetxt(walker_path + 'num_of_cluster.dat', [1], fmt='%d') return sel_idx -def make_res (iter_index, - json_file, - cv_file, - mol_path, - base_dir="./") : +def make_res(iter_index, + json_file, + cv_file, + mol_path, + base_dir="./"): json_file = os.path.abspath(json_file) - fp = open (json_file, 'r') + fp = open(json_file, 'r') jdata = json.load(fp) fp.close() cv_file = os.path.abspath(cv_file) @@ -144,97 +163,105 @@ def make_res (iter_index, cluster_threshold = jdata["cluster_threshold"] init_numb_cluster_upper = int(jdata["init_numb_cluster_upper"]) init_numb_cluster_lower = int(jdata["init_numb_cluster_lower"]) - init_numb_cluster=[init_numb_cluster_lower, init_numb_cluster_upper] + init_numb_cluster = [init_numb_cluster_lower, init_numb_cluster_upper] base_dir = os.path.abspath(base_dir) + "/" - iter_name = make_iter_name (iter_index) - enhc_path = base_dir + iter_name + "/" + enhc_name + "/" + iter_name = make_iter_name(iter_index) + enhc_path = base_dir + iter_name + "/" + enhc_name + "/" res_path = base_dir + iter_name + "/" + res_name + "/" - create_path (res_path) + create_path(res_path) cwd = os.getcwd() _conf_file = enhc_path + make_walker_name(0) + "/" + "conf.gro" - cv_dim_list = cal_cv_dim (_conf_file, cv_file) + cv_dim_list = cal_cv_dim(_conf_file, cv_file) cv_dim = sum(cv_dim_list) cv_dih_dim = cv_dim_list[0] ret_list = [True for ii in range(numb_walkers)] - ## check if we have graph in enhc - for walker_idx in range(numb_walkers) : + # check if we have graph in enhc + for walker_idx in range(numb_walkers): cls_sel = None walker_path = enhc_path + walker_format % walker_idx + "/" - graph_files = glob.glob (walker_path + "*.pb") - if len (graph_files) != 0 : + graph_files = glob.glob(walker_path + "*.pb") + if len(graph_files) != 0: cluster_threshold = np.loadtxt(base_dir + "cluster_threshold.dat") - os.chdir (walker_path) + os.chdir(walker_path) models = glob.glob("*.pb") - std_message = make_std(cv_dim, dataset=enhc_out_angle, models=models, threshold=sel_threshold, output="sel.out", output_angle="sel.angle.out") + std_message = make_std(cv_dim, dataset=enhc_out_angle, models=models, + threshold=sel_threshold, output="sel.out", output_angle="sel.angle.out") os.system('echo "{}" > sel.log'.format(std_message)) - log_task ("select with threshold %f" % sel_threshold) - os.chdir (cwd) + log_task("select with threshold %f" % sel_threshold) + os.chdir(cwd) sel_idx = [] sel_angles = np.array([]) - with open (walker_path + "sel.out") as fp : - for line in fp : + with open(walker_path + "sel.out") as fp: + for line in fp: sel_idx += [int(x) for x in line.split()] - if len(sel_idx) != 0 : - sel_angles = np.reshape(np.loadtxt(walker_path + 'sel.angle.out'), [-1,cv_dim]) - elif len(sel_idx) == 0 : - np.savetxt (walker_path + 'num_of_cluster.dat', [0], fmt = '%d') - np.savetxt (walker_path + 'cls.sel.out', [], fmt = '%d') + if len(sel_idx) != 0: + sel_angles = np.reshape(np.loadtxt( + walker_path + 'sel.angle.out'), [-1, cv_dim]) + elif len(sel_idx) == 0: + np.savetxt(walker_path + 'num_of_cluster.dat', [0], fmt='%d') + np.savetxt(walker_path + 'cls.sel.out', [], fmt='%d') continue - else : + else: cluster_threshold = jdata["cluster_threshold"] - sel_idx = range (len(glob.glob (walker_path + enhc_out_conf + "conf*gro"))) - sel_angles = np.loadtxt (walker_path + enhc_out_angle) - sel_angles = np.reshape (sel_angles, [-1, cv_dim]) - np.savetxt(walker_path + 'sel.out', sel_idx, fmt = '%d') - np.savetxt(walker_path + 'sel.angle.out', sel_angles, fmt = '%.6f') - cls_sel, cluster_threshold = make_threshold(walker_idx, walker_path, base_dir, sel_angles, cluster_threshold, init_numb_cluster, cv_dih_dim) + sel_idx = range( + len(glob.glob(walker_path + enhc_out_conf + "conf*gro"))) + sel_angles = np.loadtxt(walker_path + enhc_out_angle) + sel_angles = np.reshape(sel_angles, [-1, cv_dim]) + np.savetxt(walker_path + 'sel.out', sel_idx, fmt='%d') + np.savetxt(walker_path + 'sel.angle.out', sel_angles, fmt='%.6f') + cls_sel, cluster_threshold = make_threshold( + walker_idx, walker_path, base_dir, sel_angles, cluster_threshold, init_numb_cluster, cv_dih_dim) if cls_sel is None: print(sel_angles, cluster_threshold, cv_dih_dim) - cls_sel = sel_from_cluster (sel_angles, cluster_threshold, cv_dih_dim) - + cls_sel = sel_from_cluster( + sel_angles, cluster_threshold, cv_dih_dim) conf_start = 0 conf_every = 1 - sel_idx = np.array (sel_idx, dtype = np.int) + sel_idx = np.array(sel_idx, dtype=np.int) assert (len(sel_idx) == sel_angles.shape[0]) - sel_idx = config_cls(sel_idx, cls_sel, max_sel, walker_path, cluster_threshold, sel_angles) + sel_idx = config_cls(sel_idx, cls_sel, max_sel, + walker_path, cluster_threshold, sel_angles) - res_angles = np.loadtxt (walker_path + enhc_out_angle) - res_angles = np.reshape (res_angles, [-1, cv_dim]) + res_angles = np.loadtxt(walker_path + enhc_out_angle) + res_angles = np.reshape(res_angles, [-1, cv_dim]) res_angles = res_angles[sel_idx] - np.savetxt (walker_path + 'cls.sel.out', sel_idx, fmt = '%d') - np.savetxt (walker_path + 'cls.sel.angle.out', res_angles, fmt = '%.6f') + np.savetxt(walker_path + 'cls.sel.out', sel_idx, fmt='%d') + np.savetxt(walker_path + 'cls.sel.angle.out', res_angles, fmt='%.6f') res_confs = [] - for ii in sel_idx : - res_confs.append (walker_path + enhc_out_conf + ("conf%d.gro" % ii)) + for ii in sel_idx: + res_confs.append(walker_path + enhc_out_conf + ("conf%d.gro" % ii)) - assert (len(res_confs) == res_angles.shape[0]), "number of enhc out conf does not match out angle" - assert (len(sel_idx) == res_angles.shape[0]), "number of enhc out conf does not match number sel" + assert (len(res_confs) == + res_angles.shape[0]), "number of enhc out conf does not match out angle" + assert (len(sel_idx) == + res_angles.shape[0]), "number of enhc out conf does not match number sel" nconf = len(res_confs) - if nconf == 0 : + if nconf == 0: ret_list[walker_idx] = False continue sel_list = make_sel_list(nconf, sel_idx) - log_task ("selected %d confs, indexes: %s" % (nconf, sel_list)) - make_conf(nconf, res_path, walker_idx, walker_path, sel_idx, jdata, mol_path, conf_start=0, conf_every=1) - make_res_plumed(nconf, jdata, res_path, walker_idx, sel_idx, res_angles, _conf_file, cv_file, conf_start=0, conf_every=1) + log_task("selected %d confs, indexes: %s" % (nconf, sel_list)) + make_conf(nconf, res_path, walker_idx, walker_path, sel_idx, + jdata, mol_path, conf_start=0, conf_every=1) + make_res_plumed(nconf, jdata, res_path, walker_idx, sel_idx, + res_angles, _conf_file, cv_file, conf_start=0, conf_every=1) print("Restrained MD has prepared.") - -def run_res (iter_index, - json_file, - machine_json, - base_dir="./") : +def run_res(iter_index, + json_file, + machine_json, + base_dir="./"): json_file = os.path.abspath(json_file) - fp = open (json_file, 'r') - jdata = json.load (fp) + fp = open(json_file, 'r') + jdata = json.load(fp) fp.close() gmx_prep = jdata["gmx_prep"] gmx_run = jdata["gmx_run"] @@ -244,18 +271,20 @@ def run_res (iter_index, # gmx_cont_run = gmx_run + " -cpi state.cpt" gmx_prep_log = "gmx_grompp.log" gmx_run_log = "gmx_mdrun.log" - gmx_prep_cmd = cmd_append_log (gmx_prep, gmx_prep_log) - gmx_run_cmd = cmd_append_log (gmx_run, gmx_run_log) + gmx_prep_cmd = cmd_append_log(gmx_prep, gmx_prep_log) + gmx_run_cmd = cmd_append_log(gmx_run, gmx_run_log) # gmx_cont_run_cmd = cmd_append_log (gmx_cont_run, gmx_run_log) - + base_dir = os.path.abspath(base_dir) + "/" - iter_name = make_iter_name (iter_index) - res_path = base_dir + iter_name + "/" + res_name + "/" + iter_name = make_iter_name(iter_index) + res_path = base_dir + iter_name + "/" + res_name + "/" - if not os.path.isdir (res_path) : - raise RuntimeError ("do not see any restrained simulation (%s)." % res_path) - - all_task = list(filter(lambda x:os.path.isdir(x), glob.glob(res_path + "/[0-9]*[0-9]"))) + if not os.path.isdir(res_path): + raise RuntimeError( + "do not see any restrained simulation (%s)." % res_path) + + all_task = list(filter(lambda x: os.path.isdir( + x), glob.glob(res_path + "/[0-9]*[0-9]"))) print('run_res:all_task_propose:', all_task) print('run_res:gmx_prep_cmd:', gmx_prep_cmd) print('run_res:gmx_run_cmd:', gmx_run_cmd) @@ -269,85 +298,94 @@ def run_res (iter_index, res_resources = set_resource(machine_json, target="resMD") machine = set_machine(machine_json, target="resMD") - gmx_prep_task = [ Task(command=gmx_prep_cmd, task_work_path=ii, outlog='gmx_grompp.log', errlog='gmx_grompp.log') for ii in all_task_basedir ] - gmx_prep_submission = Submission(work_base=res_path, machine=machine, resources=res_resources, task_list=gmx_prep_task) + gmx_prep_task = [Task(command=gmx_prep_cmd, task_work_path=ii, + outlog='gmx_grompp.log', errlog='gmx_grompp.log') for ii in all_task_basedir] + gmx_prep_submission = Submission( + work_base=res_path, machine=machine, resources=res_resources, task_list=gmx_prep_task) gmx_prep_submission.run_submission() - gmx_run_task = [ Task(command=gmx_run_cmd, task_work_path=ii, outlog='gmx_mdrun.log', errlog='gmx_mdrun.log') for ii in all_task_basedir ] - gmx_run_submission = Submission(work_base=res_path, machine=machine, resources=res_resources, task_list=gmx_run_task) + gmx_run_task = [Task(command=gmx_run_cmd, task_work_path=ii, + outlog='gmx_mdrun.log', errlog='gmx_mdrun.log') for ii in all_task_basedir] + gmx_run_submission = Submission( + work_base=res_path, machine=machine, resources=res_resources, task_list=gmx_run_task) gmx_run_submission.run_submission() -def post_res (iter_index, - json_file, - machine_json, - cv_file, - base_dir="./") : +def post_res(iter_index, + json_file, + machine_json, + cv_file, + base_dir="./"): json_file = os.path.abspath(json_file) machine_json = os.path.abspath(machine_json) cv_file = os.path.abspath(cv_file) base_dir = os.path.abspath(base_dir) + "/" - iter_name = make_iter_name (iter_index) - res_path = base_dir + iter_name + "/" + res_name + "/" + iter_name = make_iter_name(iter_index) + res_path = base_dir + iter_name + "/" + res_name + "/" cwd = os.getcwd() fp = open(json_file, 'r') - jdata = json.load (fp) + jdata = json.load(fp) fp.close() os.chdir(res_path) all_task = glob.glob("/[0-9]*[0-9]") - all_task = list(filter(lambda x:os.path.isdir(x), glob.glob("[0-9]*[0-9]"))) - if len(all_task) == 0 : - np.savetxt (res_path + 'data.raw', [], fmt = "%.6e") + all_task = list(filter(lambda x: os.path.isdir(x), + glob.glob("[0-9]*[0-9]"))) + if len(all_task) == 0: + np.savetxt(res_path + 'data.raw', [], fmt="%.6e") os.chdir(cwd) return all_task.sort() all_task_reldir = [os.path.relpath(ii, res_path) for ii in all_task] - + centers = [] force = [] ndim = 0 _conf_file = os.path.abspath(all_task[0] + "/conf.gro") - cv_dim_list = cal_cv_dim (_conf_file, cv_file) + cv_dim_list = cal_cv_dim(_conf_file, cv_file) cv_dih_dim = cv_dim_list[0] cmpf_cmd = "python3 {}/cmpf.py".format(LIB_PATH) cmpf_cmd += " -c %d" % cv_dih_dim cmpf_log = "cmpf.log" - + print("rid.post_res.post_res:cmpf_cmd:", cmpf_cmd) - - cmpf_resources = set_resource(machine_json, target="cmpf") + + cmpf_resources = set_resource(machine_json, target="cmpf") machine = set_machine(machine_json, target="cmpf") - cmpf_task = [ Task(command=cmpf_cmd, task_work_path="{}".format(ii), outlog=cmpf_log, errlog=cmpf_log) for ii in all_task_reldir ] - cmpf_submission = Submission(work_base=res_path, machine=machine, resources=cmpf_resources, task_list=cmpf_task) + cmpf_task = [Task(command=cmpf_cmd, task_work_path="{}".format( + ii), outlog=cmpf_log, errlog=cmpf_log) for ii in all_task_reldir] + cmpf_submission = Submission( + work_base=res_path, machine=machine, resources=cmpf_resources, task_list=cmpf_task) cmpf_submission.run_submission() print('cmpf done') abs_res_path = os.getcwd() for work_path in all_task: - os.chdir (work_path) - this_centers = np.loadtxt ('centers.out') - centers = np.append (centers, this_centers) - this_force = np.loadtxt ('force.out') - force = np.append (force, this_force) + os.chdir(work_path) + this_centers = np.loadtxt('centers.out') + centers = np.append(centers, this_centers) + this_force = np.loadtxt('force.out') + force = np.append(force, this_force) ndim = this_force.size - assert (ndim == this_centers.size), "center size is diff to force size in " + work_path + assert ( + ndim == this_centers.size), "center size is diff to force size in " + work_path os.chdir(abs_res_path) os.chdir(cwd) - centers = np.reshape (centers, [-1, ndim]) - force = np.reshape (force, [-1, ndim]) - data = np.concatenate ((centers, force), axis = 1) - np.savetxt (res_path + 'data.raw', data, fmt = "%.6e") - - norm_force = np.linalg.norm (force, axis = 1) - log_task ("min|f| = %e max|f| = %e avg|f| = %e" % - (np.min(norm_force), np.max(norm_force), np.average(norm_force))) - print("min|f| = %e max|f| = %e avg|f| = %e" % (np.min(norm_force), np.max(norm_force), np.average(norm_force))) + centers = np.reshape(centers, [-1, ndim]) + force = np.reshape(force, [-1, ndim]) + data = np.concatenate((centers, force), axis=1) + np.savetxt(res_path + 'data.raw', data, fmt="%.6e") + + norm_force = np.linalg.norm(force, axis=1) + log_task("min|f| = %e max|f| = %e avg|f| = %e" % + (np.min(norm_force), np.max(norm_force), np.average(norm_force))) + print("min|f| = %e max|f| = %e avg|f| = %e" % + (np.min(norm_force), np.max(norm_force), np.average(norm_force))) print('Saving cmpf finished!') print("Post process of restrained MD finished.") print(os.getcwd()) @@ -361,7 +399,7 @@ def post_res (iter_index, # cv_file = os.path.abspath(cv_file) # base_dir = os.path.abspath(base_dir) + "/" # iter_name = make_iter_name (iter_index) -# res_path = base_dir + iter_name + "/" + res_name + "/" +# res_path = base_dir + iter_name + "/" + res_name + "/" # cwd = os.getcwd() # fp = open(json_file, 'r') @@ -372,10 +410,10 @@ def post_res (iter_index, # all_task = glob.glob("/[0-9]*[0-9]") # all_task = list(filter(lambda x:os.path.isdir(x), glob.glob("[0-9]*[0-9]"))) # if len(all_task) == 0 : -# np.savetxt (res_path + 'data.raw', [], fmt = "%.6e") +# np.savetxt (res_path + 'data.raw', [], fmt = "%.6e") # return # all_task.sort() - + # cmpf_cmd = "python3 cmpf.py" # cmpf_log = "cmpf.log" # cmpf_cmd = cmd_append_log (cmpf_cmd, cmpf_log) @@ -393,7 +431,7 @@ def post_res (iter_index, # this_centers = np.loadtxt ('centers.out') # centers = np.append (centers, this_centers) # this_force = np.loadtxt ('force.out') -# force = np.append (force, this_force) +# force = np.append (force, this_force) # ndim = this_force.size # assert (ndim == this_centers.size), "center size is diff to force size in " + work_path # os.chdir(res_path) @@ -406,7 +444,7 @@ def post_res (iter_index, # np.savetxt (res_path + 'data.raw', data, fmt = "%.6e") # norm_force = np.linalg.norm (force, axis = 1) -# log_task ("min|f| = %e max|f| = %e avg|f| = %e" % +# log_task ("min|f| = %e max|f| = %e avg|f| = %e" % # (np.min(norm_force), np.max(norm_force), np.average(norm_force))) # print('Saving cmpf finished!') -# print("Post process of restrained MD finished.") \ No newline at end of file +# print("Post process of restrained MD finished.") diff --git a/rid/template/__init__.py b/rid/template/__init__.py index e9ad6a4c..a7e9f581 100644 --- a/rid/template/__init__.py +++ b/rid/template/__init__.py @@ -1,3 +1,3 @@ import sys -TEMP_PATH=__path__[0] +TEMP_PATH = __path__[0] sys.path.append(TEMP_PATH) diff --git a/rid/train.py b/rid/train.py index 0faf7671..10e6e494 100644 --- a/rid/train.py +++ b/rid/train.py @@ -1,4 +1,7 @@ -import os, json, glob, shutil +import os +import json +import glob +import shutil from rid.lib.utils import create_path from rid.lib.utils import log_task from rid.lib.utils import make_iter_name, make_walker_name, cmd_append_log @@ -8,99 +11,106 @@ from rid.lib.machine import set_resource, set_machine from dpdispatcher.submission import Submission, Job, Task -enhc_name="00.enhcMD" -res_name="01.resMD" -train_name="02.train" +enhc_name = "00.enhcMD" +res_name = "01.resMD" +train_name = "02.train" def collect_data(iter_index, base_dir): - iter_name = make_iter_name (iter_index) - train_path = base_dir + iter_name + "/" + train_name + "/" + iter_name = make_iter_name(iter_index) + train_path = base_dir + iter_name + "/" + train_name + "/" data_path = train_path + "data/" data_file = train_path + "data/data.raw" data_old_file = train_path + "data/data.old.raw" data_new_file = train_path + "data/data.new.raw" cwd = os.getcwd() + "/" # collect data - log_task ("collect data upto %d" % (iter_index)) - if iter_index == 0 : + log_task("collect data upto %d" % (iter_index)) + if iter_index == 0: ii = 0 - this_raw = base_dir + make_iter_name (ii) + "/" + res_name + "/data.raw" + this_raw = base_dir + make_iter_name(ii) + "/" + res_name + "/data.raw" os.chdir(data_path) - os.symlink (os.path.relpath(this_raw), os.path.basename(data_new_file)) - os.symlink (os.path.basename(data_new_file), os.path.basename(data_file)) - os.chdir (cwd) - open (data_old_file, "w").close() - else : + os.symlink(os.path.relpath(this_raw), os.path.basename(data_new_file)) + os.symlink(os.path.basename(data_new_file), + os.path.basename(data_file)) + os.chdir(cwd) + open(data_old_file, "w").close() + else: prev_iter_index = iter_index - 1 - prev_data_file = base_dir + make_iter_name(prev_iter_index) + "/" + train_name + "/data/data.raw" - this_raw = base_dir + make_iter_name (iter_index) + "/" + res_name + "/data.raw" + prev_data_file = base_dir + \ + make_iter_name(prev_iter_index) + "/" + \ + train_name + "/data/data.raw" + this_raw = base_dir + \ + make_iter_name(iter_index) + "/" + res_name + "/data.raw" os.chdir(data_path) - os.symlink (os.path.relpath(prev_data_file), os.path.basename(data_old_file)) - os.symlink (os.path.relpath(this_raw), os.path.basename(data_new_file)) + os.symlink(os.path.relpath(prev_data_file), + os.path.basename(data_old_file)) + os.symlink(os.path.relpath(this_raw), os.path.basename(data_new_file)) os.chdir(cwd) - with open(data_file, "wb") as fo : - with open(data_old_file, "rb") as f0, open(data_new_file, "rb") as f1 : + with open(data_file, "wb") as fo: + with open(data_old_file, "rb") as f0, open(data_new_file, "rb") as f1: shutil.copyfileobj(f0, fo) shutil.copyfileobj(f1, fo) -def make_train (iter_index, - json_file, - base_dir="./") : +def make_train(iter_index, + json_file, + base_dir="./"): json_file = os.path.abspath(json_file) - fp = open (json_file, 'r') - jdata = json.load (fp) + fp = open(json_file, 'r') + jdata = json.load(fp) fp.close() - # template_dir = jdata["template_dir"] + # template_dir = jdata["template_dir"] numb_model = jdata["numb_model"] res_iter = jdata["res_iter"] - + # abs path base_dir = os.path.abspath(base_dir) + "/" - iter_name = make_iter_name (iter_index) - train_path = base_dir + iter_name + "/" + train_name + "/" + iter_name = make_iter_name(iter_index) + train_path = base_dir + iter_name + "/" + train_name + "/" data_path = train_path + "data/" cwd = os.getcwd() + "/" - create_path (train_path) + create_path(train_path) os.makedirs(data_path) collect_data(iter_index, base_dir) - + # create train dirs - log_task ("create train dirs") - for ii in range(numb_model) : - work_path = train_path + ("%03d/" % ii) + log_task("create train dirs") + for ii in range(numb_model): + work_path = train_path + ("%03d/" % ii) old_model_path = work_path + "old_model/" - create_path (work_path) - os.chdir (work_path) - os.symlink ("../data", "./data") - os.chdir (cwd) - if iter_index >= 1 : + create_path(work_path) + os.chdir(work_path) + os.symlink("../data", "./data") + os.chdir(cwd) + if iter_index >= 1: prev_iter_index = iter_index - 1 - prev_iter_name = make_iter_name (prev_iter_index) - prev_train_path = base_dir + prev_iter_name + "/" + train_name + "/" + prev_iter_name = make_iter_name(prev_iter_index) + prev_train_path = base_dir + prev_iter_name + "/" + train_name + "/" prev_work_path = prev_train_path + ("%03d/" % ii) - prev_model_files = glob.glob (prev_work_path + "model.ckpt.*") - prev_model_files = prev_model_files + [prev_work_path + "checkpoint"] - create_path (old_model_path) + prev_model_files = glob.glob(prev_work_path + "model.ckpt.*") + prev_model_files = prev_model_files + \ + [prev_work_path + "checkpoint"] + create_path(old_model_path) os.chdir(old_model_path) # why to copy twice. - for ii in prev_model_files : + for ii in prev_model_files: os.symlink(os.path.relpath(ii), os.path.basename(ii)) os.chdir(cwd) - for jj in prev_model_files : - shutil.copy (jj, work_path) + for jj in prev_model_files: + shutil.copy(jj, work_path) print("Training files have prepared.") def check_new_data(iter_index, train_path, base_path): # check if new data is empty new_data_file = os.path.join(train_path, 'data/data.new.raw') - if os.stat(new_data_file).st_size == 0 : + if os.stat(new_data_file).st_size == 0: prev_iter_index = iter_index - 1 - prev_train_path = base_path + make_iter_name(prev_iter_index) + "/" + train_name + "/" + prev_train_path = base_path + \ + make_iter_name(prev_iter_index) + "/" + train_name + "/" prev_models = glob.glob(prev_train_path + "*.pb") - for ii in prev_models : + for ii in prev_models: model_name = os.path.basename(ii) os.symlink(ii, os.path.join(train_path, model_name)) return True @@ -108,49 +118,48 @@ def check_new_data(iter_index, train_path, base_path): return False -def run_train (iter_index, - json_file, - machine_json, - cv_file, - base_dir="./") : +def run_train(iter_index, + json_file, + machine_json, + cv_file, + base_dir="./"): json_file = os.path.abspath(json_file) cv_file = os.path.abspath(cv_file) - fp = open (json_file, 'r') - jdata = json.load (fp) + fp = open(json_file, 'r') + jdata = json.load(fp) fp.close() cv_file = os.path.abspath(cv_file) numb_model = jdata["numb_model"] train_thread = jdata["train_thread"] res_iter = jdata["res_iter"] base_dir = os.path.abspath(base_dir) + "/" - iter_name = make_iter_name (iter_index) - train_path = base_dir + iter_name + "/" + train_name + "/" + iter_name = make_iter_name(iter_index) + train_path = base_dir + iter_name + "/" + train_name + "/" if check_new_data(iter_index, train_path, base_dir): return - enhc_path = base_dir + iter_name + "/" + enhc_name + "/" + enhc_path = base_dir + iter_name + "/" + enhc_name + "/" _conf_file = enhc_path + "000/conf.gro" cv_dim_list = cal_cv_dim(_conf_file, cv_file) cwd = os.getcwd() neurons = jdata["neurons"] batch_size = jdata["batch_size"] - if iter_index < res_iter : + if iter_index < res_iter: numb_epoches = jdata["numb_epoches"] starter_lr = jdata["starter_lr"] decay_steps = jdata["decay_steps"] - decay_rate = jdata["decay_rate"] + decay_rate = jdata["decay_rate"] cmdl_args = "" - else : + else: numb_epoches = jdata["res_numb_epoches"] starter_lr = jdata["res_starter_lr"] decay_steps = jdata["res_decay_steps"] - decay_rate = jdata["res_decay_rate"] + decay_rate = jdata["res_decay_rate"] old_ratio = jdata["res_olddata_ratio"] cmdl_args = " --restart --use-mix --old-ratio %f " % old_ratio - - if jdata["resnet"] : + if jdata["resnet"]: cmdl_args += " --resnet " cmdl_args += " -n " for nn in neurons: @@ -166,37 +175,41 @@ def run_train (iter_index, train_cmd = "python3 {}/train.py -t {:d}".format(NN_PATH, train_thread) train_cmd += cmdl_args - train_cmd = cmd_append_log (train_cmd, "train.log") + train_cmd = cmd_append_log(train_cmd, "train.log") freez_cmd = "python3 {}/freeze.py -o graph.pb".format(NN_PATH) - freez_cmd = cmd_append_log (freez_cmd, "freeze.log") - task_dirs = [ ("%03d" % ii) for ii in range(numb_model) ] - + freez_cmd = cmd_append_log(freez_cmd, "freeze.log") + task_dirs = [("%03d" % ii) for ii in range(numb_model)] + print('lib.modeling.run_train:train_cmd:', train_cmd) print('lib.modeling.run_train:freez_cmd:', freez_cmd) print('lib.modeling.run_train:train_path:', train_path) print('lib.modeling.run_train:task_dirs:', task_dirs) - + resources = set_resource(machine_json, target="train") machine = set_machine(machine_json, target="train") - train_task = [ Task(command=train_cmd, task_work_path=ii, outlog='train.log', errlog='train.log') for ii in task_dirs ] - train_submission = Submission(work_base=train_path, machine=machine, resources=resources, task_list=train_task) + train_task = [Task(command=train_cmd, task_work_path=ii, + outlog='train.log', errlog='train.log') for ii in task_dirs] + train_submission = Submission( + work_base=train_path, machine=machine, resources=resources, task_list=train_task) train_submission.run_submission() - freez_task = [ Task(command=freez_cmd, task_work_path=ii, outlog='freeze.log', errlog='freeze.log') for ii in task_dirs ] - freez_submission = Submission(work_base=train_path, machine=machine, resources=resources, task_list=freez_task) + freez_task = [Task(command=freez_cmd, task_work_path=ii, + outlog='freeze.log', errlog='freeze.log') for ii in task_dirs] + freez_submission = Submission( + work_base=train_path, machine=machine, resources=resources, task_list=freez_task) freez_submission.run_submission() - + os.chdir(train_path) - for ii in range(numb_model) : - os.symlink ("%03d/graph.pb" % ii, "graph.%03d.pb" % ii) + for ii in range(numb_model): + os.symlink("%03d/graph.pb" % ii, "graph.%03d.pb" % ii) os.chdir(cwd) print("Training finished!") -# def run_train_function (iter_index, -# json_file, +# def run_train_function (iter_index, +# json_file, # cv_file, # base_dir="./") : # json_file = os.path.abspath(json_file) @@ -210,22 +223,22 @@ def run_train (iter_index, # res_iter = jdata["res_iter"] # base_dir = os.path.abspath(base_dir) + "/" # iter_name = make_iter_name (iter_index) -# train_path = base_dir + iter_name + "/" + train_name + "/" +# train_path = base_dir + iter_name + "/" + train_name + "/" -# enhc_path = base_dir + iter_name + "/" + enhc_name + "/" +# enhc_path = base_dir + iter_name + "/" + enhc_name + "/" # _conf_file = enhc_path + "000/conf.gro" # cwd = os.getcwd() - + # if check_new_data(iter_index, train_path, base_dir): # return - + # neurons = jdata["neurons"] # batch_size = jdata["batch_size"] # if iter_index < res_iter : # numb_epoches = jdata["numb_epoches"] # starter_lr = jdata["starter_lr"] # decay_steps = jdata["decay_steps"] -# decay_rate = jdata["decay_rate"] +# decay_rate = jdata["decay_rate"] # cmdl_args = "" # use_mix = False # restart = False @@ -234,14 +247,14 @@ def run_train (iter_index, # numb_epoches = jdata["res_numb_epoches"] # starter_lr = jdata["res_starter_lr"] # decay_steps = jdata["res_decay_steps"] -# decay_rate = jdata["res_decay_rate"] +# decay_rate = jdata["res_decay_rate"] # old_ratio = jdata["res_olddata_ratio"] # use_mix = True # restart = True # task_dirs = [ ("%03d" % ii) for ii in range(numb_model) ] # cv_dim_list = cal_cv_dim(_conf_file, cv_file) - + # os.chdir (train_path) # for work_path in task_dirs: # os.chdir(work_path) @@ -267,4 +280,4 @@ def run_train (iter_index, # for ii in range(numb_model) : # os.symlink ("%03d/graph.pb" % ii, "graph.%03d.pb" % ii) # os.chdir (cwd) -# print("Training finished!") \ No newline at end of file +# print("Training finished!") diff --git a/setup.py b/setup.py index 095679fa..8c1fcea4 100644 --- a/setup.py +++ b/setup.py @@ -1,13 +1,12 @@ -#!/usr/bin/env python3 # -*- coding: utf-8 -*- from os import path -# from dpdispatcher import NAME,SHORT_CMD -import setuptools, datetime +import setuptools +import datetime today = datetime.date.today().strftime("%b-%d-%Y") -install_requires=["numpy", "sklearn", "dpdispatcher", "tensorflow", "google"] +install_requires = ["numpy", "sklearn", "dpdispatcher", "tensorflow", "google"] setuptools.setup( name='rid', @@ -26,5 +25,5 @@ package_data={'rid/template': ['*.json', '*.sh', '*.mdp']}, include_package_data=True, keywords='enhanced sampling reinforced dynamics RiD', - install_requires=install_requires, -) \ No newline at end of file + install_requires=install_requires, +) diff --git a/tests/convert.py b/tests/convert.py index 53c30210..322991a7 100644 --- a/tests/convert.py +++ b/tests/convert.py @@ -2,6 +2,7 @@ from tensorflow.python.platform import gfile import tensorflow as tf + def convert_pb_to_pbtxt(pbfile, pbtxtfile): with gfile.FastGFile(pbfile, 'rb') as f: graph_def = tf.compat.v1.GraphDef() @@ -9,6 +10,7 @@ def convert_pb_to_pbtxt(pbfile, pbtxtfile): tf.import_graph_def(graph_def, name='') tf.io.write_graph(graph_def, './', pbtxtfile, as_text=True) + def convert_pbtxt_to_pb(pbtxtfile, pbfile): with tf.gfile.FastGFile(pbtxtfile, 'r') as f: graph_def = tf.compat.v1.GraphDef() @@ -17,5 +19,7 @@ def convert_pbtxt_to_pb(pbtxtfile, pbfile): text_format.Merge(file_content, graph_def) tf.io.write_graph(graph_def, './', pbfile, as_text=False) + if __name__ == "__main__": - convert_pb_to_pbtxt("./benchmark_case/000/graph.001.pb", "./benchmark_case/000/graph.001.pbtxt") \ No newline at end of file + convert_pb_to_pbtxt("./benchmark_case/000/graph.001.pb", + "./benchmark_case/000/graph.001.pbtxt") From d1f62d6288314ef1514c4924e457b9c85908a576 Mon Sep 17 00:00:00 2001 From: Dead-fisher <1800011721@pku.edu.cn> Date: Sun, 6 Jun 2021 19:15:57 +0800 Subject: [PATCH 93/93] fix mistakes --- README.md | 2 +- examples/jsons/rid.json | 2 +- rid/enhcMD.py | 8 ++++---- rid/template/rid.json | 2 +- tests/benchmark_json/rid.json | 2 +- tests/benchmark_json/rid_make_res.json | 2 +- 6 files changed, 9 insertions(+), 9 deletions(-) diff --git a/README.md b/README.md index 8bdbaffe..be0651e8 100644 --- a/README.md +++ b/README.md @@ -261,7 +261,7 @@ Two necessary JSON files are required to get start a RiD procedure. | bias_frame_freq | int | frame frequency for recording | 20 | | sel_threshold | float/int | initial threshold for selection | 2 | | cluster_threshold | float | * | 1.5 | -| num_of_cluster_threshhold | int | minimum of cluster number | 8 | +| num_of_cluster_threshold | int | minimum of cluster number | 8 | | max_sel | int | maximum of selection of clusters | 30 | | bias_dt | float | time interval of biased MD | 0.002 | | bias_temperature | float/int | temperature for biased MD | 320 | diff --git a/examples/jsons/rid.json b/examples/jsons/rid.json index 66ed94dd..df56ff76 100644 --- a/examples/jsons/rid.json +++ b/examples/jsons/rid.json @@ -18,7 +18,7 @@ "bias_frame_freq": 25, "sel_threshold": 2, "cluster_threshold": 1.5, - "num_of_cluster_threshhold": 8, + "num_of_cluster_threshold": 8, "max_sel": 30, "bias_dt": 0.002, "bias_temperature": 300, diff --git a/rid/enhcMD.py b/rid/enhcMD.py index 347b7827..df333b82 100644 --- a/rid/enhcMD.py +++ b/rid/enhcMD.py @@ -30,11 +30,11 @@ res_plm = "plumed.res.dat" -def adjust_lvl(prev_enhc_path, num_of_cluster_threshhold, jdata): +def adjust_lvl(prev_enhc_path, num_of_cluster_threshold, jdata): # adaptive trust level num_of_cluster = np.loadtxt(prev_enhc_path+'num_of_cluster.dat') pre_trust_lvl1 = np.loadtxt(prev_enhc_path+'trust_lvl1.dat') - if num_of_cluster < num_of_cluster_threshhold: + if num_of_cluster < num_of_cluster_threshold: enhc_trust_lvl_1 = pre_trust_lvl1 * 1.5 enhc_trust_lvl_2 = enhc_trust_lvl_1+1 else: @@ -90,7 +90,7 @@ def make_enhc(iter_index, enhc_trust_lvl_2 = jdata["bias_trust_lvl_2"] nsteps = jdata["bias_nsteps"] frame_freq = jdata["bias_frame_freq"] - num_of_cluster_threshhold = jdata["num_of_cluster_threshhold"] + num_of_cluster_threshold = jdata["num_of_cluster_threshold"] dt = jdata["bias_dt"] temperature = jdata["bias_temperature"] @@ -143,7 +143,7 @@ def make_enhc(iter_index, 1) + " walker " + make_walker_name(walker_idx)) enhc_trust_lvl_1, enhc_trust_lvl_2 = adjust_lvl( - prev_enhc_path, num_of_cluster_threshhold, jdata) + prev_enhc_path, num_of_cluster_threshold, jdata) np.savetxt(walker_path+'trust_lvl1.dat', [enhc_trust_lvl_1], fmt='%.6f') diff --git a/rid/template/rid.json b/rid/template/rid.json index 66ed94dd..df56ff76 100644 --- a/rid/template/rid.json +++ b/rid/template/rid.json @@ -18,7 +18,7 @@ "bias_frame_freq": 25, "sel_threshold": 2, "cluster_threshold": 1.5, - "num_of_cluster_threshhold": 8, + "num_of_cluster_threshold": 8, "max_sel": 30, "bias_dt": 0.002, "bias_temperature": 300, diff --git a/tests/benchmark_json/rid.json b/tests/benchmark_json/rid.json index 1faefbed..4c51aa1a 100644 --- a/tests/benchmark_json/rid.json +++ b/tests/benchmark_json/rid.json @@ -18,7 +18,7 @@ "bias_frame_freq": 2, "sel_threshold": 2, "cluster_threshold": 1.5, - "num_of_cluster_threshhold": 8, + "num_of_cluster_threshold": 8, "max_sel": 30, "bias_dt": 0.002, "bias_temperature": 320, diff --git a/tests/benchmark_json/rid_make_res.json b/tests/benchmark_json/rid_make_res.json index 388aa572..805ac037 100644 --- a/tests/benchmark_json/rid_make_res.json +++ b/tests/benchmark_json/rid_make_res.json @@ -7,7 +7,7 @@ "bias_frame_freq": 2, "sel_threshold": 2, "cluster_threshold": 1.5, - "num_of_cluster_threshhold": 2, + "num_of_cluster_threshold": 2, "max_sel": 30, "_comment": "01.res",

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z3pC}hRob;`q+Ld~#jD4v+TcAmx$K9Vb~W>~3;5CIE;s4&4W>~1P#=HYWy^8hbNq#& zjK3#St}VPj5tbwRd0b!C!`M-{NTYntzEbY&D;IHgTjpgrJIM4pLny#G&JKbC&TjWW zXD3r}`~&+dXNQ>QE}84%dk+HgpytZ+bt|BYz)fw~9>n*#XAj3@szQOgX)s5IY^mXheOm#b+lix|yO0y)|9SoD%gF!aR zlmsW|R5TK?zs7Y4%5I5icy)M~^+xd`{+EP@iN`u9EC&cq;}QoN z`R97~WYFb>GW^TsVxP6){T8A!h76vIedM^f8Eo+)7g5NdY>)k}vRVm9&VSRugbNmg zfH22SA#6hs^H`|O%ZJ*WWVPjQL=31c++mZ!OGn-A_2Y;>k}|W<{=i;%g^=gaHl5sO zu08CZ^s?mEhm!Rxr0sj9QGPA&{9&(+coW}q(q72jM!D1?he|SH;pqzH?J|@_n5we( zUU?d4xv?T##8SX*A^!;ix&Vn92SFf2c$z*4DyKKLiG&G4vQfKx+|b1(E~8s@C13C` z#g-Fa*&%62hR}l(IFcbWI5bu*Af6OS~YO?IT9Rez} zzy{j{k>ETPBF`~#gE#VNCb9bHC@{BNcL2UvX|2n;|9^(1CZJhzyT}g0nTKVkzl?C` z2#e=skk~h_U7(xFr6B>u#zXo1q;L`}Ud$Tfzr^f$TBb`iY)`+ExOzbE=<9fkjh&?5@Wvf zl(4U?UL-~Mj)yV>I4LF&nS>g7jMnO`6?o2;{mOxZ6l)p>=AKZ`{!}r>;!vbCpv}N~ zDBc`5BguHwW0>kf_|6B;b3ro76&yL7ph)1^PWa^?;g5;bYT_aA7g zTxRvSW>Fa)f*VB)O>1nr@H8P&cc-`kSd#DpYeuzqyb?iiAMIN-XgO93#()EB^s_7t$L5 From 7e373438eb0fa3626f8f12191095144ed5c7c72f Mon Sep 17 00:00:00 2001 From: Dead-fisher <1800011721@pku.edu.cn> Date: Wed, 2 Jun 2021 11:59:19 +0800 Subject: [PATCH 59/93] update resMD --- rid/resMD.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/rid/resMD.py b/rid/resMD.py index cd3c7f6b..3dbdcd25 100644 --- a/rid/resMD.py +++ b/rid/resMD.py @@ -163,7 +163,7 @@ def make_res (iter_index, for walker_idx in range(numb_walkers) : cls_sel = None walker_path = enhc_path + walker_format % walker_idx + "/" - graph_files = glob.glob (walker_path + "/*.pb") + graph_files = glob.glob (walker_path + "*.pb") if len (graph_files) != 0 : cluster_threshold = np.loadtxt(base_dir + "cluster_threshold.dat") os.chdir (walker_path) @@ -193,6 +193,7 @@ def make_res (iter_index, np.savetxt(walker_path + 'sel.angle.out', sel_angles, fmt = '%.6f') cls_sel, cluster_threshold = make_threshold(walker_idx, walker_path, base_dir, sel_angles, cluster_threshold, init_numb_cluster, cv_dih_dim) if cls_sel is None: + print(sel_angles, cluster_threshold, cv_dih_dim) cls_sel = sel_from_cluster (sel_angles, cluster_threshold, cv_dih_dim) From dab4b065b50d733e65c493ce9619a56f92842dd0 Mon Sep 17 00:00:00 2001 From: Dead-fisher <1800011721@pku.edu.cn> Date: Fri, 4 Jun 2021 02:22:49 +0800 Subject: [PATCH 60/93] update --- README.md | 2 +- examples/jsons/local.json | 30 +++++++++++++++--------------- 2 files changed, 16 insertions(+), 16 deletions(-) diff --git a/README.md b/README.md index 8fe7deb5..2205a23e 100644 --- a/README.md +++ b/README.md @@ -278,7 +278,7 @@ Two necessary json files are required to get start a RiD procedure. | res_ang_stride | int | step stride of angle | 5 | | res_prt_file | str | file name | plm.res.out | | init_numb_cluster_upper | int | upper limit of cluster selection | 26 | -| init_numb_cluster_lower | int | lower limit of cluster selection | 16 | +| init_numb_cluster_lower | int | lower limit of cluster selection, must be > 1 | 16 | | conf_start | int | the index of the first conformation selected | 0 | | conf_every | int | the stride of conformation selection | 1 | diff --git a/examples/jsons/local.json b/examples/jsons/local.json index 632fa16e..54f10a48 100644 --- a/examples/jsons/local.json +++ b/examples/jsons/local.json @@ -10,9 +10,9 @@ "remote_root": "./" }, "resources":{ - "queue_name": null, - "number_node": null, - "cpu_per_node": null, + "queue_name": "shell", + "number_node": 0, + "cpu_per_node": 0, "gpu_per_node": 1, "group_size": 1, "if_cuda_multi_devices": false @@ -27,9 +27,9 @@ "remote_root": "./" }, "resources":{ - "queue_name": null, - "number_node": null, - "cpu_per_node": null, + "queue_name": "shell", + "number_node": 0, + "cpu_per_node": 0, "gpu_per_node": 0, "group_size": 1, "if_cuda_multi_devices": false @@ -44,9 +44,9 @@ "remote_root": "./" }, "resources":{ - "queue_name": null, - "number_node": null, - "cpu_per_node": null, + "queue_name": "shell", + "number_node": 0, + "cpu_per_node": 0, "gpu_per_node": 1, "group_size": 10, "if_cuda_multi_devices": false @@ -61,9 +61,9 @@ "remote_root": "./" }, "resources":{ - "queue_name": null, - "number_node": null, - "cpu_per_node": null, + "queue_name": "shell", + "number_node": 0, + "cpu_per_node": 0, "gpu_per_node": 0, "group_size": 1000, "if_cuda_multi_devices": false @@ -78,9 +78,9 @@ "remote_root": "./" }, "resources":{ - "queue_name": null, - "number_node": null, - "cpu_per_node": null, + "queue_name": "shell", + "number_node": 0, + "cpu_per_node": 0, "gpu_per_node": 1, "group_size": 1, "if_cuda_multi_devices": false From bc83134129c0b41a54f91a6804a01b4797a4f253 Mon Sep 17 00:00:00 2001 From: Dead-fisher <1800011721@pku.edu.cn> Date: Fri, 4 Jun 2021 02:23:05 +0800 Subject: [PATCH 61/93] update setup --- setup.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/setup.py b/setup.py index 5cfa045d..095679fa 100644 --- a/setup.py +++ b/setup.py @@ -7,7 +7,7 @@ today = datetime.date.today().strftime("%b-%d-%Y") -install_requires=["numpy", "sklearn", "dpdispatcher", "tensorflow"] +install_requires=["numpy", "sklearn", "dpdispatcher", "tensorflow", "google"] setuptools.setup( name='rid', From 1d02e038c6956441cda07a3d1be2efe7f305ece9 Mon Sep 17 00:00:00 2001 From: Dead-fisher <1800011721@pku.edu.cn> Date: Fri, 4 Jun 2021 02:23:48 +0800 Subject: [PATCH 62/93] update pbtxt --- tests/test_lib_machine.py | 4 ++-- tests/test_lib_std.py | 10 ++++++++++ tests/test_lib_utils.py | 21 ++++++++++++++++++++- tests/test_make_res.py | 16 ++++++++++++++-- 4 files changed, 46 insertions(+), 5 deletions(-) diff --git a/tests/test_lib_machine.py b/tests/test_lib_machine.py index ffcf7b22..d9eb5ce8 100644 --- a/tests/test_lib_machine.py +++ b/tests/test_lib_machine.py @@ -9,7 +9,7 @@ def setUp(self): self.case_dir = "test_case/case_utils" self.machine_json = os.path.join(self.case_dir, 'machine.json') - @mock.patch('rid.lib.machine.Resources') + @mock.patch('rid.lib.machine.Resources.load_from_dict') def test_set_resource(self, mock_resources): args = { "number_node": 1, @@ -20,7 +20,7 @@ def test_set_resource(self, mock_resources): "if_cuda_multi_devices": False } set_resource(self.machine_json, target="abcd") - mock_resources.assert_called_with(**args) + mock_resources.assert_called_with(args) def test_set_machine(self): machine = set_machine(self.machine_json, target="pbs") diff --git a/tests/test_lib_std.py b/tests/test_lib_std.py index 6178a467..2147ef59 100644 --- a/tests/test_lib_std.py +++ b/tests/test_lib_std.py @@ -3,6 +3,7 @@ import numpy as np from rid.lib import std from rid.lib import LIB_PATH +from convert import convert_pbtxt_to_pb class TestStd(unittest.TestCase): @@ -12,10 +13,16 @@ def setUpClass(cls): if os.path.exists("test_case/case_std"): shutil.rmtree("test_case/case_std") os.makedirs("test_case/case_std/000") + graph_txt_list = [os.path.abspath(kk) for kk in glob.glob("benchmark_case/000/*.pbtxt")] + for ii, gtf in enumerate(graph_txt_list): + convert_pbtxt_to_pb(gtf, "benchmark_case/000/graph.{:03d}.pb".format(ii)) ff_list = [os.path.abspath(kk) for kk in glob.glob("benchmark_case/000/*")] os.chdir("test_case/case_std/000") for ff in ff_list: os.symlink(ff, os.path.basename(ff)) + pbtxt_list = glob.glob("*.pbtxt") + for pbtxt in pbtxt_list: + os.remove(pbtxt) os.chdir(cwd) def setUp(self): @@ -62,6 +69,9 @@ def tearDown(self): def tearDownClass(cls): if os.path.exists("test_case/case_std"): shutil.rmtree("test_case/case_std") + graph_list = [os.path.abspath(kk) for kk in glob.glob("benchmark_case/000/*.pb")] + for gf in graph_list: + os.remove(gf) if __name__ == "__main__": diff --git a/tests/test_lib_utils.py b/tests/test_lib_utils.py index cec4a74b..c01eac7c 100644 --- a/tests/test_lib_utils.py +++ b/tests/test_lib_utils.py @@ -45,6 +45,19 @@ def setUpClass(cls): if os.path.exists("tmp_utils/"): shutil.rmtree("tmp_utils") os.mkdir("tmp_utils") + if not os.path.exists("test_case/case_utils/record.txt"): + fp = open("test_case/case_utils/record.txt", "w") + fp.write("0 0\n7 3\n") + fp.close() + if not os.path.exists("test_case/case_utils/rid_foo.txt"): + fp = open("test_case/case_utils/rid_foo.txt", "w") + fp.write("1") + fp.close() + if not os.path.exists("test_case/case_utils/rid_foo2.txt"): + fp = open("test_case/case_utils/rid_foo2.txt", "w") + fp.write("") + fp.close() + def setUp(self): self.test_dir = "tmp_utils/" @@ -108,7 +121,13 @@ def test_record_iter(self): def tearDownClass(cls): if os.path.exists("tmp_utils/"): shutil.rmtree("tmp_utils") - pass + if os.path.exists("test_case/case_utils/record.txt"): + os.remove("test_case/case_utils/record.txt") + if os.path.exists("test_case/case_utils/rid_foo.txt"): + os.remove("test_case/case_utils/rid_foo.txt") + if os.path.exists("test_case/case_utils/rid_foo2.txt"): + os.remove("test_case/case_utils/rid_foo2.txt") + diff --git a/tests/test_make_res.py b/tests/test_make_res.py index 2ab6684a..bd3dd9b9 100644 --- a/tests/test_make_res.py +++ b/tests/test_make_res.py @@ -1,9 +1,10 @@ from context import rid import unittest, os, shutil, json, glob, filecmp from rid.resMD import make_res +from convert import convert_pbtxt_to_pb angle_out_content = """-2.503469 2.463779 --2.429547 2.465544 +-2.999999 3.000000 -2.397668 2.357936 """ class TestMakeRes(unittest.TestCase): @@ -13,7 +14,10 @@ def setUpClass(cls): shutil.rmtree("test_case/case_make_res") cwd = os.getcwd() ff_list = [os.path.abspath(kk) for kk in glob.glob("benchmark_mol/*.gro")] - graph_list = [os.path.abspath(kk) for kk in glob.glob("benchmark_case/*.pb")] + graph_txt_list = [os.path.abspath(kk) for kk in glob.glob("benchmark_case/000/*.pbtxt")] + for ii, gtf in enumerate(graph_txt_list): + convert_pbtxt_to_pb(gtf, "benchmark_case/000/graph.{:03d}.pb".format(ii)) + graph_list = [os.path.abspath(kk) for kk in glob.glob("benchmark_case/000/*.pb")] for jj in range(2): for its in range(2): os.makedirs("test_case/case_make_res/test_iter{}/iter.{:06d}/00.enhcMD/{:03d}".format(jj, jj, its)) @@ -30,6 +34,10 @@ def setUpClass(cls): os.symlink(graph_list[gf], "graph.{:03d}.pb".format(gf)) if not os.path.exists("../graph.{:03d}.pb".format(gf)): os.symlink(graph_list[gf], "../graph.{:03d}.pb".format(gf)) + os.chdir("../../..") + if not os.path.exists("cluster_threshold.dat"): + with open("cluster_threshold.dat", "w") as clust: + clust.write("1.500000") os.chdir(cwd) def setUp(self): @@ -80,6 +88,10 @@ def test_make_res_iter1(self): def tearDownClass(cls): if os.path.exists("test_case/case_make_res"): shutil.rmtree("test_case/case_make_res") + graph_list = [os.path.abspath(kk) for kk in glob.glob("benchmark_case/000/*.pb")] + for gf in graph_list: + os.remove(gf) + pass if __name__ == "__main__": From 9709b24f521faf1999835981ce2285f5aefb13f3 Mon Sep 17 00:00:00 2001 From: Dead-fisher <1800011721@pku.edu.cn> Date: Fri, 4 Jun 2021 02:24:42 +0800 Subject: [PATCH 63/93] update json --- tests/benchmark_json/machine.json | 10 +++++----- tests/benchmark_json/rid_make_res.json | 2 +- tests/test_case/case_utils/record.txt | 2 -- tests/test_case/case_utils/rid_foo.txt | 1 - tests/test_case/case_utils/rid_foo2.txt | 0 5 files changed, 6 insertions(+), 9 deletions(-) delete mode 100644 tests/test_case/case_utils/record.txt delete mode 100644 tests/test_case/case_utils/rid_foo.txt delete mode 100644 tests/test_case/case_utils/rid_foo2.txt diff --git a/tests/benchmark_json/machine.json b/tests/benchmark_json/machine.json index d96ce754..fff929fa 100644 --- a/tests/benchmark_json/machine.json +++ b/tests/benchmark_json/machine.json @@ -37,7 +37,7 @@ }, "resMD": { - "batch":{ + "machine":{ "batch_type": "Slurm", "context_type": "LazyLocalContext", "local_root": "./", @@ -54,16 +54,16 @@ }, "cmpf": { - "batch":{ + "machine":{ "batch_type": "Shell", "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" }, "resources":{ - "queue_name": null, - "number_node": null, - "cpu_per_node": null, + "queue_name": "queue", + "number_node": 0, + "cpu_per_node": 0, "gpu_per_node": 0, "group_size": 1000, "if_cuda_multi_devices": false diff --git a/tests/benchmark_json/rid_make_res.json b/tests/benchmark_json/rid_make_res.json index 31bc5a95..388aa572 100644 --- a/tests/benchmark_json/rid_make_res.json +++ b/tests/benchmark_json/rid_make_res.json @@ -21,7 +21,7 @@ "res_prt_file": "plm.res.out", "res_cmpf_error": false, "init_numb_cluster_upper": 26, - "init_numb_cluster_lower": 1, + "init_numb_cluster_lower": 2, "_comment": "for md without bias", "conf_start": 0, "conf_every": 1, diff --git a/tests/test_case/case_utils/record.txt b/tests/test_case/case_utils/record.txt deleted file mode 100644 index 45608cf9..00000000 --- a/tests/test_case/case_utils/record.txt +++ /dev/null @@ -1,2 +0,0 @@ -0 0 -7 3 diff --git a/tests/test_case/case_utils/rid_foo.txt b/tests/test_case/case_utils/rid_foo.txt deleted file mode 100644 index 56a6051c..00000000 --- a/tests/test_case/case_utils/rid_foo.txt +++ /dev/null @@ -1 +0,0 @@ -1 \ No newline at end of file diff --git a/tests/test_case/case_utils/rid_foo2.txt b/tests/test_case/case_utils/rid_foo2.txt deleted file mode 100644 index e69de29b..00000000 From c5a8652ebd37d42f4f73294632ae319ccf7ac0b6 Mon Sep 17 00:00:00 2001 From: Dead-fisher <1800011721@pku.edu.cn> Date: Fri, 4 Jun 2021 02:25:36 +0800 Subject: [PATCH 64/93] add pbtxt --- tests/convert.py | 21 +++++++++++++++++++++ 1 file changed, 21 insertions(+) create mode 100644 tests/convert.py diff --git a/tests/convert.py b/tests/convert.py new file mode 100644 index 00000000..53c30210 --- /dev/null +++ b/tests/convert.py @@ -0,0 +1,21 @@ +from google.protobuf import text_format +from tensorflow.python.platform import gfile +import tensorflow as tf + +def convert_pb_to_pbtxt(pbfile, pbtxtfile): + with gfile.FastGFile(pbfile, 'rb') as f: + graph_def = tf.compat.v1.GraphDef() + graph_def.ParseFromString(f.read()) + tf.import_graph_def(graph_def, name='') + tf.io.write_graph(graph_def, './', pbtxtfile, as_text=True) + +def convert_pbtxt_to_pb(pbtxtfile, pbfile): + with tf.gfile.FastGFile(pbtxtfile, 'r') as f: + graph_def = tf.compat.v1.GraphDef() + file_content = f.read() + # Merges the human-readable string in `file_content` into `graph_def`. + text_format.Merge(file_content, graph_def) + tf.io.write_graph(graph_def, './', pbfile, as_text=False) + +if __name__ == "__main__": + convert_pb_to_pbtxt("./benchmark_case/000/graph.001.pb", "./benchmark_case/000/graph.001.pbtxt") \ No newline at end of file From 158629c39a4c6a5ce32989e2ca6c747a595c3f5c Mon Sep 17 00:00:00 2001 From: Dead-fisher <1800011721@pku.edu.cn> Date: Fri, 4 Jun 2021 02:32:24 +0800 Subject: [PATCH 65/93] update machine.json --- rid/template/machine.json | 32 ++++++++++++++++---------------- 1 file changed, 16 insertions(+), 16 deletions(-) diff --git a/rid/template/machine.json b/rid/template/machine.json index 43a4ea8b..237301a3 100644 --- a/rid/template/machine.json +++ b/rid/template/machine.json @@ -3,9 +3,9 @@ "enhcMD": { - "batch":{ - "batch_type": "slurm", - "context_type": "lazy_local", + "machine":{ + "batch_type": "Slurm", + "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" }, @@ -20,9 +20,9 @@ }, "post_enhc": { - "batch":{ - "batch_type": "slurm", - "context_type": "lazy_local", + "machine":{ + "batch_type": "Slurm", + "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" }, @@ -37,9 +37,9 @@ }, "resMD": { - "batch":{ - "batch_type": "slurm", - "context_type": "lazy_local", + "machine":{ + "batch_type": "Slurm", + "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" }, @@ -54,9 +54,9 @@ }, "cmpf": { - "batch":{ - "batch_type": "shell", - "context_type": "lazy_local", + "machine":{ + "batch_type": "Shell", + "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" }, @@ -71,9 +71,9 @@ }, "train": { - "batch":{ - "batch_type": "slurm", - "context_type": "lazy_local", + "machine":{ + "batch_type": "Slurm", + "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" }, @@ -86,4 +86,4 @@ "if_cuda_multi_devices": false } } -} \ No newline at end of file +} From 1c7453ca2caa0e72e11a7d43bb0c53f64fb4e924 Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Fri, 4 Jun 2021 02:54:37 +0800 Subject: [PATCH 66/93] add pbtxt --- tests/benchmark_case/000/graph.000.pbtxt | 3377 ++++++++++++++++++++++ tests/benchmark_case/000/graph.001.pbtxt | 3377 ++++++++++++++++++++++ 2 files changed, 6754 insertions(+) create mode 100644 tests/benchmark_case/000/graph.000.pbtxt create mode 100644 tests/benchmark_case/000/graph.001.pbtxt diff --git a/tests/benchmark_case/000/graph.000.pbtxt b/tests/benchmark_case/000/graph.000.pbtxt new file mode 100644 index 00000000..4d06e49c --- /dev/null +++ b/tests/benchmark_case/000/graph.000.pbtxt @@ -0,0 +1,3377 @@ +node { + name: "inputs" + op: "Placeholder" + attr { + key: "dtype" + value { + type: DT_FLOAT + } + } + attr { + key: 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b/tests/benchmark_json/cv.json new file mode 100644 index 00000000..b4870c6e --- /dev/null +++ b/tests/benchmark_json/cv.json @@ -0,0 +1,18 @@ +{ + "_comment": " dihedral angles: phi, psi ", + "dih_angles" : [ [ {"name" : ["C"], "resid_shift" : -1}, + {"name" : ["N"], "resid_shift" : 0}, + {"name" : ["CA"], "resid_shift" : 0}, + {"name" : ["C"], "resid_shift" : 0} ], + [ {"name" : ["N"], "resid_shift" : 0}, + {"name" : ["CA"], "resid_shift" : 0}, + {"name" : ["C"], "resid_shift" : 0}, + {"name" : ["N"], "resid_shift" : 1} ] + ], + "selected_index": [0, 1], + "alpha_idx_fmt": "%03d", + "angle_idx_fmt": "%02d", + "hp_residues": ["ACE", "ALA", "NME"], + "dist_atom": ["N", "CA"], + "dist_excl": 0.1 +} diff --git a/tests/benchmark_json/cv_make_res.json b/tests/benchmark_json/cv_make_res.json new file mode 100644 index 00000000..d6ed0861 --- /dev/null +++ b/tests/benchmark_json/cv_make_res.json @@ -0,0 +1,15 @@ +{ + "_comment": " dihedral angles: phi, psi ", + "dih_angles" : [ [ {"name" : ["C"], "resid_shift" : -1}, + {"name" : ["N"], "resid_shift" : 0}, + {"name" : ["CA"], "resid_shift" : 0}, + {"name" : ["C"], "resid_shift" : 0} ], + [ {"name" : ["N"], "resid_shift" : 0}, + {"name" : ["CA"], "resid_shift" : 0}, + {"name" : ["C"], "resid_shift" : 0}, + {"name" : ["N"], "resid_shift" : 1} ] + ], + "selected_index": [0, 1, 2], + "alpha_idx_fmt": "%03d", + "angle_idx_fmt": "%02d" +} diff --git a/tests/benchmark_json/cv_post_res.json b/tests/benchmark_json/cv_post_res.json new file mode 100644 index 00000000..4737e639 --- /dev/null +++ b/tests/benchmark_json/cv_post_res.json @@ -0,0 +1,15 @@ +{ + "_comment": " dihedral angles: phi, psi ", + "dih_angles" : [ [ {"name" : ["C"], "resid_shift" : -1}, + {"name" : ["N"], "resid_shift" : 0}, + {"name" : ["CA"], "resid_shift" : 0}, + {"name" : ["C"], "resid_shift" : 0} ], + [ {"name" : ["N"], "resid_shift" : 0}, + {"name" : ["CA"], "resid_shift" : 0}, + {"name" : ["C"], "resid_shift" : 0}, + {"name" : ["N"], "resid_shift" : 1} ] + ], + "selected_index": [0, 1], + "alpha_idx_fmt": "%03d", + "angle_idx_fmt": "%02d" +} diff --git a/tests/benchmark_json/machine.json b/tests/benchmark_json/machine.json new file mode 100644 index 00000000..43a4ea8b --- /dev/null +++ b/tests/benchmark_json/machine.json @@ -0,0 +1,89 @@ +{ + "_comment": "system resources", + + + "enhcMD": { + "batch":{ + "batch_type": "slurm", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": "GPU_2080Ti", + "number_node": 1, + "cpu_per_node": 8, + "gpu_per_node": 1, + "group_size": 1, + "if_cuda_multi_devices": false + } + }, + + "post_enhc": { + "batch":{ + "batch_type": "slurm", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": "GPU_2080Ti", + "number_node": 1, + "cpu_per_node": 4, + "gpu_per_node": 0, + "group_size": 1, + "if_cuda_multi_devices": false + } + }, + + "resMD": { + "batch":{ + "batch_type": "slurm", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": "GPU_2080Ti", + "number_node": 1, + "cpu_per_node": 8, + "gpu_per_node": 1, + "group_size": 10, + "if_cuda_multi_devices": false + } + }, + + "cmpf": { + "batch":{ + "batch_type": "shell", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": null, + "number_node": null, + "cpu_per_node": null, + "gpu_per_node": 0, + "group_size": 1000, + "if_cuda_multi_devices": false + } + }, + + "train": { + "batch":{ + "batch_type": "slurm", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": "GPU_2080Ti", + "number_node": 1, + "cpu_per_node": 8, + "gpu_per_node": 1, + "group_size": 1, + "if_cuda_multi_devices": false + } + } +} \ No newline at end of file diff --git a/tests/benchmark_json/rid.json b/tests/benchmark_json/rid.json new file mode 100644 index 00000000..1faefbed --- /dev/null +++ b/tests/benchmark_json/rid.json @@ -0,0 +1,68 @@ +{ + "_comment": "Gromacs settings", + "gmx_prep": "gmx grompp -maxwarn 1", + "gmx_run": "gmx mdrun -ntmpi 1", + "gmx_split_traj": "echo 0 | gmx trjconv -sep -f traj.trr -o confs/conf.gro -vel", + + "_comment": "Simulation settings", + "template_dir": "./template", + "init_graph": [], + "numb_iter": 3, + "bf_traj_stride": 500, + + "_comment": "00.bias", + "numb_walkers": 2, + "bias_trust_lvl_1": 2, + "bias_trust_lvl_2": 3, + "bias_nsteps": 2000, + "bias_frame_freq": 2, + "sel_threshold": 2, + "cluster_threshold": 1.5, + "num_of_cluster_threshhold": 8, + "max_sel": 30, + "bias_dt": 0.002, + "bias_temperature": 320, + "enhc_thread": 8, + + "_comment": "01.res", + "res_nsteps": 25000, + "res_frame_freq": 50, + "res_dt": 0.002, + "res_temperature": 320, + "res_kappa": 500, + "res_traj_stride": 500, + "res_ang_stride": 5, + "res_prt_file": "plm.res.out", + "res_cmpf_error": false, + "init_numb_cluster_upper": 26, + "init_numb_cluster_lower": 16, + "_comment": "for md without bias", + "conf_start": 0, + "conf_every": 1, + "res_thread": 8, + + "_comment": "02.train", + "numb_model": 4, + + "_comment": "training parameters", + "neurons": [ 256, 128, 64, 32 ], + "resnet": true, + "batch_size": 128, + "numb_epoches": 2000, + "starter_lr": 0.0008, + "decay_steps": 120, + "decay_rate": 0.96, + "res_iter": 13, + "res_numb_epoches": 2000, + "res_starter_lr": 0.0008, + "res_olddata_ratio": 7, + "res_decay_steps": 120, + "res_decay_rate": 0.96, + "train_thread": 8, + + "cleanup": false, + + "_comment": "That's all" +} + + diff --git a/tests/benchmark_json/rid_make_res.json b/tests/benchmark_json/rid_make_res.json new file mode 100644 index 00000000..31bc5a95 --- /dev/null +++ b/tests/benchmark_json/rid_make_res.json @@ -0,0 +1,32 @@ +{ + "_comment": "00.bias", + "numb_walkers": 2, + "bias_trust_lvl_1": 2, + "bias_trust_lvl_2": 3, + "bias_nsteps": 2000, + "bias_frame_freq": 2, + "sel_threshold": 2, + "cluster_threshold": 1.5, + "num_of_cluster_threshhold": 2, + "max_sel": 30, + + "_comment": "01.res", + "res_nsteps": 25000, + "res_frame_freq": 50, + "res_dt": 0.002, + "res_temperature": 320, + "res_kappa": 500, + "res_traj_stride": 500, + "res_ang_stride": 5, + "res_prt_file": "plm.res.out", + "res_cmpf_error": false, + "init_numb_cluster_upper": 26, + "init_numb_cluster_lower": 1, + "_comment": "for md without bias", + "conf_start": 0, + "conf_every": 1, + + "_comment": "That's all" +} + + diff --git a/tests/benchmark_json/rid_not_enough.json b/tests/benchmark_json/rid_not_enough.json new file mode 100644 index 00000000..c517ac66 --- /dev/null +++ b/tests/benchmark_json/rid_not_enough.json @@ -0,0 +1,7 @@ +{ + "_comment": "00.bias", + "numb_walkers": 1000, + "_comment": "That's all" +} + + diff --git a/tests/benchmark_json/rid_test_train.json b/tests/benchmark_json/rid_test_train.json new file mode 100644 index 00000000..9ffe50c0 --- /dev/null +++ b/tests/benchmark_json/rid_test_train.json @@ -0,0 +1,42 @@ +{ + + + "_comment": "02.train", + "numb_model": 2, + + "_comment": "training parameters", + "neurons": [ 10, 11, 12, 13 ], + "resnet": true, + "batch_size": 128, + "numb_epoches": 2000, + "starter_lr": 0.0008, + "decay_steps": 120, + "decay_rate": 0.96, + "res_iter": 13, + "res_numb_epoches": 2000, + "res_starter_lr": 0.0008, + "res_olddata_ratio": 7, + "res_decay_steps": 120, + "res_decay_rate": 0.96, + + "_comment": "system resources", + "machine_type": "Slurm", + "queue_name": "GPU_2080Ti", + "cleanup": true, + "enhc_thread": 8, + "res_thread": 8, + "train_thread": 8, + + "train_number_node": 1, + "train_cpu_per_node": 8, + "train_gpu_per_node": 1, + "train_group_size": 1, + + "if_cuda_multi_devices": false, + "export_sources": [ + "PATH=/home/dongdong/gromacs-dp-rid/bin:$PATH" + ], + "_comment": "That's all" +} + + diff --git a/tests/benchmark_mol/conf0.gro b/tests/benchmark_mol/conf0.gro new file mode 100644 index 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00000000..82185b30 --- /dev/null +++ b/tests/benchmark_mol/conf1.gro @@ -0,0 +1,1174 @@ +Protein + 1171 + 1ACE HH31 1 1.449 0.988 0.242 -0.9936 1.6507 1.6958 + 1ACE CH3 2 1.551 1.022 0.260 -0.1354 0.4563 -0.5600 + 1ACE HH32 3 1.594 0.954 0.333 0.0205 0.6856 -0.4382 + 1ACE HH33 4 1.548 1.120 0.307 -1.6125 1.5293 -2.7297 + 1ACE C 5 1.631 1.022 0.134 1.1152 -0.0372 -0.5062 + 1ACE O 6 1.611 0.926 0.047 -0.2428 0.2870 0.2676 + 2ALA N 7 1.726 1.110 0.115 -0.0896 -0.3111 -0.3269 + 2ALA H 8 1.741 1.186 0.179 0.1660 -0.4026 -0.2767 + 2ALA CA 9 1.814 1.118 -0.003 -0.7259 0.0055 -1.0004 + 2ALA HA 10 1.827 1.018 -0.044 1.8642 -0.8781 1.6394 + 2ALA CB 11 1.749 1.215 -0.103 0.1123 1.0505 -0.3134 + 2ALA HB1 12 1.696 1.296 -0.053 -1.1084 0.3080 -0.3724 + 2ALA HB2 13 1.677 1.155 -0.158 0.0740 -0.5057 1.3435 + 2ALA HB3 14 1.814 1.252 -0.182 -0.4691 2.2067 -0.2785 + 2ALA C 15 1.967 1.153 0.025 -0.4707 -0.4459 -0.9074 + 2ALA O 16 1.996 1.216 0.128 0.2190 0.1673 0.3551 + 3NME N 17 2.054 1.099 -0.055 0.2170 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00000000..7ea040aa --- /dev/null +++ b/tests/benchmark_mol/conf2.gro @@ -0,0 +1,1174 @@ +Protein t= 0.40000 step= 200 + 1171 + 1ACE HH31 1 1.582 1.099 0.372 -0.1138 -2.0523 0.8736 + 1ACE CH3 2 1.548 1.063 0.275 -0.1632 0.4568 -0.1243 + 1ACE HH32 3 1.502 1.141 0.215 0.4398 -0.3501 -1.6988 + 1ACE HH33 4 1.478 0.983 0.302 2.5012 -2.5087 -1.3459 + 1ACE C 5 1.659 1.001 0.192 0.2671 0.4160 0.4745 + 1ACE O 6 1.736 0.913 0.231 -0.2330 -0.1760 0.1512 + 2ALA N 7 1.668 1.048 0.068 0.1268 0.0346 0.3175 + 2ALA H 8 1.598 1.116 0.041 -1.1533 -1.1718 0.4576 + 2ALA CA 9 1.761 1.011 2.248 0.1018 0.1406 0.2580 + 2ALA HA 10 1.808 0.918 2.279 -0.8219 -0.9221 -1.3851 + 2ALA CB 11 1.690 0.981 2.116 0.2646 0.4512 0.1003 + 2ALA HB1 12 1.626 1.059 2.073 0.1101 -1.9118 -4.6151 + 2ALA HB2 13 1.632 0.889 2.118 0.4321 0.3572 0.7228 + 2ALA HB3 14 1.770 0.966 2.043 0.7465 -1.3544 0.9461 + 2ALA C 15 1.870 1.116 2.238 0.2682 0.0258 0.8614 + 2ALA O 16 1.973 1.090 2.177 -0.1355 0.4699 -0.0157 + 3NME N 17 1.852 1.244 2.274 0.2938 0.3144 -0.1184 + 3NME H 18 1.777 1.260 0.055 0.7501 2.2662 -0.0194 + 3NME CH3 19 1.942 1.355 2.253 0.1651 0.3439 -0.5191 + 3NME HH31 20 1.916 1.405 2.160 0.0396 0.3694 -0.4715 + 3NME HH32 21 1.911 1.426 0.045 -2.7236 -0.1828 -1.0763 + 3NME HH33 22 2.046 1.324 2.264 -0.0358 0.2622 1.6265 + 4SOL OW 23 1.231 0.201 1.766 -0.1369 0.3421 0.1235 + 4SOL HW1 24 1.181 0.123 1.742 0.1704 0.2248 -0.1385 + 4SOL HW2 25 1.183 0.238 1.840 -1.0035 0.6171 -0.5605 + 5SOL OW 26 1.628 2.275 1.991 0.2577 -0.1063 -0.7595 + 5SOL HW1 27 1.662 0.032 1.912 2.8517 3.1473 1.7783 + 5SOL HW2 28 1.698 2.216 2.019 -0.2546 -0.5472 -0.3716 + 6SOL OW 29 0.703 1.063 1.767 -0.5573 0.0368 -0.2702 + 6SOL HW1 30 0.641 1.062 1.840 0.7464 1.2450 0.9099 + 6SOL HW2 31 0.681 0.985 1.716 -2.5705 0.0506 0.4882 + 7SOL OW 32 2.051 2.033 2.009 -0.1938 0.3205 0.4139 + 7SOL HW1 33 1.986 2.072 1.950 -1.5977 -0.0076 1.6783 + 7SOL HW2 34 2.072 2.103 2.071 -0.2720 0.0613 0.7370 + 8SOL OW 35 1.914 2.102 0.409 0.2905 0.1867 0.1755 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0.577 2.078 2.048 0.6336 -0.2332 0.9587 + 376SOL HW2 1141 0.509 2.091 2.182 -0.0975 -1.5713 0.7380 + 377SOL OW 1142 1.590 1.012 1.151 -0.5151 0.3604 -0.0811 + 377SOL HW1 1143 1.617 1.044 1.237 1.3034 1.2206 -0.9086 + 377SOL HW2 1144 1.528 1.077 1.119 0.1407 0.9939 -0.1065 + 378SOL OW 1145 0.602 2.083 0.535 0.0414 0.2898 -0.0599 + 378SOL HW1 1146 0.657 2.005 0.535 -0.0443 0.2199 -0.8099 + 378SOL HW2 1147 0.524 2.058 0.585 -0.6689 -0.6253 -1.5237 + 379SOL OW 1148 1.894 0.437 1.982 0.1501 0.6164 -0.0777 + 379SOL HW1 1149 1.909 0.466 1.892 1.2164 -0.4379 -0.2726 + 379SOL HW2 1150 1.805 0.464 2.002 -0.6016 -0.3246 -1.9353 + 380SOL OW 1151 1.778 2.082 0.136 0.8117 0.4014 -0.8633 + 380SOL HW1 1152 1.832 2.029 0.077 0.6049 -2.0617 0.9703 + 380SOL HW2 1153 1.689 2.049 0.124 0.5219 0.9498 -0.3041 + 381SOL OW 1154 1.036 2.280 0.152 -0.1040 0.4860 -0.1069 + 381SOL HW1 1155 1.091 2.221 0.100 -1.1085 -0.6315 0.0518 + 381SOL HW2 1156 1.083 0.002 0.236 0.0491 -0.0753 -0.1376 + 382SOL OW 1157 0.277 1.289 1.665 0.5130 -0.3369 -0.6579 + 382SOL HW1 1158 0.334 1.358 1.632 0.7860 -0.5647 -0.6657 + 382SOL HW2 1159 0.197 1.334 1.690 0.7248 -0.0027 -0.5775 + 383SOL OW 1160 0.297 0.303 1.153 0.8840 0.5071 -0.4853 + 383SOL HW1 1161 0.257 0.340 1.232 0.5640 1.0710 -0.9099 + 383SOL HW2 1162 0.259 0.215 1.146 2.1133 -0.2007 0.8775 + 384SOL OW 1163 1.071 0.313 1.951 0.5166 0.2253 -0.0379 + 384SOL HW1 1164 1.120 0.391 1.974 0.0213 0.6214 -0.2898 + 384SOL HW2 1165 1.071 0.259 2.030 0.4316 0.7088 0.2899 + 385SOL OW 1166 0.867 0.523 0.229 -0.4837 -0.0553 0.1709 + 385SOL HW1 1167 0.840 0.442 0.185 -0.2595 1.1397 -2.3987 + 385SOL HW2 1168 0.791 0.550 0.280 -0.9077 -1.3550 0.2483 + 386SOL OW 1169 1.021 1.932 1.243 -0.0855 0.2224 0.1706 + 386SOL HW1 1170 1.061 1.997 1.302 0.4977 0.4039 -0.4058 + 386SOL HW2 1171 1.072 1.852 1.258 -1.7050 -0.5471 1.9185 + 2.28506 2.28506 2.28506 diff --git a/tests/benchmark_mol/conf3.gro b/tests/benchmark_mol/conf3.gro new file mode 100644 index 00000000..445ec094 --- /dev/null +++ b/tests/benchmark_mol/conf3.gro @@ -0,0 +1,1174 @@ +Protein t= 0.45000 step= 225 + 1171 + 1ACE HH31 1 1.579 1.048 0.390 -0.3912 -0.3897 0.1443 + 1ACE CH3 2 1.539 1.048 0.288 -0.2205 -0.6369 0.0764 + 1ACE HH32 3 1.518 1.149 0.252 1.4627 -0.7189 -1.2297 + 1ACE HH33 4 1.454 0.980 0.293 -0.5142 -0.5812 -2.8379 + 1ACE C 5 1.653 1.004 0.197 0.7384 0.7672 0.5649 + 1ACE O 6 1.738 0.923 0.234 -0.0401 -0.2655 0.1456 + 2ALA N 7 1.670 1.061 0.078 -0.3446 0.4746 0.2601 + 2ALA H 8 1.606 1.135 0.050 0.2920 0.8634 -0.2080 + 2ALA CA 9 1.772 1.023 2.270 -0.2834 0.2549 0.4142 + 2ALA HA 10 1.822 0.933 0.020 0.3499 0.5709 0.3317 + 2ALA CB 11 1.705 0.983 2.139 -0.0342 -0.5543 0.5263 + 2ALA HB1 12 1.686 1.074 2.082 1.1835 0.2663 1.3941 + 2ALA HB2 13 1.604 0.943 2.148 -0.6519 0.5332 -1.1327 + 2ALA HB3 14 1.763 0.925 2.067 0.1785 1.3689 -0.9143 + 2ALA C 15 1.881 1.127 2.251 -0.0018 -0.0154 0.5305 + 2ALA O 16 1.985 1.101 2.191 0.0953 0.1171 0.6384 + 3NME N 17 1.858 1.256 2.273 0.3253 0.1551 -0.0899 + 3NME H 18 1.782 1.281 0.048 -1.4476 0.4463 -2.2519 + 3NME CH3 19 1.941 1.373 2.249 -0.0166 0.4731 0.2477 + 3NME HH31 20 1.963 1.381 2.143 -0.1647 -0.9680 0.0844 + 3NME HH32 21 1.893 1.466 -0.007 -0.8196 0.3568 -0.5790 + 3NME HH33 22 2.031 1.348 0.018 -0.0223 0.8394 0.4182 + 4SOL OW 23 1.240 0.206 1.757 0.1982 -0.0516 -0.5226 + 4SOL HW1 24 1.180 0.133 1.741 -0.3876 0.3045 0.0220 + 4SOL HW2 25 1.193 0.263 1.817 1.5424 -0.3761 0.9003 + 5SOL OW 26 1.648 2.274 1.968 0.3975 -0.2172 -0.1358 + 5SOL HW1 27 1.716 0.025 2.024 0.9688 -1.6037 0.1699 + 5SOL HW2 28 1.696 2.217 1.908 -0.0778 1.9537 -2.7978 + 6SOL OW 29 0.677 1.093 1.755 -0.3235 0.9757 -0.7612 + 6SOL HW1 30 0.637 1.078 1.842 1.1015 4.0735 0.5605 + 6SOL HW2 31 0.662 1.011 1.708 -1.4582 -0.7370 2.2913 + 7SOL OW 32 2.043 2.046 2.021 0.3670 -0.1338 -0.4370 + 7SOL HW1 33 1.981 2.079 1.956 -1.3097 -0.2784 1.0091 + 7SOL HW2 34 2.056 2.119 2.082 0.7412 -0.4630 -0.1123 + 8SOL OW 35 1.922 2.120 0.410 -0.0956 0.5822 0.2219 + 8SOL HW1 36 1.847 2.084 0.458 -0.4988 -0.1368 -0.9098 + 8SOL HW2 37 1.883 2.181 0.347 0.3901 1.1488 0.4522 + 9SOL OW 38 1.436 0.706 0.569 -0.2269 0.0859 -0.1256 + 9SOL HW1 39 1.477 0.622 0.590 0.1186 0.3104 0.1086 + 9SOL HW2 40 1.510 0.766 0.557 -0.4833 0.5210 0.4233 + 10SOL OW 41 0.767 0.489 0.782 -0.1328 0.5036 -0.0485 + 10SOL HW1 42 0.849 0.461 0.743 -0.1898 1.6793 -1.0695 + 10SOL HW2 43 0.746 0.572 0.739 -1.6938 0.3951 0.4151 + 11SOL OW 44 0.918 0.701 0.968 0.3368 -0.1802 0.6929 + 11SOL HW1 45 0.847 0.654 1.011 -0.5354 -0.9771 -1.4632 + 11SOL HW2 46 0.893 0.793 0.975 0.0276 -0.3227 1.5154 + 12SOL OW 47 1.172 0.336 0.028 0.4659 -0.4166 0.0403 + 12SOL HW1 48 1.199 0.354 2.225 2.7765 0.2303 0.8025 + 12SOL HW2 49 1.137 0.420 0.059 -1.9695 -1.0634 -0.7071 + 13SOL OW 50 0.260 0.734 2.082 -0.1134 -0.1339 -0.1222 + 13SOL HW1 51 0.255 0.817 2.129 2.2031 0.5399 -0.9262 + 13SOL HW2 52 0.337 0.691 2.118 0.6242 -0.4403 -1.9380 + 14SOL OW 53 0.728 1.811 0.561 -0.7492 -0.1085 0.0719 + 14SOL HW1 54 0.643 1.768 0.560 -0.1320 -1.3493 0.1844 + 14SOL HW2 55 0.775 1.775 0.486 0.5648 -1.2849 1.4080 + 15SOL OW 56 1.652 1.765 0.413 -0.8298 0.1282 0.0591 + 15SOL HW1 57 1.613 1.830 0.471 0.3853 1.1665 -0.2491 + 15SOL HW2 58 1.741 1.754 0.447 -0.2948 0.3212 -1.2462 + 16SOL OW 59 1.672 1.644 2.241 -0.0586 0.2567 0.1477 + 16SOL HW1 60 1.757 1.679 2.270 -0.2416 0.0267 0.9798 + 16SOL HW2 61 1.613 1.660 0.028 -0.8751 0.8687 -0.6100 + 17SOL OW 62 1.805 0.280 0.024 0.5121 -0.2802 0.3084 + 17SOL HW1 63 1.867 0.243 2.250 1.6277 0.4632 0.9585 + 17SOL HW2 64 1.775 0.206 0.077 0.8439 -0.6404 -0.0108 + 18SOL OW 65 0.244 1.520 0.215 0.4339 -0.1339 -0.4571 + 18SOL HW1 66 0.255 1.426 0.221 0.8847 0.0166 1.9265 + 18SOL HW2 67 0.268 1.541 0.125 -0.6258 -2.3745 -1.3304 + 19SOL OW 68 1.560 0.384 0.015 -0.0080 0.3458 -0.6858 + 19SOL HW1 69 1.544 0.344 0.100 0.0294 2.5155 0.4182 + 19SOL HW2 70 1.651 0.364 2.283 0.2156 0.4867 0.1771 + 20SOL OW 71 2.140 0.805 1.005 -0.1701 -0.4353 0.0480 + 20SOL HW1 72 2.172 0.716 1.018 2.3163 0.5658 1.5597 + 20SOL HW2 73 2.075 0.817 1.074 -1.1734 -1.3206 -0.7143 + 21SOL OW 74 1.518 0.254 0.977 0.6317 -0.3346 0.0540 + 21SOL HW1 75 1.554 0.305 0.905 0.7055 -1.1538 -0.5116 + 21SOL HW2 76 1.595 0.219 1.023 0.6285 -2.0909 -1.1586 + 22SOL OW 77 1.991 0.508 1.716 0.2561 -0.2621 -0.0152 + 22SOL HW1 78 2.046 0.585 1.702 -0.1429 -0.4037 -3.1171 + 22SOL HW2 79 2.047 0.434 1.696 -0.1691 -0.5920 -0.0018 + 23SOL OW 80 0.595 1.535 0.376 -0.2907 0.6293 0.0884 + 23SOL HW1 81 0.578 1.459 0.320 -1.2784 0.4174 0.6525 + 23SOL HW2 82 0.525 1.532 0.441 0.5704 1.1341 1.0537 + 24SOL OW 83 1.123 0.106 2.149 -0.0126 -0.3130 -0.2040 + 24SOL HW1 84 1.204 0.056 2.157 1.7136 2.0439 -1.5794 + 24SOL HW2 85 1.122 0.163 2.226 0.3017 0.5126 -0.7987 + 25SOL OW 86 0.934 1.148 0.705 0.2064 0.1952 0.1992 + 25SOL HW1 87 0.891 1.194 0.633 0.1708 0.6318 0.4968 + 25SOL HW2 88 0.912 1.056 0.692 1.4269 0.0568 -1.2173 + 26SOL OW 89 0.678 2.205 1.910 0.1432 0.7267 0.1150 + 26SOL HW1 90 0.623 2.278 1.938 -0.0025 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0.950 1.747 0.218 -0.2218 -0.5807 0.3788 + 365SOL OW 1106 0.356 0.366 0.638 -0.4694 -0.1859 0.2752 + 365SOL HW1 1107 0.359 0.433 0.706 1.0744 1.0997 -0.9877 + 365SOL HW2 1108 0.404 0.292 0.675 2.4478 1.3462 -0.1912 + 366SOL OW 1109 0.367 0.805 0.099 0.3248 -0.7115 -0.7135 + 366SOL HW1 1110 0.416 0.850 0.168 1.3381 -0.4374 -1.5839 + 366SOL HW2 1111 0.420 0.728 0.078 -0.5199 -1.3791 -0.4505 + 367SOL OW 1112 0.276 1.891 2.131 0.1842 -0.6722 -0.1441 + 367SOL HW1 1113 0.363 1.929 2.115 0.5356 -1.1676 0.5189 + 367SOL HW2 1114 0.295 1.807 2.173 -0.6056 -1.1367 -0.7025 + 368SOL OW 1115 0.862 2.091 1.072 -0.3350 0.6702 0.2879 + 368SOL HW1 1116 0.890 2.038 1.146 -1.5628 0.3650 0.5532 + 368SOL HW2 1117 0.913 2.172 1.080 0.0288 0.3701 1.0817 + 369SOL OW 1118 1.839 1.042 1.818 0.0536 -0.1252 -0.1546 + 369SOL HW1 1119 1.918 1.076 1.860 -0.6253 -0.4304 1.4267 + 369SOL HW2 1120 1.840 0.949 1.837 -0.7081 -0.1245 -0.0825 + 370SOL OW 1121 1.046 1.482 0.095 0.6515 0.0018 -0.1855 + 370SOL HW1 1122 1.129 1.527 0.083 0.8939 -0.7407 -1.5498 + 370SOL HW2 1123 1.062 1.423 0.169 0.4120 1.8676 1.4261 + 371SOL OW 1124 1.858 0.845 1.111 -0.6367 0.0568 0.1970 + 371SOL HW1 1125 1.809 0.927 1.103 1.0195 1.2559 1.6284 + 371SOL HW2 1126 1.859 0.809 1.023 -3.4870 0.2756 -0.0311 + 372SOL OW 1127 0.688 0.130 2.260 -0.2139 -0.5752 -0.0344 + 372SOL HW1 1128 0.646 0.124 0.058 0.6740 -1.4039 0.3685 + 372SOL HW2 1129 0.652 0.209 2.221 -1.0154 -0.4615 0.8967 + 373SOL OW 1130 1.386 0.860 1.404 1.1333 -0.2406 -0.5527 + 373SOL HW1 1131 1.306 0.857 1.351 2.0369 0.7386 -2.0517 + 373SOL HW2 1132 1.367 0.927 1.470 0.6304 -0.1596 -0.7666 + 374SOL OW 1133 0.500 0.589 0.046 0.2140 -0.5115 -0.0892 + 374SOL HW1 1134 0.546 0.581 2.250 2.3734 -1.5309 1.1024 + 374SOL HW2 1135 0.496 0.499 0.080 -0.0715 -0.0439 1.1820 + 375SOL OW 1136 1.526 1.345 0.754 -0.2230 0.1772 0.5837 + 375SOL HW1 1137 1.620 1.332 0.740 0.2365 1.7469 1.9421 + 375SOL HW2 1138 1.519 1.435 0.787 -2.4144 0.8516 -1.4339 + 376SOL OW 1139 0.523 2.020 2.101 0.4524 -0.6796 -0.0478 + 376SOL HW1 1140 0.581 2.063 2.038 0.1388 -1.3540 -0.8061 + 376SOL HW2 1141 0.551 2.054 2.186 0.7235 0.4325 -0.5625 + 377SOL OW 1142 1.580 1.034 1.153 0.1887 0.2531 0.1292 + 377SOL HW1 1143 1.581 1.059 1.245 -1.6399 -1.1197 0.6061 + 377SOL HW2 1144 1.535 1.106 1.109 -0.2387 0.2694 0.5767 + 378SOL OW 1145 0.606 2.086 0.541 0.1896 -0.2401 0.5917 + 378SOL HW1 1146 0.660 2.010 0.522 -0.4400 -0.5735 0.0910 + 378SOL HW2 1147 0.572 2.072 0.629 -0.1058 -0.6553 0.4139 + 379SOL OW 1148 1.913 0.446 1.972 0.2997 -0.4839 -0.0858 + 379SOL HW1 1149 1.921 0.455 1.877 0.6692 1.6152 0.1049 + 379SOL HW2 1150 1.831 0.490 1.993 1.2825 0.9900 0.7751 + 380SOL OW 1151 1.809 2.106 0.104 0.4240 0.4881 -0.9052 + 380SOL HW1 1152 1.852 2.049 0.040 0.2303 -1.3216 0.4836 + 380SOL HW2 1153 1.733 2.054 0.134 1.7268 0.2467 2.3837 + 381SOL OW 1154 1.036 0.003 0.146 0.2430 -0.0906 0.0190 + 381SOL HW1 1155 1.080 2.226 0.091 -0.7215 -0.3010 -0.5468 + 381SOL HW2 1156 1.070 -0.012 0.234 0.2949 -1.1406 -0.1723 + 382SOL OW 1157 0.289 1.295 1.641 0.0402 0.3474 -0.2281 + 382SOL HW1 1158 0.371 1.344 1.633 -1.0300 2.3369 0.2142 + 382SOL HW2 1159 0.221 1.362 1.636 -1.5260 -1.1070 0.6329 + 383SOL OW 1160 0.330 0.304 1.165 0.4833 -0.4796 0.8093 + 383SOL HW1 1161 0.289 0.329 1.248 -1.4320 -1.9091 0.3652 + 383SOL HW2 1162 0.288 0.221 1.142 0.3305 0.2865 -2.0044 + 384SOL OW 1163 1.091 0.330 1.964 0.2804 0.3073 0.2928 + 384SOL HW1 1164 1.108 0.419 1.994 -0.3037 0.6422 -0.3548 + 384SOL HW2 1165 1.128 0.275 2.033 0.3356 1.0461 0.8738 + 385SOL OW 1166 0.872 0.507 0.204 0.5040 -0.0870 -0.7486 + 385SOL HW1 1167 0.820 0.433 0.174 0.8583 -0.3675 -0.6797 + 385SOL HW2 1168 0.810 0.563 0.250 0.2732 -0.4469 -0.6191 + 386SOL OW 1169 1.017 1.949 1.268 -0.5741 0.3678 0.1628 + 386SOL HW1 1170 1.109 1.964 1.249 -0.2101 0.9417 2.1282 + 386SOL HW2 1171 1.013 1.860 1.302 -0.5269 0.7509 1.2048 + 2.28733 2.28733 2.28733 diff --git a/tests/benchmark_mol/grompp.mdp b/tests/benchmark_mol/grompp.mdp new file mode 100644 index 00000000..4236a439 --- /dev/null +++ b/tests/benchmark_mol/grompp.mdp @@ -0,0 +1,171 @@ +; +; File 'mdout.mdp' was generated +; By user: wanghan (1000) +; On host: han-x1 +; At date: Fri Sep 29 10:01:07 2017 +; +; Preprocessor information: use cpp syntax. +; e.g.: -I/home/joe/doe -I/home/mary/roe +include = +; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive) +define = + +; RUN CONTROL PARAMETERS +integrator = md +; Start time and timestep in ps +tinit = 0 +dt = 0.002 +nsteps = 50000 +; For exact run continuation or redoing part of a run +init-step = 0 +; mode for center of mass motion removal +comm-mode = Linear +; number of steps for center of mass motion removal +nstcomm = 1000 +; group(s) for center of mass motion removal +comm-grps = + +; OUTPUT CONTROL OPTIONS +; Output frequency for coords (x), velocities (v) and forces (f) +nstxout = 0 +nstvout = 0 +nstfout = 0 +; Output frequency for energies to log file and energy file +nstlog = 0 +nstcalcenergy = 1000 +nstenergy = 1000 +; Output frequency and precision for .xtc file +nstxtcout = 1000 +xtc-precision = 1000 +; This selects the subset of atoms for the .xtc file. You can +; select multiple groups. By default all atoms will be written. +xtc-grps = non-Water +; Selection of energy groups +energygrps = + +; NEIGHBORSEARCHING PARAMETERS +; cut-off scheme (group: using charge groups, Verlet: particle based cut-offs) +cutoff-scheme = Verlet +; nblist update frequency +nstlist = 10 +; ns algorithm (simple or grid) +ns-type = Grid +; Periodic boundary conditions: xyz, no, xy +pbc = xyz +periodic-molecules = no +; Allowed energy drift due to the Verlet buffer in kJ/mol/ps per atom, +; a value of -1 means: use rlist +verlet-buffer-drift = -1 +; nblist cut-off +rlist = 1 + +; OPTIONS FOR ELECTROSTATICS AND VDW +; Method for doing electrostatics +coulombtype = pme +rcoulomb = 0.9 +; Relative dielectric constant for the medium and the reaction field +epsilon-r = 1 +epsilon-rf = 80 +; Method for doing Van der Waals +vdw-type = Cut-off +vdw-modifier = Potential-shift-Verlet +; cut-off lengths +rvdw = 0.9 +; Apply long range dispersion corrections for Energy and Pressure +DispCorr = EnerPres +; Extension of the potential lookup tables beyond the cut-off +table-extension = 1 +; Separate tables between energy group pairs +energygrp-table = +; Spacing for the PME/PPPM FFT grid +fourierspacing = 0.12 +; FFT grid size, when a value is 0 fourierspacing will be used +fourier-nx = 0 +fourier-ny = 0 +fourier-nz = 0 +; EWALD/PME/PPPM parameters +pme-order = 4 +ewald-rtol = 1e-05 +ewald-geometry = 3d +epsilon-surface = 0 +optimize-fft = no + +; OPTIONS FOR WEAK COUPLING ALGORITHMS +; Temperature coupling +tcoupl = v-rescale +; Groups to couple separately +tc-grps = water non-water +; Time constant (ps) and reference temperature (K) +tau-t = 0.2 0.2 +ref-t = 300 300 +; pressure coupling +pcoupl = parrinello-rahman +pcoupltype = Isotropic +; Time constant (ps), compressibility (1/bar) and reference P (bar) +tau-p = 1.5 +compressibility = 4.5e-5 +ref-p = 1.0 +; Scaling of reference coordinates, No, All or COM +refcoord-scaling = No + +; GENERATE VELOCITIES FOR STARTUP RUN +gen-vel = no +gen-temp = 300 +gen-seed = 173529 + +; OPTIONS FOR BONDS +constraints = h-bonds +; Type of constraint algorithm +constraint-algorithm = Lincs +; Do not constrain the start configuration +continuation = no +; Use successive overrelaxation to reduce the number of shake iterations +Shake-SOR = no +; Relative tolerance of shake +shake-tol = 0.0001 +; Highest order in the expansion of the constraint coupling matrix +lincs-order = 4 +; Number of iterations in the final step of LINCS. 1 is fine for +; normal simulations, but use 2 to conserve energy in NVE runs. +; For energy minimization with constraints it should be 4 to 8. +lincs-iter = 1 +; Lincs will write a warning to the stderr if in one step a bond +; rotates over more degrees than +lincs-warnangle = 30 +; Convert harmonic bonds to morse potentials +morse = no + +; ENERGY GROUP EXCLUSIONS +; Pairs of energy groups for which all non-bonded interactions are excluded +energygrp-excl = + +; WALLS +; Number of walls, type, atom types, densities and box-z scale factor for Ewald +nwall = 0 +wall-type = 9-3 +wall-r-linpot = -1 +wall-atomtype = +wall-density = +wall-ewald-zfac = 3 + +; COM PULLING +; Pull type: no, umbrella, constraint or constant-force +pull = no + +; ENFORCED ROTATION +; Enforced rotation: No or Yes +rotation = no + +; User defined thingies +user1-grps = +user2-grps = +userint1 = 0 +userint2 = 0 +userint3 = 0 +userint4 = 0 +userreal1 = 0 +userreal2 = 0 +userreal3 = 0 + +; VARIOUS PREPROCESSING OPTIONS +userreal4 = 0 diff --git a/tests/benchmark_mol/topol.top b/tests/benchmark_mol/topol.top new file mode 100644 index 00000000..a3d81930 --- /dev/null +++ b/tests/benchmark_mol/topol.top @@ -0,0 +1,238 @@ +; +; File 'topol.top' was generated +; By user: unknown (1000) +; On host: han-x1 +; At date: Sun Dec 31 23:31:31 2017 + +; +; This is a standalone topology file +; +; Created by: +; :-) GROMACS - gmx pdb2gmx, VERSION 5.1.4 (-: +; +; Executable: /home/wanghan/local/gromacs/5.1.4-plumed-fe/bin/gmx +; Data prefix: /home/wanghan/local/gromacs/5.1.4-plumed-fe +; Command line: +; gmx pdb2gmx -f mol.pdb -ff amber99sb -water tip3p +; Force field was read from the standard GROMACS share directory. +; + +; Include forcefield parameters +#include "amber99sb.ff/forcefield.itp" + +[ moleculetype ] +; Name nrexcl +Protein 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 ACE rtp ACE q 0.0 + 1 HC 1 ACE HH31 1 0.1123 1.008 ; qtot 0.1123 + 2 CT 1 ACE CH3 2 -0.3662 12.01 ; qtot -0.2539 + 3 HC 1 ACE HH32 3 0.1123 1.008 ; qtot -0.1416 + 4 HC 1 ACE HH33 4 0.1123 1.008 ; qtot -0.0293 + 5 C 1 ACE C 5 0.5972 12.01 ; qtot 0.5679 + 6 O 1 ACE O 6 -0.5679 16 ; qtot 0 +; residue 2 ALA rtp ALA q 0.0 + 7 N 2 ALA N 7 -0.4157 14.01 ; qtot -0.4157 + 8 H 2 ALA H 8 0.2719 1.008 ; qtot -0.1438 + 9 CT 2 ALA CA 9 0.0337 12.01 ; qtot -0.1101 + 10 H1 2 ALA HA 10 0.0823 1.008 ; qtot -0.0278 + 11 CT 2 ALA CB 11 -0.1825 12.01 ; qtot -0.2103 + 12 HC 2 ALA HB1 12 0.0603 1.008 ; qtot -0.15 + 13 HC 2 ALA HB2 13 0.0603 1.008 ; qtot -0.0897 + 14 HC 2 ALA HB3 14 0.0603 1.008 ; qtot -0.0294 + 15 C 2 ALA C 15 0.5973 12.01 ; qtot 0.5679 + 16 O 2 ALA O 16 -0.5679 16 ; qtot 0 +; residue 3 NME rtp NME q 0.0 + 17 N 3 NME N 17 -0.4157 14.01 ; qtot -0.4157 + 18 H 3 NME H 18 0.2719 1.008 ; qtot -0.1438 + 19 CT 3 NME CH3 19 -0.149 12.01 ; qtot -0.2928 + 20 H1 3 NME HH31 20 0.0976 1.008 ; qtot -0.1952 + 21 H1 3 NME HH32 21 0.0976 1.008 ; qtot -0.0976 + 22 H1 3 NME HH33 22 0.0976 1.008 ; qtot 0 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 1 + 2 3 1 + 2 4 1 + 2 5 1 + 5 6 1 + 5 7 1 + 7 8 1 + 7 9 1 + 9 10 1 + 9 11 1 + 9 15 1 + 11 12 1 + 11 13 1 + 11 14 1 + 15 16 1 + 15 17 1 + 17 18 1 + 17 19 1 + 19 20 1 + 19 21 1 + 19 22 1 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 6 1 + 1 7 1 + 2 8 1 + 2 9 1 + 3 6 1 + 3 7 1 + 4 6 1 + 4 7 1 + 5 10 1 + 5 11 1 + 5 15 1 + 6 8 1 + 6 9 1 + 7 12 1 + 7 13 1 + 7 14 1 + 7 16 1 + 7 17 1 + 8 10 1 + 8 11 1 + 8 15 1 + 9 18 1 + 9 19 1 + 10 12 1 + 10 13 1 + 10 14 1 + 10 16 1 + 10 17 1 + 11 16 1 + 11 17 1 + 12 15 1 + 13 15 1 + 14 15 1 + 15 20 1 + 15 21 1 + 15 22 1 + 16 18 1 + 16 19 1 + 18 20 1 + 18 21 1 + 18 22 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 2 3 1 + 1 2 4 1 + 1 2 5 1 + 3 2 4 1 + 3 2 5 1 + 4 2 5 1 + 2 5 6 1 + 2 5 7 1 + 6 5 7 1 + 5 7 8 1 + 5 7 9 1 + 8 7 9 1 + 7 9 10 1 + 7 9 11 1 + 7 9 15 1 + 10 9 11 1 + 10 9 15 1 + 11 9 15 1 + 9 11 12 1 + 9 11 13 1 + 9 11 14 1 + 12 11 13 1 + 12 11 14 1 + 13 11 14 1 + 9 15 16 1 + 9 15 17 1 + 16 15 17 1 + 15 17 18 1 + 15 17 19 1 + 18 17 19 1 + 17 19 20 1 + 17 19 21 1 + 17 19 22 1 + 20 19 21 1 + 20 19 22 1 + 21 19 22 1 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 1 2 5 6 9 + 1 2 5 7 9 + 3 2 5 6 9 + 3 2 5 7 9 + 4 2 5 6 9 + 4 2 5 7 9 + 2 5 7 8 9 + 2 5 7 9 9 + 6 5 7 8 9 + 6 5 7 9 9 + 5 7 9 10 9 + 5 7 9 11 9 + 5 7 9 15 9 + 8 7 9 10 9 + 8 7 9 11 9 + 8 7 9 15 9 + 7 9 11 12 9 + 7 9 11 13 9 + 7 9 11 14 9 + 10 9 11 12 9 + 10 9 11 13 9 + 10 9 11 14 9 + 15 9 11 12 9 + 15 9 11 13 9 + 15 9 11 14 9 + 7 9 15 16 9 + 7 9 15 17 9 + 10 9 15 16 9 + 10 9 15 17 9 + 11 9 15 16 9 + 11 9 15 17 9 + 9 15 17 18 9 + 9 15 17 19 9 + 16 15 17 18 9 + 16 15 17 19 9 + 15 17 19 20 9 + 15 17 19 21 9 + 15 17 19 22 9 + 18 17 19 20 9 + 18 17 19 21 9 + 18 17 19 22 9 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 2 7 5 6 4 + 5 9 7 8 4 + 9 17 15 16 4 + 15 19 17 18 4 + +; Include Position restraint file +#ifdef POSRES +#include "posre.itp" +#endif + +; Include water topology +#include "amber99sb.ff/tip3p.itp" + +#ifdef POSRES_WATER +; Position restraint for each water oxygen +[ position_restraints ] +; i funct fcx fcy fcz + 1 1 1000 1000 1000 +#endif + +; Include topology for ions +#include "amber99sb.ff/ions.itp" + +[ system ] +; Name +Protein + +[ molecules ] +; Compound #mols +Protein 1 +SOL 383 diff --git a/tests/context.py b/tests/context.py new file mode 100644 index 00000000..479a82e9 --- /dev/null +++ b/tests/context.py @@ -0,0 +1,3 @@ +import sys,os +sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), '..'))) +import rid \ No newline at end of file diff --git a/tests/test_cal_cv.py b/tests/test_cal_cv.py new file mode 100644 index 00000000..934a6a23 --- /dev/null +++ b/tests/test_cal_cv.py @@ -0,0 +1,25 @@ +from context import rid +import unittest +from rid.lib.cal_cv_dim import cal_cv_dim + + +class TestCalCv(unittest.TestCase): + def setUp(self): + self.json = "benchmark_json/rid.json" + self.cv_file = "benchmark_json/cv_make_res.json" + self.cv_file_2 = "benchmark_json/cv.json" + self.mol_path = "benchmark_mol" + pass + + + def test_cal_cv(self): + dim_list = cal_cv_dim(self.mol_path + "/conf0.gro", self.cv_file) + self.assertTrue(dim_list[0] == 2) + self.assertTrue(dim_list[1] == 0) + dim_list = cal_cv_dim(self.mol_path + "/conf0.gro", self.cv_file_2) + self.assertTrue(dim_list[0] == 2) + self.assertTrue(dim_list[1] == 1) + + +if __name__ == "__main__": + unittest.main() \ No newline at end of file diff --git a/tests/test_case/case_utils/machine.json b/tests/test_case/case_utils/machine.json new file mode 100644 index 00000000..d306b9de --- /dev/null +++ b/tests/test_case/case_utils/machine.json @@ -0,0 +1,52 @@ +{ + "abcd": { + "batch":{ + "batch_type": "slurm", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": "V100", + "number_node": 1, + "cpu_per_node": 8, + "gpu_per_node": 1, + "group_size": 2, + "if_cuda_multi_devices": false + } + }, + + "slurm": { + "batch":{ + "batch_type": "Slurm", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": "GPU_2080Ti", + "number_node": 1, + "cpu_per_node": 8, + "gpu_per_node": 1, + "group_size": 1, + "if_cuda_multi_devices": false + } + }, + + "pbs": { + "batch":{ + "batch_type": "pbs", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": "GPU_2080Ti", + "number_node": 1, + "cpu_per_node": 8, + "gpu_per_node": 1, + "group_size": 1, + "if_cuda_multi_devices": false + } + } +} \ No newline at end of file diff --git a/tests/test_case/case_utils/record.txt b/tests/test_case/case_utils/record.txt new file mode 100644 index 00000000..45608cf9 --- /dev/null +++ b/tests/test_case/case_utils/record.txt @@ -0,0 +1,2 @@ +0 0 +7 3 diff --git a/tests/test_case/case_utils/rid_foo.txt b/tests/test_case/case_utils/rid_foo.txt new file mode 100644 index 00000000..56a6051c --- /dev/null +++ b/tests/test_case/case_utils/rid_foo.txt @@ -0,0 +1 @@ +1 \ No newline at end of file diff --git a/tests/test_case/case_utils/rid_foo2.txt b/tests/test_case/case_utils/rid_foo2.txt new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_utils/sub_dir/test_file.txt b/tests/test_case/case_utils/sub_dir/test_file.txt new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_utils/sub_dir/test_file_2.txt b/tests/test_case/case_utils/sub_dir/test_file_2.txt new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_utils/sub_dir_2/test_file.txt b/tests/test_case/case_utils/sub_dir_2/test_file.txt new file mode 100644 index 00000000..56a6051c --- /dev/null +++ b/tests/test_case/case_utils/sub_dir_2/test_file.txt @@ -0,0 +1 @@ +1 \ No newline at end of file diff --git a/tests/test_gen_rid.py b/tests/test_gen_rid.py new file mode 100644 index 00000000..cddc4816 --- /dev/null +++ b/tests/test_gen_rid.py @@ -0,0 +1,47 @@ +from context import rid +import unittest, os, shutil + + +class TestMakeRid(unittest.TestCase): + @classmethod + def setUpClass(cls): + if os.path.exists("tmp_rid"): + shutil.rmtree("tmp_rid") + os.mkdir("tmp_rid/") + pass + + def setUp(self): + self.test_dir = "tmp_rid" + self.test_rid_out = "tmp_rid/test_out" + self.benchmark_json_dir = "benchmark_json" + self.benchmark_mol_dir = "benchmark_mol" + self.json_file = os.path.join(self.benchmark_json_dir, "rid.json") + # self.benchmark_dir = "benchmark_rid" + + def test_gen_rid(self): + + rid.gen_rid(out_dir=self.test_rid_out, mol_dir=self.benchmark_mol_dir, rid_json=self.json_file) + self.assertTrue(os.path.exists(self.test_rid_out)) + pass + + def test_gen_rid_existed(self): + self.test_rid_out_exists = "tmp_rid/test_existed" + if not os.path.exists(self.test_rid_out_exists): + os.mkdir(self.test_rid_out_exists) + fp = open(self.test_rid_out_exists + "/existed.txt", 'w').close() + rid.gen_rid(out_dir=self.test_rid_out_exists, mol_dir=self.benchmark_mol_dir, rid_json=self.json_file) + self.assertTrue(os.path.exists(self.test_rid_out)) + self.assertTrue(os.path.exists(self.test_rid_out_exists + ".bk000/existed.txt")) + + def test_gen_rid_not_enough_conf(self): + self.test_rid_not_enough = "tmp_rid/test_ne" + json_not_enough = os.path.join(self.benchmark_json_dir, "rid_not_enough.json") + with self.assertRaises(AssertionError): + rid.gen_rid(out_dir=self.test_rid_not_enough, mol_dir=self.benchmark_mol_dir, rid_json=json_not_enough) + + @classmethod + def tearDownClass(cls): + shutil.rmtree("tmp_rid") + +if __name__ == "__main__": + unittest.main() \ No newline at end of file diff --git a/tests/test_lib_gen.py b/tests/test_lib_gen.py new file mode 100644 index 00000000..ce1c8283 --- /dev/null +++ b/tests/test_lib_gen.py @@ -0,0 +1,41 @@ +from context import rid +import unittest, os, shutil, glob +import numpy as np +from rid.lib.gen import gen_plumed +from rid.lib.gen import gen_mdp + +benchmark_general_plumed = """WHOLEMOLECULES ENTITY0=1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22 + +dih-001-00: TORSION ATOMS=5,7,9,15 +dih-001-01: TORSION ATOMS=7,9,15,17 +dist-001-002: DISTANCE ATOMS=7,17 + +dpfe: DEEPFE TRUST_LVL_1=1.0 TRUST_LVL_2=2.0 MODEL=graph.pb ARG=dih-001-00,dih-001-01,dist-001-002 + +PRINT STRIDE=5 ARG=dih-001-00,dih-001-01,dist-001-002 FILE=plm.out + + +""" + +class TestMakeNdx(unittest.TestCase): + @classmethod + def setUpClass(cls): + pass + + def setUp(self): + self.conf = "benchmark_mol/conf0.gro" + self.cv_file = "benchmark_json/cv.json" + + def test_general_plumed(self): + ret = gen_plumed.general_plumed (TASK='dpbias',CONF=self.conf,JSON=self.cv_file,kappa = 500.0,temp = 3000.0, tau = 10.0, gamma = 0.1, pstride = 5, pfile = "plm.out") + ret = "".join([kk for kk in ret.strip().split() if kk != ""]) + benchmark = [kk for kk in benchmark_general_plumed.strip().split() if kk != ""] + for part in benchmark: + self.assertTrue(part in ret) + benchmark = sorted(list("".join(benchmark))) + ret = sorted(list(ret)) + self.assertTrue(ret, benchmark) + + +if __name__ == "__main__": + unittest.main() \ No newline at end of file diff --git a/tests/test_lib_machine.py b/tests/test_lib_machine.py new file mode 100644 index 00000000..07386c07 --- /dev/null +++ b/tests/test_lib_machine.py @@ -0,0 +1,33 @@ +from context import rid +import unittest, os, shutil, json, glob, filecmp +from rid.lib.machine import set_batch, set_resource +import mock + +class TestUtilsMachine(unittest.TestCase): + + def setUp(self): + self.case_dir = "test_case/case_utils" + self.machine_json = os.path.join(self.case_dir, 'machine.json') + + @mock.patch('rid.lib.machine.Resources') + def test_set_resource(self, mock_resources): + args = { + "number_node": 1, + "cpu_per_node": 8, + "gpu_per_node": 1, + "queue_name": 'V100', + "group_size": 2, + "if_cuda_multi_devices": False + } + set_resource(self.machine_json, target="abcd") + mock_resources.assert_called_with(**args) + + def test_set_batch(self): + machine = set_batch(self.machine_json, target="pbs") + self.assertTrue(type(machine).__name__ == "PBS") + machine = set_batch(self.machine_json, target="slurm") + self.assertTrue(type(machine).__name__ == "Slurm") + + +if __name__ == "__main__": + unittest.main() \ No newline at end of file diff --git a/tests/test_lib_make.py b/tests/test_lib_make.py new file mode 100644 index 00000000..43392efc --- /dev/null +++ b/tests/test_lib_make.py @@ -0,0 +1,138 @@ +from context import rid +import unittest, os, shutil, glob +import numpy as np +from rid.lib import make_ndx +from rid.lib import make_def + +conf_content = """ 1ASN N 1 1.120 2.777 1.604 -0.6201 0.2837 0.1286 + 1ASN H1 2 1.019 2.783 1.601 -0.5687 1.3644 0.5561 + 1ASN H2 3 1.153 2.821 1.689 1.0401 0.0871 -0.3980 + 1ASN H3 4 1.161 2.838 1.535 1.5769 1.9049 2.8145 + 1ASN CA 5 1.168 2.638 1.579 0.2191 -0.0103 0.2400 + 1ASN HA 6 1.125 2.593 1.668 -1.8332 -1.8518 -1.6038 + 1ASN CB 7 1.106 2.584 1.452 0.2401 0.2985 0.6630 + 1ASN HB1 8 1.159 2.612 1.361 -0.9504 1.6209 0.3733 + 1ASN HB2 9 0.999 2.603 1.451 -0.2925 -2.3867 -2.0511 + 1ASN CG 10 1.113 2.433 1.472 0.0870 0.4633 0.9903 + 1ASN OD1 11 1.042 2.370 1.550 0.1301 -0.3259 0.2855 + 1ASN ND2 12 1.205 2.366 1.401 0.4309 0.6028 -0.7961 + 1ASN HD21 13 1.272 2.414 1.342 1.2710 -1.2210 -1.3453 + 1ASN HD22 14 1.222 2.269 1.424 5.5803 1.7282 0.7256 + 1ASN C 15 1.318 2.626 1.577 0.3732 -0.4514 -0.9065 + 1ASN O 16 1.362 2.526 1.628 0.5213 -0.7825 0.1721 + 2LEU N 17 1.388 2.728 1.523 -0.3547 -0.1980 -0.5603 + 2LEU H 18 1.345 2.810 1.483 0.6576 0.1328 -1.0069 + 2LEU CA 19 1.533 2.725 1.497 -0.4584 -0.3686 1.2633 + 2LEU HA 20 1.556 2.636 1.438 0.7515 2.6616 -3.0643 + 2LEU CB 21 1.566 2.829 1.389 -0.0831 0.3878 0.2438 + 2LEU HB1 22 1.487 2.817 1.315 2.2682 2.4597 -2.7386 + 2LEU HB2 23 1.659 2.802 1.340 -0.2791 -1.3193 0.7917 + 2LEU CG 24 1.568 2.974 1.437 0.3395 0.1510 -0.9432 + 2LEU HG 25 1.486 2.998 1.505 1.2657 1.2880 -0.1959 + 2LEU CD1 26 1.692 3.007 1.524 0.1025 0.2489 0.0084 + 2LEU HD11 27 1.668 2.984 1.628 0.1905 -0.2929 -0.0880 + 2LEU HD12 28 1.783 2.961 1.486 -0.3061 0.8661 -1.7743 + 2LEU HD13 29 1.707 3.114 1.516 -0.5369 0.3690 0.3310 + 2LEU CD2 30 1.569 3.074 1.323 -0.7748 -0.7214 0.3664 + 2LEU HD21 31 1.549 3.181 1.333 -1.9083 -0.7859 -1.0137 + 2LEU HD22 32 1.669 3.075 1.277 0.2388 2.3545 2.4601 + 2LEU HD23 33 1.493 3.032 1.257 -1.3688 -1.5016 1.5433 + 2LEU C 34 1.624 2.724 1.623 0.3777 -1.1878 -0.4136 + 2LEU O 35 1.742 2.689 1.611 0.6090 -0.2264 0.6847 + 3SOL HW2 9472 0.342 4.525 3.339 -1.6886 0.6562 1.4661 + 4CL CL 9473 1.227 1.871 2.756 0.0210 -0.1631 -0.3716""" + + +class TestGetNdx(unittest.TestCase): + def setUp(self): + self.mol_dir = "benchmark_mol" + self.line = " 1ASN N 1 1.120 2.777 1.604 -0.6201 0.2837 0.1286" + + def test_get_res_idx(self): + res_idx = make_ndx.get_res_idx(self.line) + self.assertTrue(res_idx == 1) + + def test_get_res_name(self): + res_name = make_ndx.get_res_name(self.line) + self.assertTrue(res_name == "ASN") + + def test_get_atom_idx(self): + atom_idx = make_ndx.get_atom_idx(self.line) + self.assertTrue(atom_idx == 1) + + def test_get_atom_name(self): + atom_name = make_ndx.get_atom_name(self.line) + self.assertTrue(atom_name == "N") + +class TestMakeNdx(unittest.TestCase): + @classmethod + def setUpClass(cls): + if os.path.exists("tmp_lib_make/"): + shutil.rmtree("tmp_lib_make") + os.mkdir("tmp_lib_make") + with open("tmp_lib_make/test.gro", 'w') as test_gro: + test_gro.write("test\n4\n") + test_gro.write(conf_content) + test_gro.write("\n 4.57054 4.57054 4.57054") + + def setUp(self): + self.test_dir = "tmp_lib_make" + self.res_list = conf_content.split("\n") + + def test_make_residue_atoms(self): + res_id = make_ndx.make_residue_atoms(self.res_list, 0, 16) + self.assertTrue(res_id == {'N': 1, 'CA': 5, 'CB': 7, 'C': 15, 'O': 16}) + pass + + def test_make_ndx(self): + residues, residue_atoms = make_ndx.make_ndx(self.test_dir + "/test.gro") + benchmark_residues = [['ASN', 0, 16], ['LEU', 16, 35], ['SOL', 35, 36], ['CL', 36, 37]] + benchmark_residue_atoms = [{'N': 1, 'CA': 5, 'CB': 7, 'C': 15, 'O': 16}, {'N': 17, 'CA': 19, 'CB': 21, 'C': 34, 'O': 35}, {}, {}] + self.assertTrue(residues == benchmark_residues) + self.assertTrue(residue_atoms == benchmark_residue_atoms) + + def test_make_protein_atom_index(self): + tmp_index = make_ndx.make_protein_atom_index(self.test_dir + "/test.gro") + benchmark_index = [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35] + self.assertTrue(tmp_index == benchmark_index) + + @classmethod + def tearDownClass(cls): + if os.path.exists("tmp_lib_make/"): + shutil.rmtree("tmp_lib_make") + + +class TestMakeDef(unittest.TestCase): + def setUp(self): + self.residues = [['ASN', 0, 16], ['LEU', 16, 35], ['SOL', 35, 36], ['CL', 36, 37]] + self.residue_atoms = [{'N': 1, 'CA': 5, 'CB': 7, 'C': 15, 'O': 16}, {'N': 17, 'CA': 19, 'CB': 21, 'C': 34, 'O': 35}, {}, {}] + + def test_make_angle(self): + dih_angles = [[ {'name': ['C'], 'resid_shift': -1}, + {'name': ['N'], 'resid_shift': 0}, + {'name': ['CA'], 'resid_shift': 0}, + {'name': ['C'], 'resid_shift': 0}], + [ {'name': ['N'], 'resid_shift': 0}, + {'name': ['CA'], 'resid_shift': 0}, + {'name': ['C'], 'resid_shift': 0}, + {'name': ['N'], 'resid_shift': 1} ]] + angle_names, angle_atom_idxes = make_def.make_general_angle_def(self.residue_atoms, dih_angles, fmt_alpha="%03d", fmt_angle="%02d") + self.assertTrue(angle_names == ['dih-000-01', 'dih-001-00']) + self.assertTrue(angle_atom_idxes == [[1, 5, 15, 17], [15, 17, 19, 34]]) + ret = make_def.make_angle_def (angle_names, angle_atom_idxes) + self.assertTrue(ret == "dih-000-01: TORSION ATOMS=1,5,15,17 \ndih-001-00: TORSION ATOMS=15,17,19,34 \n") + + + def test_make_dist(self): + dist_names, dist_atom_idxes = make_def.make_general_dist_def (self.residues, self.residue_atoms,sel_residue_names=["LEU", "ASN"], sel_atom_names=["N", "CA"],fmt_residue = "%03d",exclude = 0.1) + self.assertTrue(dist_names == ['dist-000-001']) + self.assertTrue(dist_atom_idxes == [[1, 17]]) + ret = make_def.make_dist_def (dist_names, dist_atom_idxes) + self.assertTrue(ret == "dist-000-001: DISTANCE ATOMS=1,17 \n") + dist_names, dist_atom_idxes = make_def.make_general_dist_def (self.residues, self.residue_atoms,sel_residue_names=["LEU", "ASN"], sel_atom_names=["N", "CA"],fmt_residue = "%03d",exclude = 1000) + self.assertTrue(dist_names == []) + self.assertTrue(dist_atom_idxes == []) + + +if __name__ == "__main__": + unittest.main() \ No newline at end of file diff --git a/tests/test_lib_std.py b/tests/test_lib_std.py new file mode 100644 index 00000000..6178a467 --- /dev/null +++ b/tests/test_lib_std.py @@ -0,0 +1,68 @@ +from context import rid +import unittest, os, shutil, glob +import numpy as np +from rid.lib import std +from rid.lib import LIB_PATH + + +class TestStd(unittest.TestCase): + @classmethod + def setUpClass(cls): + cwd = os.getcwd() + if os.path.exists("test_case/case_std"): + shutil.rmtree("test_case/case_std") + os.makedirs("test_case/case_std/000") + ff_list = [os.path.abspath(kk) for kk in glob.glob("benchmark_case/000/*")] + os.chdir("test_case/case_std/000") + for ff in ff_list: + os.symlink(ff, os.path.basename(ff)) + os.chdir(cwd) + + def setUp(self): + self.case_dir = "test_case/case_std" + self.walker_dir = os.path.join(self.case_dir, "000") + self.cv_dim = 2 + self.cwd = os.getcwd() + if os.path.exists(os.path.join(self.walker_dir, "sel.out")): + os.remove(os.path.join(self.walker_dir, "sel.out")) + if os.path.exists(os.path.join(self.walker_dir, "sel.angle.out")): + os.remove(os.path.join(self.walker_dir, "sel.angle.out")) + + def test_std(self): + os.chdir(self.walker_dir) + model_list = glob.glob("*.pb") + std.make_std(cv_dim=self.cv_dim, dataset="angle.rad.out", models=model_list, threshold=2.0, output="sel.out", output_angle="sel.angle.out") + angle_sel = np.loadtxt("sel.angle.out") + idx_sel = np.loadtxt("sel.out") + benchmark_angle = np.loadtxt("benchmark.sel.angle.out") + benchmark_idx = np.loadtxt("benchmark.sel.out") + os.chdir(self.cwd) + self.assertTrue(np.all(angle_sel == benchmark_angle)) + self.assertTrue(np.all(idx_sel == benchmark_idx)) + + def test_std_cmd(self): + os.chdir(self.walker_dir) + os.system("python3 {}/std.py -m *.pb -d angle.rad.out -t 2.0 -o sel.out --output-angle sel.angle.out -c {}".format(LIB_PATH, self.cv_dim)) + angle_sel = np.loadtxt("sel.angle.out") + idx_sel = np.loadtxt("sel.out") + benchmark_angle = np.loadtxt("benchmark.sel.angle.out") + benchmark_idx = np.loadtxt("benchmark.sel.out") + os.chdir(self.cwd) + self.assertTrue(np.all(angle_sel == benchmark_angle)) + self.assertTrue(np.all(idx_sel == benchmark_idx)) + pass + + def tearDown(self): + if os.path.exists(os.path.join(self.walker_dir, "sel.out")): + os.remove(os.path.join(self.walker_dir, "sel.out")) + if os.path.exists(os.path.join(self.walker_dir, "sel.angle.out")): + os.remove(os.path.join(self.walker_dir, "sel.angle.out")) + + @classmethod + def tearDownClass(cls): + if os.path.exists("test_case/case_std"): + shutil.rmtree("test_case/case_std") + + +if __name__ == "__main__": + unittest.main() \ No newline at end of file diff --git a/tests/test_lib_utils.py b/tests/test_lib_utils.py new file mode 100644 index 00000000..cec4a74b --- /dev/null +++ b/tests/test_lib_utils.py @@ -0,0 +1,116 @@ +from context import rid +import unittest, os, shutil, json, glob, filecmp +from rid.lib import utils +import mock + + +file_content = """this is a test +dpfe: DEEPFE TRUST_LVL_1=2.000000 TRUST_LVL_2=3.000000 MODEL= ARG=dih-000-01 +MODEL_TEST=456 """ +file_content_replaced = """this is a test +dpfe: DEEPFE TRUST_LVL_1=2.000000 TRUST_LVL_2=100 MODEL=test.pd ARG=dih-000-01 +MODEL_TEST=456 """ + +class TestUtilsString(unittest.TestCase): + def setUp(self): + self.case_dir = "test_case/case_utils" + pass + + def test_make_name(self): + self.assertTrue((utils.make_iter_name(5) == "iter.000005")) + self.assertTrue((utils.make_walker_name(5) == "005")) + pass + + def test_repeat_to_length(self): + astring = utils.repeat_to_length("rid_is_powerful_", 3) + self.assertTrue(astring == "rid_is_powerful_rid_is_powerful_rid_is_powerful_") + + def test_cmd_append_log(self): + cmd_log = utils.cmd_append_log("gmx mdrun -deffnm em", 'md.log') + _cmd_log = "gmx mdrun -deffnm em 1> md.log 2> md.log" + self.assertTrue(cmd_log, _cmd_log) + + def test_print_list(self): + astring = utils.print_list(['test_rid', 'test_utils', 'test_print'], suffix='.txt') + self.assertTrue(astring, "test_rid.txt,test_utils.txt,test_print.txt") + + def test_print_repeat(self): + astring = utils.print_repeat_list(3, "test_utils") + self.assertTrue(astring, "test_utils,test_utils,test_utils") + + +class TestUtilsFiles(unittest.TestCase): + @classmethod + def setUpClass(cls): + if os.path.exists("tmp_utils/"): + shutil.rmtree("tmp_utils") + os.mkdir("tmp_utils") + + def setUp(self): + self.test_dir = "tmp_utils/" + self.case_dir = "test_case/case_utils" + self.cwd = os.getcwd() + pass + + def test_replace(self): + with open(self.test_dir+"replace.txt", 'w') as test_file: + test_file.write(file_content) + utils.replace(self.test_dir+"replace.txt", 'MODEL=[^ ]* ', "MODEL=test.pd ") + utils.replace(self.test_dir+"replace.txt", 'TRUST_LVL_2=[^ ]* ', "TRUST_LVL_2=100 ") + with open(self.test_dir+"replace.txt", 'r') as test_file: + ret = test_file.read() + self.assertTrue(ret == file_content_replaced ) + pass + + def test_creat_path(self): + _test_path = os.path.join(self.test_dir + "test_foo") + utils.create_path(_test_path) + self.assertTrue(os.path.exists(_test_path)) + + _test_path_existed = os.path.join(self.test_dir + "test_existed") + if os.path.exists(_test_path_existed): + shutil.rmtree(_test_path_existed) + os.mkdir(_test_path_existed) + fp = open(_test_path_existed + "/test_rid.txt", 'w').close() + if not os.path.exists(_test_path_existed + ".bk000"): + os.mkdir(_test_path_existed + ".bk000") + utils.create_path(_test_path_existed) + self.assertTrue(os.path.exists(_test_path_existed)) + self.assertTrue(os.path.exists(_test_path_existed + ".bk001/test_rid.txt")) + pass + + def test_copy_file_list(self): + from_path = 'test_case/case_utils' + file_list = ['rid_foo.txt', 'sub_dir'] + to_path = self.test_dir + utils.copy_file_list(file_list, from_path, to_path) + os.chdir(to_path) + self.assertTrue(os.path.isfile('rid_foo.txt')) + self.assertTrue(os.path.isfile('sub_dir/test_file_2.txt')) + self.assertTrue(os.path.isfile('sub_dir/test_file.txt')) + os.chdir(self.cwd) + + def test_checkfile(self): + print("\n ! NOTE that 'checkfile' function has not been checked.\n") + pass + + def test_record_iter(self): + record_file = os.path.join(self.case_dir, "record.txt") + with open(record_file, 'w') as record: + record.write("0 0\n") + utils.record_iter(record_file, 7, 3) + with open(record_file, 'r') as record: + ret = record.read() + self.assertTrue(ret == "0 0\n7 3\n") + pass + + @classmethod + def tearDownClass(cls): + if os.path.exists("tmp_utils/"): + shutil.rmtree("tmp_utils") + pass + + + +if __name__ == "__main__": + unittest.main() \ No newline at end of file diff --git a/tests/test_make_enhc.py b/tests/test_make_enhc.py new file mode 100644 index 00000000..52260fe7 --- /dev/null +++ b/tests/test_make_enhc.py @@ -0,0 +1,114 @@ +from context import rid +from rid.enhcMD import make_enhc +import unittest, os, shutil, json, glob, filecmp + + +test_files = ['angle.rad.out', 'cls.sel.angle.0.out', + 'cls.sel.angle.out', 'cls.sel.out', + 'cluster_threshold.dat', 'conf.gro', + 'conf_init.gro', 'confout.gro', 'confs', + 'gmx_grompp.err', 'grompp.mdp', + 'num_of_cluster.dat', 'plm.out', + 'plumed.bf.dat', 'plumed.dat', 'posre.itp', + 'sel.angle.out', 'sel.out', + 'topol.top', 'traj_comp.xtc', 'trust_lvl1.dat'] + +class TestMakeRid(unittest.TestCase): + @classmethod + def setUpClass(cls): + cwd = os.getcwd() + if os.path.exists('./test_case/case_make_enhc_iter0'): + shutil.rmtree('./test_case/case_make_enhc_iter0') + os.mkdir('./test_case/case_make_enhc_iter0') + + if os.path.exists('./test_case/case_make_enhc_iter1'): + shutil.rmtree('./test_case/case_make_enhc_iter1') + for it in range(2): + os.makedirs('./test_case/case_make_enhc_iter1/iter.{:06d}'.format(it)) + os.chdir('./test_case/case_make_enhc_iter1/iter.000000') + os.makedirs("02.train") + for ii in range(2): + os.makedirs("00.enhcMD/{:03d}".format(ii)) + for ff in test_files: + if ff == "confout.gro" or ff == "conf_init.gro": + fp = open("00.enhcMD/{:03d}/{}".format(ii, ff), "w") + fp.write(str(ff)) + fp.close() + else: + fp = open("00.enhcMD/{:03d}/{}".format(ii, ff), "w").close() + with open("02.train/graph.{:03d}.pb".format(ii), 'w') as pb: + pb.write(str(ii)) + os.chdir(cwd) + + + def setUp(self): + self.test_dir_0 = './test_case/case_make_enhc_iter0' + self.test_dir_1 = './test_case/case_make_enhc_iter1' + self.test_rid_out = './test_case/case_make_enhc_iter0' + self.benchmark_json_dir = "benchmark_json" + self.benchmark_mol_dir = "benchmark_mol" + self.cwd = os.getcwd() + self.conf_file_list = sorted([ os.path.join(self.cwd, pp) for pp in glob.glob(self.benchmark_mol_dir + "/conf*gro")]) + self.json_file = os.path.join(self.benchmark_json_dir, "rid.json") + self.cv_file = os.path.join(self.benchmark_json_dir, "cv.json") + fp = open (self.json_file, 'r') + self.jdata = json.load (fp) + fp.close() + + def test_make_enhc_iter0(self): + idx_iter = 0 + make_enhc( + iter_index=idx_iter, + json_file=self.json_file, + graph_files=[], + mol_dir=self.benchmark_mol_dir, + cv_file=self.cv_file, + base_dir=self.test_dir_0) + enhc_files = ['topol.top','grompp.mdp','conf.gro', 'conf_init.gro', 'trust_lvl1.dat'] + enhc_files += ['plumed.bf.dat', 'plumed.dat'] + iter_dir = self.test_rid_out + "/iter.000000" + self.assertTrue(os.path.exists(iter_dir)) + enhc_dir = iter_dir + "/00.enhcMD" + walker_dir_list = glob.glob(enhc_dir + "/[0-9]*[0-9]") + self.assertTrue(len(walker_dir_list) == int(self.jdata["numb_walkers"])) + + for idx_walker, walker_path in enumerate(walker_dir_list): + os.chdir(walker_path) + for enhcf in enhc_files: + self.assertTrue(os.path.exists(enhcf)) + self.assertTrue(filecmp.cmp("conf.gro", self.conf_file_list[idx_walker])) + self.assertTrue(filecmp.cmp("conf_init.gro", self.conf_file_list[idx_walker])) + os.chdir(self.cwd) + pass + + def test_make_enhc_iter1(self): + idx_iter = 1 + prev_model = glob.glob('./test_case/case_make_enhc_iter1/iter.000000/02.train/*.pb') + make_enhc( + iter_index=idx_iter, + json_file=self.json_file, + graph_files=prev_model, + mol_dir=self.benchmark_mol_dir, + cv_file=self.cv_file, + base_dir=self.test_dir_1) + iter_dir = self.test_rid_out + "/iter.000001" + enhc_dir = iter_dir + "/00.enhcMD" + walker_dir_list = glob.glob(enhc_dir + "/[0-9]*[0-9]") + prev_conf_out = os.path.join(self.test_dir_1, 'iter.000000/00.enhcMD/{:03d}/confout.gro') + for idx_walker, walker_path in enumerate(walker_dir_list): + os.chdir(walker_path) + self.assertTrue(filecmp.cmp("conf.gro", prev_conf_out.format(idx_walker))) + self.assertTrue(filecmp.cmp("conf_init.gro", self.conf_file_list[idx_walker])) + self.assertTrue(len(glob.glob("*.pb")) > 0 ) + os.chdir(self.cwd) + + @classmethod + def tearDownClass(cls): + if os.path.exists('./test_case/case_make_enhc_iter0'): + shutil.rmtree('./test_case/case_make_enhc_iter0') + if os.path.exists('./test_case/case_make_enhc_iter1'): + shutil.rmtree('./test_case/case_make_enhc_iter1') + + +if __name__ == "__main__": + unittest.main() \ No newline at end of file diff --git a/tests/test_make_res.py b/tests/test_make_res.py new file mode 100644 index 00000000..2ab6684a --- /dev/null +++ b/tests/test_make_res.py @@ -0,0 +1,86 @@ +from context import rid +import unittest, os, shutil, json, glob, filecmp +from rid.resMD import make_res + +angle_out_content = """-2.503469 2.463779 +-2.429547 2.465544 +-2.397668 2.357936 +""" +class TestMakeRes(unittest.TestCase): + @classmethod + def setUpClass(cls): + if os.path.exists("test_case/case_make_res"): + shutil.rmtree("test_case/case_make_res") + cwd = os.getcwd() + ff_list = [os.path.abspath(kk) for kk in glob.glob("benchmark_mol/*.gro")] + graph_list = [os.path.abspath(kk) for kk in glob.glob("benchmark_case/*.pb")] + for jj in range(2): + for its in range(2): + os.makedirs("test_case/case_make_res/test_iter{}/iter.{:06d}/00.enhcMD/{:03d}".format(jj, jj, its)) + os.chdir("test_case/case_make_res/test_iter{}/iter.{:06d}/00.enhcMD/{:03d}".format(jj, jj, its)) + os.mkdir("confs") + for ii in range(3): + os.symlink(ff_list[ii], "confs/conf{}.gro".format(ii)) + with open("angle.rad.out", 'w') as aro: + aro.write(angle_out_content) + os.symlink("confs/conf0.gro", "conf.gro") + os.symlink("confs/conf0.gro", "confout.gro") + if jj == 1: + for gf in range(len(graph_list)): + os.symlink(graph_list[gf], "graph.{:03d}.pb".format(gf)) + if not os.path.exists("../graph.{:03d}.pb".format(gf)): + os.symlink(graph_list[gf], "../graph.{:03d}.pb".format(gf)) + os.chdir(cwd) + + def setUp(self): + self.json = "benchmark_json/rid_make_res.json" + self.cv_file = "benchmark_json/cv_make_res.json" + self.mol_path = "benchmark_mol" + self.test_dir_0 = os.path.abspath("test_case/case_make_res/test_iter0") + self.test_dir_1 = os.path.abspath("test_case/case_make_res/test_iter1") + self.cwd = os.getcwd() + + def test_make_res_iter0(self): + make_res(0, self.json, self.cv_file, self.mol_path, "test_case/case_make_res/test_iter0") + os.chdir(self.test_dir_0) + self.assertTrue(os.path.exists("cluster_threshold.dat")) + os.chdir("iter.000000/01.resMD") + sel_dir = glob.glob("000.*") + res_file = ["centers.out", "grompp.mdp", "plumed.res.dat", "topol.top", "conf.gro"] + enhc_file = ["cls.sel.out", "cluster_threshold.dat", "num_of_cluster.dat", "sel.out"] + for ii in sel_dir: + os.chdir(ii) + for rf in res_file: + self.assertTrue(os.path.exists(rf)) + os.chdir("..") + os.chdir(self.cwd) + os.chdir(self.test_dir_0 + "/iter.000000/00.enhcMD/000") + for ef in enhc_file: + self.assertTrue(os.path.exists(ef)) + os.chdir(self.cwd) + + def test_make_res_iter1(self): + make_res(1, self.json, self.cv_file, self.mol_path, "test_case/case_make_res/test_iter1") + os.chdir(self.test_dir_1) + self.assertTrue(os.path.exists("cluster_threshold.dat")) + os.chdir("iter.000001/01.resMD") + sel_dir = glob.glob("000.*") + for ii in sel_dir: + os.chdir(ii) + self.assertTrue(os.path.exists("centers.out")) + self.assertTrue(os.path.exists("grompp.mdp")) + self.assertTrue(os.path.exists("plumed.res.dat")) + self.assertTrue(os.path.exists("topol.top")) + self.assertTrue(os.path.exists("conf.gro")) + os.chdir("..") + os.chdir(self.cwd) + pass + + @classmethod + def tearDownClass(cls): + if os.path.exists("test_case/case_make_res"): + shutil.rmtree("test_case/case_make_res") + + +if __name__ == "__main__": + unittest.main() \ No newline at end of file diff --git a/tests/test_make_train.py b/tests/test_make_train.py new file mode 100644 index 00000000..c438bcc2 --- /dev/null +++ b/tests/test_make_train.py @@ -0,0 +1,82 @@ +from context import rid +import unittest, shutil, os +from rid.train import make_train + +def create_file(file_path, content=None): + fp = open(file_path, 'w') + if content is not None: + fp.write(str(content)) + fp.close() + +def create_path(fpath): + if not os.path.exists(fpath): + os.makedirs(fpath) + +class TestMakeTrain(unittest.TestCase): + @classmethod + def setUpClass(cls): + if os.path.exists("tmp_make_train"): + shutil.rmtree("tmp_make_train") + for ii in range(2): + os.makedirs("tmp_make_train/iter.{:06d}/02.train".format(ii)) + os.makedirs("tmp_make_train/iter.{:06d}/01.resMD".format(ii)) + create_file("tmp_make_train/iter.{:06d}/01.resMD/data.raw".format(ii), content = ii) + + def setUp(self): + self.json = "benchmark_json/rid.json" + self.base_dir = "tmp_make_train" + self.cwd = os.getcwd() + self.ckfile = ["checkpoint", "model.ckpt.data-00000-of-00001", "model.ckpt.index", "model.ckpt.meta"] + + def test_make_train_iter0(self): + make_train(0, self.json, self.base_dir) + work_path = self.base_dir + "/iter.000000/02.train" + os.chdir(work_path) + data_file = ["data.new.raw", "data.old.raw", "data.raw"] + self.assertTrue(all([os.path.exists("data/" + ff) for ff in data_file])) + fc = open("data/data.raw", 'r') + ret = fc.read() + fc.close() + self.assertTrue(ret == '0') + for ii in range(4): + self.assertTrue(os.path.exists("{:03d}".format(ii))) + os.chdir("{:03d}".format(ii)) + self.assertTrue(all([os.path.exists("data/" + ff) for ff in data_file])) + os.chdir("..") + os.chdir(self.cwd) + print("\ncurrent path\n", os.getcwd()) + + def test_make_train_iter1(self): + create_path("tmp_make_train/iter.000000/02.train/data") + if not os.path.exists("tmp_make_train/iter.000000/02.train/data/data.raw"): + create_file("tmp_make_train/iter.000000/02.train/data/data.raw", content="9") + + for ii in range(4): + create_path("tmp_make_train/iter.000000/02.train/{:03d}/".format(ii)) + for ff in self.ckfile: + create_file("tmp_make_train/iter.000000/02.train/{:03d}/{}".format(ii, ff)) + make_train(1, self.json, self.base_dir) + work_path = self.base_dir + "/iter.000001/02.train" + os.chdir(work_path) + data_file = ["data.new.raw", "data.old.raw", "data.raw"] + self.assertTrue(all([os.path.exists("data/" + ff) for ff in data_file])) + fc = open("data/data.raw", 'r') + ret = fc.read() + fc.close() + self.assertTrue(ret == '01') + for ii in range(4): + self.assertTrue(os.path.exists("{:03d}".format(ii))) + os.chdir("{:03d}".format(ii)) + self.assertTrue(all([os.path.exists("data/" + ff) for ff in data_file])) + self.assertTrue(all([os.path.exists(ff) for ff in self.ckfile])) + os.chdir("..") + os.chdir(self.cwd) + + @classmethod + def tearDownClass(cls): + if os.path.exists("tmp_make_train"): + shutil.rmtree("tmp_make_train") + + +if __name__ == "__main__": + unittest.main() \ No newline at end of file diff --git a/tests/test_post_enhc.py b/tests/test_post_enhc.py new file mode 100644 index 00000000..4fffa8a4 --- /dev/null +++ b/tests/test_post_enhc.py @@ -0,0 +1,66 @@ +from context import rid +import unittest, mock, os, shutil +from rid.enhcMD import post_enhc +import numpy as np + +pesudo_content = """#! SET min_dih-128-00 -pi +#! SET max_dih-128-00 pi + 0.000000 -3.003329 + 6.000000 3.041876 +""" + +def create_file(file_path, content=None): + fp = open(file_path, 'w') + if content is not None: + fp.write(str(content)) + fp.close() + +class TestRunEnhc(unittest.TestCase): + @classmethod + def setUpClass(cls): + cwd = os.getcwd() + if os.path.exists("tmp_post_enhc"): + shutil.rmtree("tmp_post_enhc") + os.makedirs("tmp_post_enhc/iter.000000/00.enhcMD") + os.chdir("tmp_post_enhc/iter.000000/00.enhcMD") + for jj in range(2): + os.mkdir("{:03d}".format(jj)) + create_file("{:03d}/plm.out".format(jj), content=pesudo_content) + os.chdir(cwd) + + def setUp(self): + self.json_file = "benchmark_json/rid.json" + self.base_dir = os.path.abspath("tmp_post_enhc") + self.machine = "benchmark_json/machine.json" + pass + + @mock.patch("rid.enhcMD.Submission") + @mock.patch("rid.enhcMD.Task") + def test_post_enhc_iter0(self, mock_task, mock_submission): + post_enhc(0, self.json_file, self.machine, self.base_dir) + for ii in range(2): + args_1 = { + 'command': "echo 0 | gmx trjconv -sep -f traj.trr -o confs/conf.gro -vel 1> gmx_split.log 2> gmx_split.log", + 'task_work_path': "{:03d}".format(ii), + 'outlog': 'gmx_split.log', + 'errlog': 'gmx_split.log' + } + for key in args_1.keys(): + self.assertEqual(set(mock_task.call_args_list[ii][1][key].split()), set(args_1[key].split())) + self.assertTrue(os.path.exists("tmp_post_enhc/iter.000000/00.enhcMD/{:03d}/angle.rad.out".format(ii))) + result = np.loadtxt("tmp_post_enhc/iter.000000/00.enhcMD/{:03d}/angle.rad.out".format(ii)) + benchmark = np.array([-3.003329, 3.041876]) + for idx in range(len(benchmark)): + self.assertEqual(result[idx], benchmark[idx]) + self.assertEqual(mock_task.call_count, 2) + self.assertEqual(mock_submission.call_count, 1) + self.assertEqual(len(mock_submission.mock_calls), 2) + + @classmethod + def tearDownClass(cls): + if os.path.exists("tmp_post_enhc"): + shutil.rmtree("tmp_post_enhc") + + +if __name__ == "__main__": + unittest.main() \ No newline at end of file diff --git a/tests/test_post_res.py b/tests/test_post_res.py new file mode 100644 index 00000000..b8bfac8b --- /dev/null +++ b/tests/test_post_res.py @@ -0,0 +1,71 @@ +from context import rid +import unittest, mock, os, shutil +from rid.resMD import post_res +import numpy as np + + +def create_file(file_path, content=None): + fp = open(file_path, 'w') + if content is not None: + fp.write(str(content)) + fp.close() + +class TestPostRes(unittest.TestCase): + @classmethod + def setUpClass(cls): + cwd = os.getcwd() + if os.path.exists("tmp_post_res"): + shutil.rmtree("tmp_post_res") + os.makedirs("tmp_post_res/iter.000000/01.resMD") + os.makedirs("tmp_post_res/iter.000001/01.resMD") + + def setUp(self): + self.json_file = "benchmark_json/rid.json" + self.base_dir = os.path.abspath("tmp_post_res") + self.cv_file = "benchmark_json/cv_post_res.json" + self.machine = "benchmark_json/machine.json" + self.cwd = os.getcwd() + pass + + @mock.patch("rid.resMD.cal_cv_dim", return_value=[2,0]) + @mock.patch("rid.resMD.Submission") + @mock.patch("rid.resMD.Task") + def test_post_res_iter0(self, mock_task, mock_submission, mock_cv): + for ii in range(2): + os.mkdir("tmp_post_res/iter.000000/01.resMD/{:03d}".format(ii)) + create_file("tmp_post_res/iter.000000/01.resMD/{:03d}/centers.out".format(ii), content="2.946328 -1.677528") + create_file("tmp_post_res/iter.000000/01.resMD/{:03d}/force.out".format(ii), content="-7.6350055432e+00 -5.7704534368e+00") + + post_res(0, self.json_file, self.machine, self.cv_file, base_dir=self.base_dir) + for ii in range(2): + args_1 = { + 'command': "python3 /home/dongdong/wyz/rid-kit/rid/lib/cmpf.py -c 2", + 'task_work_path': "{:03d}".format(ii), + 'outlog': 'cmpf.log', + 'errlog': 'cmpf.log' + } + for key in args_1.keys(): + self.assertEqual(set(mock_task.call_args_list[ii][1][key].split()), set(args_1[key].split())) + self.assertTrue(os.path.exists("tmp_post_res/iter.000000/01.resMD/data.raw")) + self.assertEqual(mock_task.call_count, 2) + self.assertEqual(mock_submission.call_count, 1) + self.assertEqual(len(mock_submission.mock_calls), 2) + + @mock.patch("rid.resMD.cal_cv_dim") + @mock.patch("rid.resMD.Submission") + @mock.patch("rid.resMD.Task") + def test_post_res_iter1(self, mock_task, mock_submission, mock_cv): + post_res(1, self.json_file, self.machine, self.cv_file, base_dir=self.base_dir) + self.assertTrue(os.path.exists("tmp_post_res/iter.000001/01.resMD/data.raw")) + mock_task.assert_not_called() + mock_submission.assert_not_called() + mock_cv.assert_not_called() + + @classmethod + def tearDownClass(cls): + if os.path.exists("tmp_post_res"): + shutil.rmtree("tmp_post_res") + + +if __name__ == "__main__": + unittest.main() \ No newline at end of file diff --git a/tests/test_run_enhc.py b/tests/test_run_enhc.py new file mode 100644 index 00000000..e28a546a --- /dev/null +++ b/tests/test_run_enhc.py @@ -0,0 +1,88 @@ +from context import rid +import unittest, mock, os, shutil +from rid.enhcMD import run_enhc + + +class TestRunEnhc(unittest.TestCase): + @classmethod + def setUpClass(cls): + if os.path.exists("test_case/case_run_enhc"): + shutil.rmtree("test_case/case_run_enhc") + os.mkdir("test_case/case_run_enhc") + os.chdir("test_case/case_run_enhc") + for ii in range(2): + os.mkdir("iter.{:06d}".format(ii)) + os.mkdir("iter.{:06d}/00.enhcMD".format(ii)) + for jj in range(2): + os.mkdir("iter.{:06d}/00.enhcMD/{:03d}".format(ii, jj)) + if ii > 0: + open("iter.{:06d}/00.enhcMD/{:03d}/graph.pb".format(ii, jj), 'w').close() + os.chdir("../..") + + + def setUp(self): + self.json_file = "benchmark_json/rid.json" + self.machine_json = "benchmark_json/machine.json" + self.base_dir = os.path.abspath("test_case/case_run_enhc") + pass + + @mock.patch("rid.enhcMD.Submission") + @mock.patch("rid.enhcMD.Task") + def test_run_enhc_iter0(self, mock_task, mock_submission): + run_enhc(0, self.json_file,self.machine_json, self.base_dir) + self.assertEqual(mock_task.call_count, 4) + for ii in range(2): + args_1 = { + 'command': "gmx grompp -maxwarn 1 1> gmx_grompp.log 2> gmx_grompp.log", + 'task_work_path': "{:03d}".format(ii), + 'outlog': 'gmx_grompp.log', + 'errlog': 'gmx_grompp.log' + } + for key in args_1.keys(): + self.assertEqual(set(mock_task.call_args_list[ii][1][key].split()), set(args_1[key].split())) + for ii in range(2): + args_2 = { + 'command': "gmx mdrun -ntmpi 1 -nt 8 -plumed plumed.bf.dat 1> gmx_mdrun.log 2> gmx_mdrun.log", + 'task_work_path': "{:03d}".format(ii), + 'outlog': 'gmx_mdrun.log', + 'errlog': 'gmx_mdrun.log' + } + for key in args_1.keys(): + self.assertEqual(set(mock_task.call_args_list[ii+2][1][key].split()), set(args_2[key].split())) + self.assertEqual(mock_submission.call_count, 2) + self.assertEqual(len(mock_submission.mock_calls), 4) + + @mock.patch("rid.enhcMD.Submission") + @mock.patch("rid.enhcMD.Task") + def test_run_enhc_iter1(self, mock_task, mock_submission): + run_enhc(1, self.json_file,self.machine_json, self.base_dir) + self.assertEqual(mock_task.call_count, 4) + for ii in range(2): + args_1 = { + 'command': "gmx grompp -maxwarn 1 1> gmx_grompp.log 2> gmx_grompp.log", + 'task_work_path': "{:03d}".format(ii), + 'outlog': 'gmx_grompp.log', + 'errlog': 'gmx_grompp.log' + } + for key in args_1.keys(): + self.assertEqual(set(mock_task.call_args_list[ii][1][key].split()), set(args_1[key].split())) + for ii in range(2): + args_2 = { + 'command': "gmx mdrun -ntmpi 1 -nt 8 -plumed plumed.dat 1> gmx_mdrun.log 2> gmx_mdrun.log", + 'task_work_path': "{:03d}".format(ii), + 'outlog': 'gmx_mdrun.log', + 'errlog': 'gmx_mdrun.log' + } + for key in args_1.keys(): + self.assertEqual(set(mock_task.call_args_list[ii+2][1][key].split()), set(args_2[key].split())) + self.assertEqual(mock_submission.call_count, 2) + self.assertEqual(len(mock_submission.mock_calls), 4) + + @classmethod + def tearDownClass(cls): + if os.path.exists("test_case/case_run_enhc"): + shutil.rmtree("test_case/case_run_enhc") + + +if __name__ == "__main__": + unittest.main() \ No newline at end of file diff --git a/tests/test_run_res.py b/tests/test_run_res.py new file mode 100644 index 00000000..df560908 --- /dev/null +++ b/tests/test_run_res.py @@ -0,0 +1,60 @@ +from context import rid +import unittest, mock, os, shutil +from rid.resMD import run_res + +class TestRunRes(unittest.TestCase): + @classmethod + def setUpClass(cls): + if os.path.exists("test_case/case_run_res"): + shutil.rmtree("test_case/case_run_res") + os.mkdir("test_case/case_run_res") + os.chdir("test_case/case_run_res") + iter_idx = 1 + os.mkdir("iter.{:06d}".format(iter_idx)) + os.mkdir("iter.{:06d}/01.resMD".format(iter_idx)) + for jj in range(2): + os.mkdir("iter.{:06d}/01.resMD/{:03d}".format(iter_idx, jj)) + os.chdir("../..") + + + def setUp(self): + self.json_file = "benchmark_json/rid.json" + self.base_dir = os.path.abspath("test_case/case_run_res") + self.machine_json = "benchmark_json/machine.json" + pass + + @mock.patch("rid.resMD.Submission") + @mock.patch("rid.resMD.Task") + def test_run_res_iter0(self, mock_task, mock_submission): + run_res(1, self.json_file,self.machine_json, self.base_dir) + # print(input("123456")) + for ii in range(2): + args_1 = { + 'command': "gmx grompp -maxwarn 1 1> gmx_grompp.log 2> gmx_grompp.log", + 'task_work_path': "{:03d}".format(ii), + 'outlog': 'gmx_grompp.log', + 'errlog': 'gmx_grompp.log' + } + for key in args_1.keys(): + self.assertEqual(set(mock_task.call_args_list[ii][1][key].split()), set(args_1[key].split())) + for ii in range(2): + args_2 = { + 'command': "gmx mdrun -ntmpi 1 -nt 8 -plumed plumed.res.dat 1> gmx_mdrun.log 2> gmx_mdrun.log", + 'task_work_path': "{:03d}".format(ii), + 'outlog': 'gmx_mdrun.log', + 'errlog': 'gmx_mdrun.log' + } + for key in args_1.keys(): + self.assertEqual(set(mock_task.call_args_list[ii+2][1][key].split()), set(args_2[key].split())) + self.assertEqual(mock_task.call_count, 4) + self.assertEqual(mock_submission.call_count, 2) + self.assertEqual(len(mock_submission.mock_calls), 4) + + @classmethod + def tearDownClass(cls): + if os.path.exists("test_case/case_run_res"): + shutil.rmtree("test_case/case_run_res") + + +if __name__ == "__main__": + unittest.main() \ No newline at end of file diff --git a/tests/test_run_train.py b/tests/test_run_train.py new file mode 100644 index 00000000..68920b9b --- /dev/null +++ b/tests/test_run_train.py @@ -0,0 +1,94 @@ +from context import rid +import unittest, mock, os, shutil, glob +from rid.train import run_train +from rid.lib.nn import NN_PATH + + +def create_file(file_path, content=None): + fp = open(file_path, 'w') + if content is not None: + fp.write(str(content)) + fp.close() + +def create_path(fpath): + if not os.path.exists(fpath): + os.makedirs(fpath) + +class TestRunTrain(unittest.TestCase): + @classmethod + def setUpClass(cls): + if os.path.exists("tmp_run_train"): + shutil.rmtree("tmp_run_train") + for ii in range(2): + os.makedirs("tmp_run_train/iter.{:06d}/02.train/data".format(ii)) + create_file("tmp_run_train/iter.{:06d}/02.train/data/data.raw".format(ii), content = ii) + for jj in range(2): + os.makedirs("tmp_run_train/iter.{:06d}/02.train/{:03d}".format(ii, jj)) + + def setUp(self): + self.json_file = "benchmark_json/rid_test_train.json" + self.base_dir = os.path.abspath("tmp_run_train") + self.machine_json = "benchmark_json/machine.json" + self.cv_file = "benchmark_json/cv.json" + if len(glob.glob("tmp_run_train/iter.000000/02.train/[0-9]*[0-9]/graph.pb")) < 2: + create_file("tmp_run_train/iter.000000/02.train/000/graph.pb") + create_file("tmp_run_train/iter.000000/02.train/001/graph.pb") + + + @mock.patch("rid.train.cal_cv_dim", return_value=[10, 10]) + @mock.patch("rid.train.Submission") + @mock.patch("rid.train.Task") + def test_run_train_raw(self, mock_task, mock_submission, mock_cv): + graph_file = glob.glob("tmp_run_train/iter.000000/02.train/*.pb") + if len(graph_file) > 0: + for ff in graph_file: + os.remove(ff) + create_file("tmp_run_train/iter.000000/02.train/data/data.new.raw", content = 0) + run_train(0, self.json_file, self.machine_json, self.cv_file, self.base_dir) + self.assertEqual(mock_task.call_count, 4) + for ii in range(2): + args_1 = { + 'command': "python3 {}/train.py -t 8 --resnet -n 10 11 12 13 -c 10 10 -b 128 -e 2000 -l 0.0008 --decay-steps 120 --decay-rate 0.96 1> train.log 2> train.log".format(NN_PATH), + 'task_work_path': "{:03d}".format(ii), + 'outlog': 'train.log', + 'errlog': 'train.log' + } + for key in args_1.keys(): + self.assertEqual(set(mock_task.call_args_list[ii][1][key].split()), set(args_1[key].split())) + for ii in range(2): + args_2 = { + 'command': "python3 {}/freeze.py -o graph.pb 1> freeze.log 2> freeze.log".format(NN_PATH), + 'task_work_path': "{:03d}".format(ii), + 'outlog': 'freeze.log', + 'errlog': 'freeze.log' + } + for key in args_1.keys(): + self.assertEqual(set(mock_task.call_args_list[ii+2][1][key].split()), set(args_2[key].split())) + self.assertEqual(mock_submission.call_count, 2) + self.assertEqual(len(mock_submission.mock_calls), 4) + graph_file = glob.glob("tmp_run_train/iter.000000/02.train/*.pb") + self.assertEqual(len(graph_file), 2) + + @mock.patch("rid.train.cal_cv_dim") + @mock.patch("rid.train.Submission") + @mock.patch("rid.train.Task") + def test_run_train_new(self, mock_task, mock_submission, mock_cv): + if len(glob.glob("tmp_run_train/iter.000000/02.train/*.pb")) < 2: + create_file("tmp_run_train/iter.000000/02.train/graph.000.pb") + create_file("tmp_run_train/iter.000000/02.train/graph.001.pb") + create_file("tmp_run_train/iter.000001/02.train/data/data.new.raw", content=None) + run_train(1, self.json_file, self.machine_json, self.cv_file, self.base_dir) + mock_task.assert_not_called() + mock_submission.assert_not_called() + mock_cv.assert_not_called() + graph_file = glob.glob("tmp_run_train/iter.000001/02.train/*.pb") + self.assertEqual(len(graph_file), 2) + + @classmethod + def tearDownClass(cls): + if os.path.exists("tmp_run_train"): + shutil.rmtree("tmp_run_train") + + +if __name__ == "__main__": + unittest.main() \ No newline at end of file From 2c4e36eac9ef7c663ecea4765887d90670e55501 Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Thu, 27 May 2021 02:02:09 +0800 Subject: [PATCH 25/93] Update README.md --- README.md | 121 +++++++++++++++++++++++++++++++++++++++++++----------- 1 file changed, 96 insertions(+), 25 deletions(-) diff --git a/README.md b/README.md index 0913c483..0a663b27 100644 --- a/README.md +++ b/README.md @@ -1,19 +1,38 @@ -# Rid-kit -## Introduction +# Rid-kit +## 0. **Content** + +* 1. [Introduction](#Introduction) +* 2. [Installation](#Installation) + * 2.1. [Environment installation](#Environmentinstallation) + * 2.2. [Install rid package](#Installridpackage) +* 3. [Quick Start](#QuickStart) + * 3.1. [CV selection](#CVselection) + * 3.2. [Dispatching](#Dispatching) + * 3.2.1. [Batch Job](#BatchJob) + * 3.2.2. [Local Job](#LocalJob) +* 4. [Main procedure of RiD](#MainprocedureofRiD) + * 4.1. [a. Biased MD](#a.BiasedMD) + * 4.2. [b. Restrained MD](#b.RestrainedMD) + * 4.3. [c. Neuro network training](#c.Neuronetworktraining) +* 5. [RiD settings](#RiDsettings) + * 5.1. [rid.json](#rid.json) + + +## 1. **Introduction** Rid-kit is a python package for enhanced sampling via RiD(Reinforced Dynamics) method. -## Installation +## 2. **Installation** -#### Environment installation +### 2.1. **Environment installation** -1, Install python and tensorflow (version<=1.15) +#### **Install python and tensorflow** (version<=1.15) -2, Install tensorflow's C++ interface +#### **Install tensorflow's C++ interface** The tensorflow's C++ interface will be compiled from the source code, can be found [here](https://github.com/deepmodeling/deepmd-kit/blob/master/doc/install-tf.1.8.md). -3, Install plumed2.5.2 +#### **Install plumed2.5.2** ```bash tar -xvzf plumed-2.5.2.tgz @@ -33,7 +52,7 @@ export INCLUDE=$PLUMED2_HOME/include:$INCLUDE export PLUMED_KERNEL=/home/dongdong/software/plumed252/lib/libplumedKernel.so ``` -4, Install gromacs 2019.2 +#### **Install gromacs 2019.2** ```bash tar -xzvf gromacs-2019.2.tar.gz @@ -50,7 +69,7 @@ Set the bashrc source /software/GMX20192plumed/bin/GMXRC.bash ``` -5, Install dpdispatcher +#### **Install dpdispatcher** ``` git clone https://github.com/deepmodeling/dpdispatcher.git cd dpdispatcher @@ -58,7 +77,7 @@ python setup.py install ``` dpdispatcher is a tool for job submitting. - +### 2.2. **Install rid package** Now you have all dependence of RiD (Gromacs, Tensorflow and a conda environment). ~~~bash cd rit-kit @@ -68,13 +87,18 @@ Open python, try `import rid`. Installation finishs successfully if you get no error. -## Quick Start -We offer a simple but complete example in `rid-kit/examples` +## 3. **Quick Start** +We offer a simple but complete example in `rid-kit/examples`. RiD process can run either on batch or locally. -Try: +if running locally, please try: +```bash +cd examples +python main.py jsons/rid.json -c jsons/cv.json -s jsons/local.json -i ./mol -o ./test_examples +``` +if running on batch, please try: ```bash cd examples -python main.py rid.json -c cv.json -s machine.json -i ./mol -o ./test_examples +python main.py jsons/rid.json -c jsons/cv.json -s jsons/machine.json -i ./mol -o ./test_examples ``` To begin with, you should offer a rid parameters file(rid.json), a CV file(cv.json), a machine configuration file(machine.json) and a folder(mol/) containing initial conformation files in detail, and the number of conformation files should be equal to the number of walkers for parallel. @@ -85,14 +109,63 @@ The process of running will be recorded in `(work_path)/recoord.txt` in which it However, if there is NOT a record file in the working path, the whole process will restrat at the very beginning. The old one will become a back-up folder as `old_folder.bk000`. -### CV selection -In this version, the user can choose the dihedral angles as CVs. rid-kit will remove the dihedral angles of the end of the proteins automatically. In the CV file(`cv.json`), the user can write the index of the selected residues, the two dihedral angle ($\psi$ and $\phi$) will be both setted as the CV. +### 3.1. **CV selection** +In this version, the users can choose the dihedral angles as CVs. rid-kit will remove the dihedral angles of the end of the proteins automatically. In the CV file(`cv.json`), the users can write the indexes of the selected residues, the two dihedral angles ($\psi$ and $\phi$) will be both setted as the CVs. -Plumed will output all selected angles in every md process, the user can find them in `work_path/iter.0000xx/00.enhcMD/00x/plm.out`, file `angle.rad.out` in the same path is a copy but removing the frame index. +Plumed will output all selected angles during every md process, and the users can find them in `work_path/iter.0000xx/00.enhcMD/00x/plm.out`, file `angle.rad.out` in the same path is a copy but removing the frame indexes. We will add more features for users to select more different (and customed) CVs. -## Main procedure of RiD +### 3.2. **Dispatching** +Every task of RiD can be assigned to either compute nodes or local machine, which can be achived in machine configuration file(for instance, `machine.json or local.json`). These settings give the messages of users to `dpdispatcher` whcih can automatically distribute resources. + +#### 3.2.1. **Batch Job** +If you want to submit jobs to dispatchng system, like Slurm or PBS, please follow settings like this: +```json + "enhcMD": { + "batch":{ + "batch_type": "slurm", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": "GPU_2080Ti", + "number_node": 1, + "cpu_per_node": 8, + "gpu_per_node": 1, + "group_size": 1, + "if_cuda_multi_devices": false + } + }, +``` +`"enhcMD"` represents the name of your job. Key `"batch"` decides where the jobs run, as for batch jobs, set `batch_type=your_dispatching_system`. Key `"resources"` means the resource you apply from the dispatching system. `"group_size"` is the size of each group of tasks which you have submitted, for example, you have 20 Tasks(a command, a Task, like `"gmx mdrun"`) and have `group_size = 10`, then the program will submit `20/10=2` Jobs to the dispatching system for parallel running, and each Job contains 10 Tasks(commands) going sequentially. At last, `"if_cuda_multi_devices"` can help assign tasks to one GPU. + +[TOC] +#### 3.2.2. **Local Job** +If you want to run jobs locally, please follow settings like this: +```json + "cmpf": { + "batch":{ + "batch_type": "shell", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": null, + "number_node": null, + "cpu_per_node": null, + "gpu_per_node": 0, + "group_size": 1000 + } + }, +``` +Just set `batch_type` to `shell`. When you submit jobs to local machine, some keys(`"queue_name", "number_node", "cpu_per_node"`) become unnecessary. In these cases, local machine will use full resource to carry out commands by default. If you have a quite large `group_size`, it will be the same as you run the command in a new shell. + +By adjusting these settings, the users can assign any task to anywhere. + +## 4. **Main procedure of RiD** RiD will run in iterations. Every iteration contains tasks below: @@ -100,15 +173,15 @@ RiD will run in iterations. Every iteration contains tasks below: 2. Restrained MD; 3. Training neuro network. -#### a. Biased MD +#### 4.1. a. **Biased MD** Just like Metadynamics, RiD will sample based on a bias potential given by NN models. A uncertainty indicator will direct the process of adding bias potential. -#### b. Restrained MD +#### 4.2. b. **Restrained MD** This procedure will calculate mean force based on the sampling results, which can generate data set for training. -#### c. Neuro network training +#### 4.3. c. **Neuro network training** A fully connected NN will be trained via sampling data. This network will generate a map from selected CV to free energy. @@ -117,9 +190,7 @@ A more detail description of RiD is published now, please see: > J. Chem. Phys. **148**, 124113 (2018); https://doi.org/10.1063/1.5019675 - - # RiD settings - +## 5. **RiD settingss** Two necessary json files are required to get start a RiD procedure. @@ -127,7 +198,7 @@ Two necessary json files are required to get start a RiD procedure. 1. rid.json for configuration of simulation. 2. cv.json for specifying CV. -### rid.json +### 5.1. **rid.json** **General setting** From b133cf1b7b85090821575641f7eb69bd968ea33e Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Thu, 27 May 2021 02:02:09 +0800 Subject: [PATCH 26/93] Update README.md --- README.md | 121 +++++++++++++++++++++++++++++++++++++++++++----------- 1 file changed, 96 insertions(+), 25 deletions(-) diff --git a/README.md b/README.md index 0913c483..0a663b27 100644 --- a/README.md +++ b/README.md @@ -1,19 +1,38 @@ -# Rid-kit -## Introduction +# Rid-kit +## 0. **Content** + +* 1. [Introduction](#Introduction) +* 2. [Installation](#Installation) + * 2.1. [Environment installation](#Environmentinstallation) + * 2.2. [Install rid package](#Installridpackage) +* 3. [Quick Start](#QuickStart) + * 3.1. [CV selection](#CVselection) + * 3.2. [Dispatching](#Dispatching) + * 3.2.1. [Batch Job](#BatchJob) + * 3.2.2. [Local Job](#LocalJob) +* 4. [Main procedure of RiD](#MainprocedureofRiD) + * 4.1. [a. Biased MD](#a.BiasedMD) + * 4.2. [b. Restrained MD](#b.RestrainedMD) + * 4.3. [c. Neuro network training](#c.Neuronetworktraining) +* 5. [RiD settings](#RiDsettings) + * 5.1. [rid.json](#rid.json) + + +## 1. **Introduction** Rid-kit is a python package for enhanced sampling via RiD(Reinforced Dynamics) method. -## Installation +## 2. **Installation** -#### Environment installation +### 2.1. **Environment installation** -1, Install python and tensorflow (version<=1.15) +#### **Install python and tensorflow** (version<=1.15) -2, Install tensorflow's C++ interface +#### **Install tensorflow's C++ interface** The tensorflow's C++ interface will be compiled from the source code, can be found [here](https://github.com/deepmodeling/deepmd-kit/blob/master/doc/install-tf.1.8.md). -3, Install plumed2.5.2 +#### **Install plumed2.5.2** ```bash tar -xvzf plumed-2.5.2.tgz @@ -33,7 +52,7 @@ export INCLUDE=$PLUMED2_HOME/include:$INCLUDE export PLUMED_KERNEL=/home/dongdong/software/plumed252/lib/libplumedKernel.so ``` -4, Install gromacs 2019.2 +#### **Install gromacs 2019.2** ```bash tar -xzvf gromacs-2019.2.tar.gz @@ -50,7 +69,7 @@ Set the bashrc source /software/GMX20192plumed/bin/GMXRC.bash ``` -5, Install dpdispatcher +#### **Install dpdispatcher** ``` git clone https://github.com/deepmodeling/dpdispatcher.git cd dpdispatcher @@ -58,7 +77,7 @@ python setup.py install ``` dpdispatcher is a tool for job submitting. - +### 2.2. **Install rid package** Now you have all dependence of RiD (Gromacs, Tensorflow and a conda environment). ~~~bash cd rit-kit @@ -68,13 +87,18 @@ Open python, try `import rid`. Installation finishs successfully if you get no error. -## Quick Start -We offer a simple but complete example in `rid-kit/examples` +## 3. **Quick Start** +We offer a simple but complete example in `rid-kit/examples`. RiD process can run either on batch or locally. -Try: +if running locally, please try: +```bash +cd examples +python main.py jsons/rid.json -c jsons/cv.json -s jsons/local.json -i ./mol -o ./test_examples +``` +if running on batch, please try: ```bash cd examples -python main.py rid.json -c cv.json -s machine.json -i ./mol -o ./test_examples +python main.py jsons/rid.json -c jsons/cv.json -s jsons/machine.json -i ./mol -o ./test_examples ``` To begin with, you should offer a rid parameters file(rid.json), a CV file(cv.json), a machine configuration file(machine.json) and a folder(mol/) containing initial conformation files in detail, and the number of conformation files should be equal to the number of walkers for parallel. @@ -85,14 +109,63 @@ The process of running will be recorded in `(work_path)/recoord.txt` in which it However, if there is NOT a record file in the working path, the whole process will restrat at the very beginning. The old one will become a back-up folder as `old_folder.bk000`. -### CV selection -In this version, the user can choose the dihedral angles as CVs. rid-kit will remove the dihedral angles of the end of the proteins automatically. In the CV file(`cv.json`), the user can write the index of the selected residues, the two dihedral angle ($\psi$ and $\phi$) will be both setted as the CV. +### 3.1. **CV selection** +In this version, the users can choose the dihedral angles as CVs. rid-kit will remove the dihedral angles of the end of the proteins automatically. In the CV file(`cv.json`), the users can write the indexes of the selected residues, the two dihedral angles ($\psi$ and $\phi$) will be both setted as the CVs. -Plumed will output all selected angles in every md process, the user can find them in `work_path/iter.0000xx/00.enhcMD/00x/plm.out`, file `angle.rad.out` in the same path is a copy but removing the frame index. +Plumed will output all selected angles during every md process, and the users can find them in `work_path/iter.0000xx/00.enhcMD/00x/plm.out`, file `angle.rad.out` in the same path is a copy but removing the frame indexes. We will add more features for users to select more different (and customed) CVs. -## Main procedure of RiD +### 3.2. **Dispatching** +Every task of RiD can be assigned to either compute nodes or local machine, which can be achived in machine configuration file(for instance, `machine.json or local.json`). These settings give the messages of users to `dpdispatcher` whcih can automatically distribute resources. + +#### 3.2.1. **Batch Job** +If you want to submit jobs to dispatchng system, like Slurm or PBS, please follow settings like this: +```json + "enhcMD": { + "batch":{ + "batch_type": "slurm", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": "GPU_2080Ti", + "number_node": 1, + "cpu_per_node": 8, + "gpu_per_node": 1, + "group_size": 1, + "if_cuda_multi_devices": false + } + }, +``` +`"enhcMD"` represents the name of your job. Key `"batch"` decides where the jobs run, as for batch jobs, set `batch_type=your_dispatching_system`. Key `"resources"` means the resource you apply from the dispatching system. `"group_size"` is the size of each group of tasks which you have submitted, for example, you have 20 Tasks(a command, a Task, like `"gmx mdrun"`) and have `group_size = 10`, then the program will submit `20/10=2` Jobs to the dispatching system for parallel running, and each Job contains 10 Tasks(commands) going sequentially. At last, `"if_cuda_multi_devices"` can help assign tasks to one GPU. + +[TOC] +#### 3.2.2. **Local Job** +If you want to run jobs locally, please follow settings like this: +```json + "cmpf": { + "batch":{ + "batch_type": "shell", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": null, + "number_node": null, + "cpu_per_node": null, + "gpu_per_node": 0, + "group_size": 1000 + } + }, +``` +Just set `batch_type` to `shell`. When you submit jobs to local machine, some keys(`"queue_name", "number_node", "cpu_per_node"`) become unnecessary. In these cases, local machine will use full resource to carry out commands by default. If you have a quite large `group_size`, it will be the same as you run the command in a new shell. + +By adjusting these settings, the users can assign any task to anywhere. + +## 4. **Main procedure of RiD** RiD will run in iterations. Every iteration contains tasks below: @@ -100,15 +173,15 @@ RiD will run in iterations. Every iteration contains tasks below: 2. Restrained MD; 3. Training neuro network. -#### a. Biased MD +#### 4.1. a. **Biased MD** Just like Metadynamics, RiD will sample based on a bias potential given by NN models. A uncertainty indicator will direct the process of adding bias potential. -#### b. Restrained MD +#### 4.2. b. **Restrained MD** This procedure will calculate mean force based on the sampling results, which can generate data set for training. -#### c. Neuro network training +#### 4.3. c. **Neuro network training** A fully connected NN will be trained via sampling data. This network will generate a map from selected CV to free energy. @@ -117,9 +190,7 @@ A more detail description of RiD is published now, please see: > J. Chem. Phys. **148**, 124113 (2018); https://doi.org/10.1063/1.5019675 - - # RiD settings - +## 5. **RiD settingss** Two necessary json files are required to get start a RiD procedure. @@ -127,7 +198,7 @@ Two necessary json files are required to get start a RiD procedure. 1. rid.json for configuration of simulation. 2. cv.json for specifying CV. -### rid.json +### 5.1. **rid.json** **General setting** From 1bfd1059ca44a9803de60e0971500c55d1ebf667 Mon Sep 17 00:00:00 2001 From: Dead-fisher <1800011721@pku.edu.cn> Date: Thu, 27 May 2021 02:03:40 +0800 Subject: [PATCH 27/93] new README.md --- README.md | 121 ++++++++++++++++++++++++++++++-------- examples/main.py | 3 +- rid/template/cv.json | 2 +- rid/template/machine.json | 101 ++++++++++++++++++++++--------- rid/template/rid.json | 2 + 5 files changed, 173 insertions(+), 56 deletions(-) diff --git a/README.md b/README.md index 0913c483..0a663b27 100644 --- a/README.md +++ b/README.md @@ -1,19 +1,38 @@ -# Rid-kit -## Introduction +# Rid-kit +## 0. **Content** + +* 1. [Introduction](#Introduction) +* 2. [Installation](#Installation) + * 2.1. [Environment installation](#Environmentinstallation) + * 2.2. [Install rid package](#Installridpackage) +* 3. [Quick Start](#QuickStart) + * 3.1. [CV selection](#CVselection) + * 3.2. [Dispatching](#Dispatching) + * 3.2.1. [Batch Job](#BatchJob) + * 3.2.2. [Local Job](#LocalJob) +* 4. [Main procedure of RiD](#MainprocedureofRiD) + * 4.1. [a. Biased MD](#a.BiasedMD) + * 4.2. [b. Restrained MD](#b.RestrainedMD) + * 4.3. [c. Neuro network training](#c.Neuronetworktraining) +* 5. [RiD settings](#RiDsettings) + * 5.1. [rid.json](#rid.json) + + +## 1. **Introduction** Rid-kit is a python package for enhanced sampling via RiD(Reinforced Dynamics) method. -## Installation +## 2. **Installation** -#### Environment installation +### 2.1. **Environment installation** -1, Install python and tensorflow (version<=1.15) +#### **Install python and tensorflow** (version<=1.15) -2, Install tensorflow's C++ interface +#### **Install tensorflow's C++ interface** The tensorflow's C++ interface will be compiled from the source code, can be found [here](https://github.com/deepmodeling/deepmd-kit/blob/master/doc/install-tf.1.8.md). -3, Install plumed2.5.2 +#### **Install plumed2.5.2** ```bash tar -xvzf plumed-2.5.2.tgz @@ -33,7 +52,7 @@ export INCLUDE=$PLUMED2_HOME/include:$INCLUDE export PLUMED_KERNEL=/home/dongdong/software/plumed252/lib/libplumedKernel.so ``` -4, Install gromacs 2019.2 +#### **Install gromacs 2019.2** ```bash tar -xzvf gromacs-2019.2.tar.gz @@ -50,7 +69,7 @@ Set the bashrc source /software/GMX20192plumed/bin/GMXRC.bash ``` -5, Install dpdispatcher +#### **Install dpdispatcher** ``` git clone https://github.com/deepmodeling/dpdispatcher.git cd dpdispatcher @@ -58,7 +77,7 @@ python setup.py install ``` dpdispatcher is a tool for job submitting. - +### 2.2. **Install rid package** Now you have all dependence of RiD (Gromacs, Tensorflow and a conda environment). ~~~bash cd rit-kit @@ -68,13 +87,18 @@ Open python, try `import rid`. Installation finishs successfully if you get no error. -## Quick Start -We offer a simple but complete example in `rid-kit/examples` +## 3. **Quick Start** +We offer a simple but complete example in `rid-kit/examples`. RiD process can run either on batch or locally. -Try: +if running locally, please try: +```bash +cd examples +python main.py jsons/rid.json -c jsons/cv.json -s jsons/local.json -i ./mol -o ./test_examples +``` +if running on batch, please try: ```bash cd examples -python main.py rid.json -c cv.json -s machine.json -i ./mol -o ./test_examples +python main.py jsons/rid.json -c jsons/cv.json -s jsons/machine.json -i ./mol -o ./test_examples ``` To begin with, you should offer a rid parameters file(rid.json), a CV file(cv.json), a machine configuration file(machine.json) and a folder(mol/) containing initial conformation files in detail, and the number of conformation files should be equal to the number of walkers for parallel. @@ -85,14 +109,63 @@ The process of running will be recorded in `(work_path)/recoord.txt` in which it However, if there is NOT a record file in the working path, the whole process will restrat at the very beginning. The old one will become a back-up folder as `old_folder.bk000`. -### CV selection -In this version, the user can choose the dihedral angles as CVs. rid-kit will remove the dihedral angles of the end of the proteins automatically. In the CV file(`cv.json`), the user can write the index of the selected residues, the two dihedral angle ($\psi$ and $\phi$) will be both setted as the CV. +### 3.1. **CV selection** +In this version, the users can choose the dihedral angles as CVs. rid-kit will remove the dihedral angles of the end of the proteins automatically. In the CV file(`cv.json`), the users can write the indexes of the selected residues, the two dihedral angles ($\psi$ and $\phi$) will be both setted as the CVs. -Plumed will output all selected angles in every md process, the user can find them in `work_path/iter.0000xx/00.enhcMD/00x/plm.out`, file `angle.rad.out` in the same path is a copy but removing the frame index. +Plumed will output all selected angles during every md process, and the users can find them in `work_path/iter.0000xx/00.enhcMD/00x/plm.out`, file `angle.rad.out` in the same path is a copy but removing the frame indexes. We will add more features for users to select more different (and customed) CVs. -## Main procedure of RiD +### 3.2. **Dispatching** +Every task of RiD can be assigned to either compute nodes or local machine, which can be achived in machine configuration file(for instance, `machine.json or local.json`). These settings give the messages of users to `dpdispatcher` whcih can automatically distribute resources. + +#### 3.2.1. **Batch Job** +If you want to submit jobs to dispatchng system, like Slurm or PBS, please follow settings like this: +```json + "enhcMD": { + "batch":{ + "batch_type": "slurm", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": "GPU_2080Ti", + "number_node": 1, + "cpu_per_node": 8, + "gpu_per_node": 1, + "group_size": 1, + "if_cuda_multi_devices": false + } + }, +``` +`"enhcMD"` represents the name of your job. Key `"batch"` decides where the jobs run, as for batch jobs, set `batch_type=your_dispatching_system`. Key `"resources"` means the resource you apply from the dispatching system. `"group_size"` is the size of each group of tasks which you have submitted, for example, you have 20 Tasks(a command, a Task, like `"gmx mdrun"`) and have `group_size = 10`, then the program will submit `20/10=2` Jobs to the dispatching system for parallel running, and each Job contains 10 Tasks(commands) going sequentially. At last, `"if_cuda_multi_devices"` can help assign tasks to one GPU. + +[TOC] +#### 3.2.2. **Local Job** +If you want to run jobs locally, please follow settings like this: +```json + "cmpf": { + "batch":{ + "batch_type": "shell", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": null, + "number_node": null, + "cpu_per_node": null, + "gpu_per_node": 0, + "group_size": 1000 + } + }, +``` +Just set `batch_type` to `shell`. When you submit jobs to local machine, some keys(`"queue_name", "number_node", "cpu_per_node"`) become unnecessary. In these cases, local machine will use full resource to carry out commands by default. If you have a quite large `group_size`, it will be the same as you run the command in a new shell. + +By adjusting these settings, the users can assign any task to anywhere. + +## 4. **Main procedure of RiD** RiD will run in iterations. Every iteration contains tasks below: @@ -100,15 +173,15 @@ RiD will run in iterations. Every iteration contains tasks below: 2. Restrained MD; 3. Training neuro network. -#### a. Biased MD +#### 4.1. a. **Biased MD** Just like Metadynamics, RiD will sample based on a bias potential given by NN models. A uncertainty indicator will direct the process of adding bias potential. -#### b. Restrained MD +#### 4.2. b. **Restrained MD** This procedure will calculate mean force based on the sampling results, which can generate data set for training. -#### c. Neuro network training +#### 4.3. c. **Neuro network training** A fully connected NN will be trained via sampling data. This network will generate a map from selected CV to free energy. @@ -117,9 +190,7 @@ A more detail description of RiD is published now, please see: > J. Chem. Phys. **148**, 124113 (2018); https://doi.org/10.1063/1.5019675 - - # RiD settings - +## 5. **RiD settingss** Two necessary json files are required to get start a RiD procedure. @@ -127,7 +198,7 @@ Two necessary json files are required to get start a RiD procedure. 1. rid.json for configuration of simulation. 2. cv.json for specifying CV. -### rid.json +### 5.1. **rid.json** **General setting** diff --git a/examples/main.py b/examples/main.py index 1aaa3ca1..e5016106 100644 --- a/examples/main.py +++ b/examples/main.py @@ -1,3 +1,4 @@ +from context import rid from rid import enhcMD, resMD, train, gen_rid from rid.lib.utils import record_iter, get_checkpoint, make_iter_name import json, os, glob @@ -21,7 +22,7 @@ def main(out_dir, mol_dir, rid_json, machine_json, cv_file, init_model, record_n if sum(checkpoint) < 0: print("prepare gen_rid") - gen_rid.gen_rid (out_dir, mol_dir, rid_json) + gen_rid (out_dir, mol_dir, rid_json) for iter_idx in range(iter_numb): if iter_idx > 0 : diff --git a/rid/template/cv.json b/rid/template/cv.json index 2b9b059e..d6ed0861 100644 --- a/rid/template/cv.json +++ b/rid/template/cv.json @@ -9,7 +9,7 @@ {"name" : ["C"], "resid_shift" : 0}, {"name" : ["N"], "resid_shift" : 1} ] ], - "selected_index": [0, 1, 2, 3, 4, 5, 8], + "selected_index": [0, 1, 2], "alpha_idx_fmt": "%03d", "angle_idx_fmt": "%02d" } diff --git a/rid/template/machine.json b/rid/template/machine.json index 488dd440..43a4ea8b 100644 --- a/rid/template/machine.json +++ b/rid/template/machine.json @@ -1,46 +1,89 @@ { "_comment": "system resources", - "machine_type": "Slurm", - "queue_name": "GPU_2080Ti", - "cleanup": true, + "enhcMD": { - "number_node": 1, - "cpu_per_node": 8, - "gpu_per_node": 1, - "group_size": 1 + "batch":{ + "batch_type": "slurm", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": "GPU_2080Ti", + "number_node": 1, + "cpu_per_node": 8, + "gpu_per_node": 1, + "group_size": 1, + "if_cuda_multi_devices": false + } }, "post_enhc": { - "number_node": 1, - "cpu_per_node": 4, - "gpu_per_node": 0, - "group_size": 1 + "batch":{ + "batch_type": "slurm", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": "GPU_2080Ti", + "number_node": 1, + "cpu_per_node": 4, + "gpu_per_node": 0, + "group_size": 1, + "if_cuda_multi_devices": false + } }, "resMD": { - "number_node": 1, - "cpu_per_node": 8, - "gpu_per_node": 1, - "group_size": 10 + "batch":{ + "batch_type": "slurm", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": "GPU_2080Ti", + "number_node": 1, + "cpu_per_node": 8, + "gpu_per_node": 1, + "group_size": 10, + "if_cuda_multi_devices": false + } }, "cmpf": { - "number_node": 1, - "cpu_per_node": 2, - "gpu_per_node": 0, - "group_size": 1000 + "batch":{ + "batch_type": "shell", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": null, + "number_node": null, + "cpu_per_node": null, + "gpu_per_node": 0, + "group_size": 1000, + "if_cuda_multi_devices": false + } }, "train": { - "number_node": 1, - "cpu_per_node": 8, - "gpu_per_node": 1, - "group_size": 1 - }, - - "if_cuda_multi_devices": false, - "export_sources": [ - "PATH=/home/dongdong/gromacs-dp-rid/bin:$PATH" - ] + "batch":{ + "batch_type": "slurm", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": "GPU_2080Ti", + "number_node": 1, + "cpu_per_node": 8, + "gpu_per_node": 1, + "group_size": 1, + "if_cuda_multi_devices": false + } + } } \ No newline at end of file diff --git a/rid/template/rid.json b/rid/template/rid.json index f13e359c..66ed94dd 100644 --- a/rid/template/rid.json +++ b/rid/template/rid.json @@ -59,6 +59,8 @@ "res_decay_steps": 120, "res_decay_rate": 0.96, "train_thread": 8, + + "cleanup": false, "_comment": "That's all" } From ece1b8d5b2a3752c3dc01ce592d9f66f66477903 Mon Sep 17 00:00:00 2001 From: Dead-fisher <1800011721@pku.edu.cn> Date: Thu, 27 May 2021 02:03:40 +0800 Subject: [PATCH 28/93] new README.md --- README.md | 121 ++++++++++++++++++++++++++++++-------- examples/main.py | 3 +- rid/template/cv.json | 2 +- rid/template/machine.json | 101 ++++++++++++++++++++++--------- rid/template/rid.json | 2 + 5 files changed, 173 insertions(+), 56 deletions(-) diff --git a/README.md b/README.md index 0913c483..0a663b27 100644 --- a/README.md +++ b/README.md @@ -1,19 +1,38 @@ -# Rid-kit -## Introduction +# Rid-kit +## 0. **Content** + +* 1. [Introduction](#Introduction) +* 2. [Installation](#Installation) + * 2.1. [Environment installation](#Environmentinstallation) + * 2.2. [Install rid package](#Installridpackage) +* 3. [Quick Start](#QuickStart) + * 3.1. [CV selection](#CVselection) + * 3.2. [Dispatching](#Dispatching) + * 3.2.1. [Batch Job](#BatchJob) + * 3.2.2. [Local Job](#LocalJob) +* 4. [Main procedure of RiD](#MainprocedureofRiD) + * 4.1. [a. Biased MD](#a.BiasedMD) + * 4.2. [b. Restrained MD](#b.RestrainedMD) + * 4.3. [c. Neuro network training](#c.Neuronetworktraining) +* 5. [RiD settings](#RiDsettings) + * 5.1. [rid.json](#rid.json) + + +## 1. **Introduction** Rid-kit is a python package for enhanced sampling via RiD(Reinforced Dynamics) method. -## Installation +## 2. **Installation** -#### Environment installation +### 2.1. **Environment installation** -1, Install python and tensorflow (version<=1.15) +#### **Install python and tensorflow** (version<=1.15) -2, Install tensorflow's C++ interface +#### **Install tensorflow's C++ interface** The tensorflow's C++ interface will be compiled from the source code, can be found [here](https://github.com/deepmodeling/deepmd-kit/blob/master/doc/install-tf.1.8.md). -3, Install plumed2.5.2 +#### **Install plumed2.5.2** ```bash tar -xvzf plumed-2.5.2.tgz @@ -33,7 +52,7 @@ export INCLUDE=$PLUMED2_HOME/include:$INCLUDE export PLUMED_KERNEL=/home/dongdong/software/plumed252/lib/libplumedKernel.so ``` -4, Install gromacs 2019.2 +#### **Install gromacs 2019.2** ```bash tar -xzvf gromacs-2019.2.tar.gz @@ -50,7 +69,7 @@ Set the bashrc source /software/GMX20192plumed/bin/GMXRC.bash ``` -5, Install dpdispatcher +#### **Install dpdispatcher** ``` git clone https://github.com/deepmodeling/dpdispatcher.git cd dpdispatcher @@ -58,7 +77,7 @@ python setup.py install ``` dpdispatcher is a tool for job submitting. - +### 2.2. **Install rid package** Now you have all dependence of RiD (Gromacs, Tensorflow and a conda environment). ~~~bash cd rit-kit @@ -68,13 +87,18 @@ Open python, try `import rid`. Installation finishs successfully if you get no error. -## Quick Start -We offer a simple but complete example in `rid-kit/examples` +## 3. **Quick Start** +We offer a simple but complete example in `rid-kit/examples`. RiD process can run either on batch or locally. -Try: +if running locally, please try: +```bash +cd examples +python main.py jsons/rid.json -c jsons/cv.json -s jsons/local.json -i ./mol -o ./test_examples +``` +if running on batch, please try: ```bash cd examples -python main.py rid.json -c cv.json -s machine.json -i ./mol -o ./test_examples +python main.py jsons/rid.json -c jsons/cv.json -s jsons/machine.json -i ./mol -o ./test_examples ``` To begin with, you should offer a rid parameters file(rid.json), a CV file(cv.json), a machine configuration file(machine.json) and a folder(mol/) containing initial conformation files in detail, and the number of conformation files should be equal to the number of walkers for parallel. @@ -85,14 +109,63 @@ The process of running will be recorded in `(work_path)/recoord.txt` in which it However, if there is NOT a record file in the working path, the whole process will restrat at the very beginning. The old one will become a back-up folder as `old_folder.bk000`. -### CV selection -In this version, the user can choose the dihedral angles as CVs. rid-kit will remove the dihedral angles of the end of the proteins automatically. In the CV file(`cv.json`), the user can write the index of the selected residues, the two dihedral angle ($\psi$ and $\phi$) will be both setted as the CV. +### 3.1. **CV selection** +In this version, the users can choose the dihedral angles as CVs. rid-kit will remove the dihedral angles of the end of the proteins automatically. In the CV file(`cv.json`), the users can write the indexes of the selected residues, the two dihedral angles ($\psi$ and $\phi$) will be both setted as the CVs. -Plumed will output all selected angles in every md process, the user can find them in `work_path/iter.0000xx/00.enhcMD/00x/plm.out`, file `angle.rad.out` in the same path is a copy but removing the frame index. +Plumed will output all selected angles during every md process, and the users can find them in `work_path/iter.0000xx/00.enhcMD/00x/plm.out`, file `angle.rad.out` in the same path is a copy but removing the frame indexes. We will add more features for users to select more different (and customed) CVs. -## Main procedure of RiD +### 3.2. **Dispatching** +Every task of RiD can be assigned to either compute nodes or local machine, which can be achived in machine configuration file(for instance, `machine.json or local.json`). These settings give the messages of users to `dpdispatcher` whcih can automatically distribute resources. + +#### 3.2.1. **Batch Job** +If you want to submit jobs to dispatchng system, like Slurm or PBS, please follow settings like this: +```json + "enhcMD": { + "batch":{ + "batch_type": "slurm", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": "GPU_2080Ti", + "number_node": 1, + "cpu_per_node": 8, + "gpu_per_node": 1, + "group_size": 1, + "if_cuda_multi_devices": false + } + }, +``` +`"enhcMD"` represents the name of your job. Key `"batch"` decides where the jobs run, as for batch jobs, set `batch_type=your_dispatching_system`. Key `"resources"` means the resource you apply from the dispatching system. `"group_size"` is the size of each group of tasks which you have submitted, for example, you have 20 Tasks(a command, a Task, like `"gmx mdrun"`) and have `group_size = 10`, then the program will submit `20/10=2` Jobs to the dispatching system for parallel running, and each Job contains 10 Tasks(commands) going sequentially. At last, `"if_cuda_multi_devices"` can help assign tasks to one GPU. + +[TOC] +#### 3.2.2. **Local Job** +If you want to run jobs locally, please follow settings like this: +```json + "cmpf": { + "batch":{ + "batch_type": "shell", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": null, + "number_node": null, + "cpu_per_node": null, + "gpu_per_node": 0, + "group_size": 1000 + } + }, +``` +Just set `batch_type` to `shell`. When you submit jobs to local machine, some keys(`"queue_name", "number_node", "cpu_per_node"`) become unnecessary. In these cases, local machine will use full resource to carry out commands by default. If you have a quite large `group_size`, it will be the same as you run the command in a new shell. + +By adjusting these settings, the users can assign any task to anywhere. + +## 4. **Main procedure of RiD** RiD will run in iterations. Every iteration contains tasks below: @@ -100,15 +173,15 @@ RiD will run in iterations. Every iteration contains tasks below: 2. Restrained MD; 3. Training neuro network. -#### a. Biased MD +#### 4.1. a. **Biased MD** Just like Metadynamics, RiD will sample based on a bias potential given by NN models. A uncertainty indicator will direct the process of adding bias potential. -#### b. Restrained MD +#### 4.2. b. **Restrained MD** This procedure will calculate mean force based on the sampling results, which can generate data set for training. -#### c. Neuro network training +#### 4.3. c. **Neuro network training** A fully connected NN will be trained via sampling data. This network will generate a map from selected CV to free energy. @@ -117,9 +190,7 @@ A more detail description of RiD is published now, please see: > J. Chem. Phys. **148**, 124113 (2018); https://doi.org/10.1063/1.5019675 - - # RiD settings - +## 5. **RiD settingss** Two necessary json files are required to get start a RiD procedure. @@ -127,7 +198,7 @@ Two necessary json files are required to get start a RiD procedure. 1. rid.json for configuration of simulation. 2. cv.json for specifying CV. -### rid.json +### 5.1. **rid.json** **General setting** diff --git a/examples/main.py b/examples/main.py index 1aaa3ca1..e5016106 100644 --- a/examples/main.py +++ b/examples/main.py @@ -1,3 +1,4 @@ +from context import rid from rid import enhcMD, resMD, train, gen_rid from rid.lib.utils import record_iter, get_checkpoint, make_iter_name import json, os, glob @@ -21,7 +22,7 @@ def main(out_dir, mol_dir, rid_json, machine_json, cv_file, init_model, record_n if sum(checkpoint) < 0: print("prepare gen_rid") - gen_rid.gen_rid (out_dir, mol_dir, rid_json) + gen_rid (out_dir, mol_dir, rid_json) for iter_idx in range(iter_numb): if iter_idx > 0 : diff --git a/rid/template/cv.json b/rid/template/cv.json index 2b9b059e..d6ed0861 100644 --- a/rid/template/cv.json +++ b/rid/template/cv.json @@ -9,7 +9,7 @@ {"name" : ["C"], "resid_shift" : 0}, {"name" : ["N"], "resid_shift" : 1} ] ], - "selected_index": [0, 1, 2, 3, 4, 5, 8], + "selected_index": [0, 1, 2], "alpha_idx_fmt": "%03d", "angle_idx_fmt": "%02d" } diff --git a/rid/template/machine.json b/rid/template/machine.json index 488dd440..43a4ea8b 100644 --- a/rid/template/machine.json +++ b/rid/template/machine.json @@ -1,46 +1,89 @@ { "_comment": "system resources", - "machine_type": "Slurm", - "queue_name": "GPU_2080Ti", - "cleanup": true, + "enhcMD": { - "number_node": 1, - "cpu_per_node": 8, - "gpu_per_node": 1, - "group_size": 1 + "batch":{ + "batch_type": "slurm", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": "GPU_2080Ti", + "number_node": 1, + "cpu_per_node": 8, + "gpu_per_node": 1, + "group_size": 1, + "if_cuda_multi_devices": false + } }, "post_enhc": { - "number_node": 1, - "cpu_per_node": 4, - "gpu_per_node": 0, - "group_size": 1 + "batch":{ + "batch_type": "slurm", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": "GPU_2080Ti", + "number_node": 1, + "cpu_per_node": 4, + "gpu_per_node": 0, + "group_size": 1, + "if_cuda_multi_devices": false + } }, "resMD": { - "number_node": 1, - "cpu_per_node": 8, - "gpu_per_node": 1, - "group_size": 10 + "batch":{ + "batch_type": "slurm", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": "GPU_2080Ti", + "number_node": 1, + "cpu_per_node": 8, + "gpu_per_node": 1, + "group_size": 10, + "if_cuda_multi_devices": false + } }, "cmpf": { - "number_node": 1, - "cpu_per_node": 2, - "gpu_per_node": 0, - "group_size": 1000 + "batch":{ + "batch_type": "shell", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": null, + "number_node": null, + "cpu_per_node": null, + "gpu_per_node": 0, + "group_size": 1000, + "if_cuda_multi_devices": false + } }, "train": { - "number_node": 1, - "cpu_per_node": 8, - "gpu_per_node": 1, - "group_size": 1 - }, - - "if_cuda_multi_devices": false, - "export_sources": [ - "PATH=/home/dongdong/gromacs-dp-rid/bin:$PATH" - ] + "batch":{ + "batch_type": "slurm", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": "GPU_2080Ti", + "number_node": 1, + "cpu_per_node": 8, + "gpu_per_node": 1, + "group_size": 1, + "if_cuda_multi_devices": false + } + } } \ No newline at end of file diff --git a/rid/template/rid.json b/rid/template/rid.json index f13e359c..66ed94dd 100644 --- a/rid/template/rid.json +++ b/rid/template/rid.json @@ -59,6 +59,8 @@ "res_decay_steps": 120, "res_decay_rate": 0.96, "train_thread": 8, + + "cleanup": false, "_comment": "That's all" } From be8b0e1e3dda99cd7957baaa31e2629fe07efccd Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Fri, 28 May 2021 09:42:16 -0400 Subject: [PATCH 29/93] Add LICENSE Copied from https://raw.githubusercontent.com/deepmodeling/deepmd-kit/master/LICENSE --- LICENSE | 165 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 165 insertions(+) create mode 100644 LICENSE diff --git a/LICENSE b/LICENSE new file mode 100644 index 00000000..0a041280 --- /dev/null +++ b/LICENSE @@ -0,0 +1,165 @@ + GNU LESSER GENERAL PUBLIC LICENSE + Version 3, 29 June 2007 + + Copyright (C) 2007 Free Software Foundation, Inc. + Everyone is permitted to copy and distribute verbatim copies + of this license document, but changing it is not allowed. + + + This version of the GNU Lesser General Public License incorporates +the terms and conditions of version 3 of the GNU General Public +License, supplemented by the additional permissions listed below. + + 0. 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From 974052b52f527fccac96689a470ee9ebc1c67479 Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Tue, 1 Jun 2021 10:13:43 +0800 Subject: [PATCH 30/93] Update main.py --- examples/main.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/main.py b/examples/main.py index e5016106..132e3c7e 100644 --- a/examples/main.py +++ b/examples/main.py @@ -1,4 +1,4 @@ -from context import rid +# from context import rid from rid import enhcMD, resMD, train, gen_rid from rid.lib.utils import record_iter, get_checkpoint, make_iter_name import json, os, glob From 07e133d5945df4daf75cd30d5d399d4ba4a705d3 Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Tue, 1 Jun 2021 10:13:43 +0800 Subject: [PATCH 31/93] Update main.py --- examples/main.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/main.py b/examples/main.py index e5016106..132e3c7e 100644 --- a/examples/main.py +++ b/examples/main.py @@ -1,4 +1,4 @@ -from context import rid +# from context import rid from rid import enhcMD, resMD, train, gen_rid from rid.lib.utils import record_iter, get_checkpoint, make_iter_name import json, os, glob From 230bf9e747ac2d18a8d4acb4772001cfb3e26075 Mon Sep 17 00:00:00 2001 From: Yuan Fengbo Date: Tue, 1 Jun 2021 11:14:22 +0800 Subject: [PATCH 32/93] update to new dpdispatcher api --- rid/enhcMD.py | 8 ++++---- rid/lib/machine.py | 18 +++++++++-------- rid/resMD.py | 12 ++++++------ rid/train.py | 8 ++++---- tests/benchmark_json/machine.json | 26 ++++++++++++------------- tests/test_case/case_utils/machine.json | 16 +++++++-------- tests/test_lib_machine.py | 8 ++++---- 7 files changed, 49 insertions(+), 47 deletions(-) diff --git a/rid/enhcMD.py b/rid/enhcMD.py index f5a03fe7..b2683ab0 100644 --- a/rid/enhcMD.py +++ b/rid/enhcMD.py @@ -13,7 +13,7 @@ from rid.lib.cal_cv_dim import cal_cv_dim from rid.lib.cmpf import cmpf -from rid.lib.machine import set_resource, set_batch +from rid.lib.machine import set_resource, set_machine from dpdispatcher.submission import Submission, Job, Task enhc_name="00.enhcMD" @@ -187,16 +187,16 @@ def run_enhc (iter_index, print('run_enhc:all_task:', all_task) print('run_enhc:all_task_basedir:', all_task_basedir) - batch = set_batch(machine_json, target="enhcMD") + machine = set_machine(machine_json, target="enhcMD") resources = set_resource(machine_json, target="enhcMD") gmx_prep_task = [ Task(command=gmx_prep_cmd, task_work_path=ii, outlog='gmx_grompp.log', errlog='gmx_grompp.log') for ii in all_task_basedir ] - gmx_prep_submission = Submission(work_base=work_path, resources=resources, batch=batch, task_list=gmx_prep_task) + gmx_prep_submission = Submission(work_base=work_path, machine=machine, resources=resources, task_list=gmx_prep_task) gmx_prep_submission.run_submission() gmx_run_task = [ Task(command=gmx_run_cmd, task_work_path=ii, outlog='gmx_mdrun.log', errlog='gmx_mdrun.log') for ii in all_task_basedir ] - gmx_run_submission = Submission(work_base=work_path, resources=resources, batch=batch, task_list=gmx_run_task) + gmx_run_submission = Submission(work_base=work_path, machine=machine, resources=resources, task_list=gmx_run_task) gmx_run_submission.run_submission() diff --git a/rid/lib/machine.py b/rid/lib/machine.py index 5c1aef7d..ebb40919 100644 --- a/rid/lib/machine.py +++ b/rid/lib/machine.py @@ -4,24 +4,26 @@ from dpdispatcher.submission import Resources from dpdispatcher.pbs import PBS from dpdispatcher.slurm import Slurm -from dpdispatcher.batch_object import BatchObject, Machine +from dpdispatcher.machine import Machine def set_resource(json_file, target='enhcMD'): fp = open (json_file, 'r') jdata = json.load (fp) fp.close() - resource_dict = jdata[target]["resources"] - return Resources(**resource_dict) + resources_dict = jdata[target]["resources"] + resources = Resources.load_from_dict(resources_dict) + return resources -def set_batch(json_file, target="enhcMD"): +def set_machine(json_file, target="enhcMD"): fp = open (json_file, 'r') jdata = json.load (fp) fp.close() - batch_dict = jdata[target]["batch"] - batch_dict["batch_type"] = batch_dict["batch_type"].lower() - return BatchObject(jdata=batch_dict) + machine_dict = jdata[target]["machine"] + machine = Machine.load_from_dict(machine_dict) + # machine_dict["batch_type"] = batch_dict["batch_type"].lower() + return machine if __name__ == "__main__": - set_batch("/home/dongdong/wyz/rid-kit/examples/machine.json", "cmpf") \ No newline at end of file + set_machine("/home/dongdong/wyz/rid-kit/examples/machine.json", "cmpf") \ No newline at end of file diff --git a/rid/resMD.py b/rid/resMD.py index 8ad9e6c9..cd3c7f6b 100644 --- a/rid/resMD.py +++ b/rid/resMD.py @@ -11,7 +11,7 @@ from rid.lib.cmpf import cmpf from rid.lib import LIB_PATH -from rid.lib.machine import set_resource, set_batch +from rid.lib.machine import set_resource, set_machine from dpdispatcher.submission import Submission, Job, Task res_plm="plumed.res.dat" @@ -266,14 +266,14 @@ def run_res (iter_index, all_task_basedir = [os.path.relpath(ii, res_path) for ii in all_task] res_resources = set_resource(machine_json, target="resMD") - batch = set_batch(machine_json, target="resMD") + machine = set_machine(machine_json, target="resMD") gmx_prep_task = [ Task(command=gmx_prep_cmd, task_work_path=ii, outlog='gmx_grompp.log', errlog='gmx_grompp.log') for ii in all_task_basedir ] - gmx_prep_submission = Submission(work_base=res_path, resources=res_resources, batch=batch, task_list=gmx_prep_task) + gmx_prep_submission = Submission(work_base=res_path, machine=machine, resources=res_resources, task_list=gmx_prep_task) gmx_prep_submission.run_submission() gmx_run_task = [ Task(command=gmx_run_cmd, task_work_path=ii, outlog='gmx_mdrun.log', errlog='gmx_mdrun.log') for ii in all_task_basedir ] - gmx_run_submission = Submission(work_base=res_path, resources=res_resources, batch=batch, task_list=gmx_run_task) + gmx_run_submission = Submission(work_base=res_path, machine=machine, resources=res_resources, task_list=gmx_run_task) gmx_run_submission.run_submission() @@ -319,10 +319,10 @@ def post_res (iter_index, print("rid.post_res.post_res:cmpf_cmd:", cmpf_cmd) cmpf_resources = set_resource(machine_json, target="cmpf") - batch = set_batch(machine_json, target="cmpf") + machine = set_machine(machine_json, target="cmpf") cmpf_task = [ Task(command=cmpf_cmd, task_work_path="{}".format(ii), outlog=cmpf_log, errlog=cmpf_log) for ii in all_task_reldir ] - cmpf_submission = Submission(work_base=res_path, resources=cmpf_resources, batch=batch, task_list=cmpf_task) + cmpf_submission = Submission(work_base=res_path, machine=machine, resources=cmpf_resources, task_list=cmpf_task) cmpf_submission.run_submission() print('cmpf done') diff --git a/rid/train.py b/rid/train.py index 2508a884..0faf7671 100644 --- a/rid/train.py +++ b/rid/train.py @@ -5,7 +5,7 @@ from rid.lib.cal_cv_dim import cal_cv_dim from rid.lib.nn import NN_PATH -from rid.lib.machine import set_resource, set_batch +from rid.lib.machine import set_resource, set_machine from dpdispatcher.submission import Submission, Job, Task enhc_name="00.enhcMD" @@ -177,14 +177,14 @@ def run_train (iter_index, print('lib.modeling.run_train:task_dirs:', task_dirs) resources = set_resource(machine_json, target="train") - batch = set_batch(machine_json, target="train") + machine = set_machine(machine_json, target="train") train_task = [ Task(command=train_cmd, task_work_path=ii, outlog='train.log', errlog='train.log') for ii in task_dirs ] - train_submission = Submission(work_base=train_path, resources=resources, batch=batch, task_list=train_task) + train_submission = Submission(work_base=train_path, machine=machine, resources=resources, task_list=train_task) train_submission.run_submission() freez_task = [ Task(command=freez_cmd, task_work_path=ii, outlog='freeze.log', errlog='freeze.log') for ii in task_dirs ] - freez_submission = Submission(work_base=train_path, resources=resources, batch=batch, task_list=freez_task) + freez_submission = Submission(work_base=train_path, machine=machine, resources=resources, task_list=freez_task) freez_submission.run_submission() os.chdir(train_path) diff --git a/tests/benchmark_json/machine.json b/tests/benchmark_json/machine.json index 43a4ea8b..d96ce754 100644 --- a/tests/benchmark_json/machine.json +++ b/tests/benchmark_json/machine.json @@ -3,9 +3,9 @@ "enhcMD": { - "batch":{ - "batch_type": "slurm", - "context_type": "lazy_local", + "machine":{ + "batch_type": "Slurm", + "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" }, @@ -20,9 +20,9 @@ }, "post_enhc": { - "batch":{ - "batch_type": "slurm", - "context_type": "lazy_local", + "machine":{ + "batch_type": "Slurm", + "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" }, @@ -38,8 +38,8 @@ "resMD": { "batch":{ - "batch_type": "slurm", - "context_type": "lazy_local", + "batch_type": "Slurm", + "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" }, @@ -55,8 +55,8 @@ "cmpf": { "batch":{ - "batch_type": "shell", - "context_type": "lazy_local", + "batch_type": "Shell", + "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" }, @@ -71,9 +71,9 @@ }, "train": { - "batch":{ - "batch_type": "slurm", - "context_type": "lazy_local", + "machine":{ + "batch_type": "Slurm", + "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" }, diff --git a/tests/test_case/case_utils/machine.json b/tests/test_case/case_utils/machine.json index d306b9de..2d7d2213 100644 --- a/tests/test_case/case_utils/machine.json +++ b/tests/test_case/case_utils/machine.json @@ -1,8 +1,8 @@ { "abcd": { - "batch":{ - "batch_type": "slurm", - "context_type": "lazy_local", + "machine":{ + "batch_type": "Slurm", + "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" }, @@ -17,9 +17,9 @@ }, "slurm": { - "batch":{ + "machine":{ "batch_type": "Slurm", - "context_type": "lazy_local", + "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" }, @@ -34,9 +34,9 @@ }, "pbs": { - "batch":{ - "batch_type": "pbs", - "context_type": "lazy_local", + "machine":{ + "batch_type": "PBS", + "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" }, diff --git a/tests/test_lib_machine.py b/tests/test_lib_machine.py index 07386c07..ffcf7b22 100644 --- a/tests/test_lib_machine.py +++ b/tests/test_lib_machine.py @@ -1,6 +1,6 @@ from context import rid import unittest, os, shutil, json, glob, filecmp -from rid.lib.machine import set_batch, set_resource +from rid.lib.machine import set_machine, set_resource import mock class TestUtilsMachine(unittest.TestCase): @@ -22,10 +22,10 @@ def test_set_resource(self, mock_resources): set_resource(self.machine_json, target="abcd") mock_resources.assert_called_with(**args) - def test_set_batch(self): - machine = set_batch(self.machine_json, target="pbs") + def test_set_machine(self): + machine = set_machine(self.machine_json, target="pbs") self.assertTrue(type(machine).__name__ == "PBS") - machine = set_batch(self.machine_json, target="slurm") + machine = set_machine(self.machine_json, target="slurm") self.assertTrue(type(machine).__name__ == "Slurm") From c7b81d58e38a3d81660799c4258904d98d8684c6 Mon Sep 17 00:00:00 2001 From: Yuan Fengbo Date: Tue, 1 Jun 2021 11:14:22 +0800 Subject: [PATCH 33/93] update to new dpdispatcher api --- rid/enhcMD.py | 8 ++++---- rid/lib/machine.py | 18 +++++++++-------- rid/resMD.py | 12 ++++++------ rid/train.py | 8 ++++---- tests/benchmark_json/machine.json | 26 ++++++++++++------------- tests/test_case/case_utils/machine.json | 16 +++++++-------- tests/test_lib_machine.py | 8 ++++---- 7 files changed, 49 insertions(+), 47 deletions(-) diff --git a/rid/enhcMD.py b/rid/enhcMD.py index f5a03fe7..b2683ab0 100644 --- a/rid/enhcMD.py +++ b/rid/enhcMD.py @@ -13,7 +13,7 @@ from rid.lib.cal_cv_dim import cal_cv_dim from rid.lib.cmpf import cmpf -from rid.lib.machine import set_resource, set_batch +from rid.lib.machine import set_resource, set_machine from dpdispatcher.submission import Submission, Job, Task enhc_name="00.enhcMD" @@ -187,16 +187,16 @@ def run_enhc (iter_index, print('run_enhc:all_task:', all_task) print('run_enhc:all_task_basedir:', all_task_basedir) - batch = set_batch(machine_json, target="enhcMD") + machine = set_machine(machine_json, target="enhcMD") resources = set_resource(machine_json, target="enhcMD") gmx_prep_task = [ Task(command=gmx_prep_cmd, task_work_path=ii, outlog='gmx_grompp.log', errlog='gmx_grompp.log') for ii in all_task_basedir ] - gmx_prep_submission = Submission(work_base=work_path, resources=resources, batch=batch, task_list=gmx_prep_task) + gmx_prep_submission = Submission(work_base=work_path, machine=machine, resources=resources, task_list=gmx_prep_task) gmx_prep_submission.run_submission() gmx_run_task = [ Task(command=gmx_run_cmd, task_work_path=ii, outlog='gmx_mdrun.log', errlog='gmx_mdrun.log') for ii in all_task_basedir ] - gmx_run_submission = Submission(work_base=work_path, resources=resources, batch=batch, task_list=gmx_run_task) + gmx_run_submission = Submission(work_base=work_path, machine=machine, resources=resources, task_list=gmx_run_task) gmx_run_submission.run_submission() diff --git a/rid/lib/machine.py b/rid/lib/machine.py index 5c1aef7d..ebb40919 100644 --- a/rid/lib/machine.py +++ b/rid/lib/machine.py @@ -4,24 +4,26 @@ from dpdispatcher.submission import Resources from dpdispatcher.pbs import PBS from dpdispatcher.slurm import Slurm -from dpdispatcher.batch_object import BatchObject, Machine +from dpdispatcher.machine import Machine def set_resource(json_file, target='enhcMD'): fp = open (json_file, 'r') jdata = json.load (fp) fp.close() - resource_dict = jdata[target]["resources"] - return Resources(**resource_dict) + resources_dict = jdata[target]["resources"] + resources = Resources.load_from_dict(resources_dict) + return resources -def set_batch(json_file, target="enhcMD"): +def set_machine(json_file, target="enhcMD"): fp = open (json_file, 'r') jdata = json.load (fp) fp.close() - batch_dict = jdata[target]["batch"] - batch_dict["batch_type"] = batch_dict["batch_type"].lower() - return BatchObject(jdata=batch_dict) + machine_dict = jdata[target]["machine"] + machine = Machine.load_from_dict(machine_dict) + # machine_dict["batch_type"] = batch_dict["batch_type"].lower() + return machine if __name__ == "__main__": - set_batch("/home/dongdong/wyz/rid-kit/examples/machine.json", "cmpf") \ No newline at end of file + set_machine("/home/dongdong/wyz/rid-kit/examples/machine.json", "cmpf") \ No newline at end of file diff --git a/rid/resMD.py b/rid/resMD.py index 8ad9e6c9..cd3c7f6b 100644 --- a/rid/resMD.py +++ b/rid/resMD.py @@ -11,7 +11,7 @@ from rid.lib.cmpf import cmpf from rid.lib import LIB_PATH -from rid.lib.machine import set_resource, set_batch +from rid.lib.machine import set_resource, set_machine from dpdispatcher.submission import Submission, Job, Task res_plm="plumed.res.dat" @@ -266,14 +266,14 @@ def run_res (iter_index, all_task_basedir = [os.path.relpath(ii, res_path) for ii in all_task] res_resources = set_resource(machine_json, target="resMD") - batch = set_batch(machine_json, target="resMD") + machine = set_machine(machine_json, target="resMD") gmx_prep_task = [ Task(command=gmx_prep_cmd, task_work_path=ii, outlog='gmx_grompp.log', errlog='gmx_grompp.log') for ii in all_task_basedir ] - gmx_prep_submission = Submission(work_base=res_path, resources=res_resources, batch=batch, task_list=gmx_prep_task) + gmx_prep_submission = Submission(work_base=res_path, machine=machine, resources=res_resources, task_list=gmx_prep_task) gmx_prep_submission.run_submission() gmx_run_task = [ Task(command=gmx_run_cmd, task_work_path=ii, outlog='gmx_mdrun.log', errlog='gmx_mdrun.log') for ii in all_task_basedir ] - gmx_run_submission = Submission(work_base=res_path, resources=res_resources, batch=batch, task_list=gmx_run_task) + gmx_run_submission = Submission(work_base=res_path, machine=machine, resources=res_resources, task_list=gmx_run_task) gmx_run_submission.run_submission() @@ -319,10 +319,10 @@ def post_res (iter_index, print("rid.post_res.post_res:cmpf_cmd:", cmpf_cmd) cmpf_resources = set_resource(machine_json, target="cmpf") - batch = set_batch(machine_json, target="cmpf") + machine = set_machine(machine_json, target="cmpf") cmpf_task = [ Task(command=cmpf_cmd, task_work_path="{}".format(ii), outlog=cmpf_log, errlog=cmpf_log) for ii in all_task_reldir ] - cmpf_submission = Submission(work_base=res_path, resources=cmpf_resources, batch=batch, task_list=cmpf_task) + cmpf_submission = Submission(work_base=res_path, machine=machine, resources=cmpf_resources, task_list=cmpf_task) cmpf_submission.run_submission() print('cmpf done') diff --git a/rid/train.py b/rid/train.py index 2508a884..0faf7671 100644 --- a/rid/train.py +++ b/rid/train.py @@ -5,7 +5,7 @@ from rid.lib.cal_cv_dim import cal_cv_dim from rid.lib.nn import NN_PATH -from rid.lib.machine import set_resource, set_batch +from rid.lib.machine import set_resource, set_machine from dpdispatcher.submission import Submission, Job, Task enhc_name="00.enhcMD" @@ -177,14 +177,14 @@ def run_train (iter_index, print('lib.modeling.run_train:task_dirs:', task_dirs) resources = set_resource(machine_json, target="train") - batch = set_batch(machine_json, target="train") + machine = set_machine(machine_json, target="train") train_task = [ Task(command=train_cmd, task_work_path=ii, outlog='train.log', errlog='train.log') for ii in task_dirs ] - train_submission = Submission(work_base=train_path, resources=resources, batch=batch, task_list=train_task) + train_submission = Submission(work_base=train_path, machine=machine, resources=resources, task_list=train_task) train_submission.run_submission() freez_task = [ Task(command=freez_cmd, task_work_path=ii, outlog='freeze.log', errlog='freeze.log') for ii in task_dirs ] - freez_submission = Submission(work_base=train_path, resources=resources, batch=batch, task_list=freez_task) + freez_submission = Submission(work_base=train_path, machine=machine, resources=resources, task_list=freez_task) freez_submission.run_submission() os.chdir(train_path) diff --git a/tests/benchmark_json/machine.json b/tests/benchmark_json/machine.json index 43a4ea8b..d96ce754 100644 --- a/tests/benchmark_json/machine.json +++ b/tests/benchmark_json/machine.json @@ -3,9 +3,9 @@ "enhcMD": { - "batch":{ - "batch_type": "slurm", - "context_type": "lazy_local", + "machine":{ + "batch_type": "Slurm", + "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" }, @@ -20,9 +20,9 @@ }, "post_enhc": { - "batch":{ - "batch_type": "slurm", - "context_type": "lazy_local", + "machine":{ + "batch_type": "Slurm", + "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" }, @@ -38,8 +38,8 @@ "resMD": { "batch":{ - "batch_type": "slurm", - "context_type": "lazy_local", + "batch_type": "Slurm", + "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" }, @@ -55,8 +55,8 @@ "cmpf": { "batch":{ - "batch_type": "shell", - "context_type": "lazy_local", + "batch_type": "Shell", + "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" }, @@ -71,9 +71,9 @@ }, "train": { - "batch":{ - "batch_type": "slurm", - "context_type": "lazy_local", + "machine":{ + "batch_type": "Slurm", + "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" }, diff --git a/tests/test_case/case_utils/machine.json b/tests/test_case/case_utils/machine.json index d306b9de..2d7d2213 100644 --- a/tests/test_case/case_utils/machine.json +++ b/tests/test_case/case_utils/machine.json @@ -1,8 +1,8 @@ { "abcd": { - "batch":{ - "batch_type": "slurm", - "context_type": "lazy_local", + "machine":{ + "batch_type": "Slurm", + "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" }, @@ -17,9 +17,9 @@ }, "slurm": { - "batch":{ + "machine":{ "batch_type": "Slurm", - "context_type": "lazy_local", + "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" }, @@ -34,9 +34,9 @@ }, "pbs": { - "batch":{ - "batch_type": "pbs", - "context_type": "lazy_local", + "machine":{ + "batch_type": "PBS", + "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" }, diff --git a/tests/test_lib_machine.py b/tests/test_lib_machine.py index 07386c07..ffcf7b22 100644 --- a/tests/test_lib_machine.py +++ b/tests/test_lib_machine.py @@ -1,6 +1,6 @@ from context import rid import unittest, os, shutil, json, glob, filecmp -from rid.lib.machine import set_batch, set_resource +from rid.lib.machine import set_machine, set_resource import mock class TestUtilsMachine(unittest.TestCase): @@ -22,10 +22,10 @@ def test_set_resource(self, mock_resources): set_resource(self.machine_json, target="abcd") mock_resources.assert_called_with(**args) - def test_set_batch(self): - machine = set_batch(self.machine_json, target="pbs") + def test_set_machine(self): + machine = set_machine(self.machine_json, target="pbs") self.assertTrue(type(machine).__name__ == "PBS") - machine = set_batch(self.machine_json, target="slurm") + machine = set_machine(self.machine_json, target="slurm") self.assertTrue(type(machine).__name__ == "Slurm") From e65eb2aa0ffb7e4c5daa2ec69a6484c0be565fde Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Tue, 1 Jun 2021 13:29:18 +0800 Subject: [PATCH 34/93] Update local.json --- examples/jsons/local.json | 32 ++++++++++++++++---------------- 1 file changed, 16 insertions(+), 16 deletions(-) diff --git a/examples/jsons/local.json b/examples/jsons/local.json index 8fce76fd..f2de880e 100644 --- a/examples/jsons/local.json +++ b/examples/jsons/local.json @@ -3,9 +3,9 @@ "enhcMD": { - "batch":{ - "batch_type": "shell", - "context_type": "lazy_local", + "machine":{ + "batch_type": "Shell", + "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" }, @@ -20,9 +20,9 @@ }, "post_enhc": { - "batch":{ - "batch_type": "shell", - "context_type": "lazy_local", + "machine":{ + "batch_type": "Shell", + "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" }, @@ -37,9 +37,9 @@ }, "resMD": { - "batch":{ - "batch_type": "shell", - "context_type": "lazy_local", + "machine":{ + "batch_type": "Shell", + "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" }, @@ -54,9 +54,9 @@ }, "cmpf": { - "batch":{ - "batch_type": "shell", - "context_type": "lazy_local", + "machine":{ + "batch": "Shell", + "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" }, @@ -71,9 +71,9 @@ }, "train": { - "batch":{ - "batch_type": "shell", - "context_type": "lazy_local", + "machine":{ + "batch_type": "Shell", + "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" }, @@ -86,4 +86,4 @@ "if_cuda_multi_devices": false } } -} \ No newline at end of file +} From 5bfcb4ee0271584fd04fdac340ea93e71414a5cb Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Tue, 1 Jun 2021 13:29:18 +0800 Subject: [PATCH 35/93] Update local.json --- examples/jsons/local.json | 32 ++++++++++++++++---------------- 1 file changed, 16 insertions(+), 16 deletions(-) diff --git a/examples/jsons/local.json b/examples/jsons/local.json index 8fce76fd..f2de880e 100644 --- a/examples/jsons/local.json +++ b/examples/jsons/local.json @@ -3,9 +3,9 @@ "enhcMD": { - "batch":{ - "batch_type": "shell", - "context_type": "lazy_local", + "machine":{ + "batch_type": "Shell", + "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" }, @@ -20,9 +20,9 @@ }, "post_enhc": { - "batch":{ - "batch_type": "shell", - "context_type": "lazy_local", + "machine":{ + "batch_type": "Shell", + "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" }, @@ -37,9 +37,9 @@ }, "resMD": { - "batch":{ - "batch_type": "shell", - "context_type": "lazy_local", + "machine":{ + "batch_type": "Shell", + "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" }, @@ -54,9 +54,9 @@ }, "cmpf": { - "batch":{ - "batch_type": "shell", - "context_type": "lazy_local", + "machine":{ + "batch": "Shell", + "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" }, @@ -71,9 +71,9 @@ }, "train": { - "batch":{ - "batch_type": "shell", - "context_type": "lazy_local", + "machine":{ + "batch_type": "Shell", + "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" }, @@ -86,4 +86,4 @@ "if_cuda_multi_devices": false } } -} \ No newline at end of file +} From 422865a75b10de3fd1f4c8098ad8feb08153c653 Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Tue, 1 Jun 2021 13:29:57 +0800 Subject: [PATCH 36/93] Update local.json --- examples/jsons/local.json | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/jsons/local.json b/examples/jsons/local.json index f2de880e..632fa16e 100644 --- a/examples/jsons/local.json +++ b/examples/jsons/local.json @@ -55,7 +55,7 @@ "cmpf": { "machine":{ - "batch": "Shell", + "batch_type": "Shell", "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" From 960c97c9c667bca3c65f788a30f5fa951344ae7a Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Tue, 1 Jun 2021 13:29:57 +0800 Subject: [PATCH 37/93] Update local.json --- examples/jsons/local.json | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/jsons/local.json b/examples/jsons/local.json index f2de880e..632fa16e 100644 --- a/examples/jsons/local.json +++ b/examples/jsons/local.json @@ -55,7 +55,7 @@ "cmpf": { "machine":{ - "batch": "Shell", + "batch_type": "Shell", "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" From 79f08b4dd94b2e82cd26a16318e4ed76d34a4511 Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Tue, 1 Jun 2021 13:31:05 +0800 Subject: [PATCH 38/93] Update machine.json --- examples/jsons/machine.json | 24 ++++++++++++------------ 1 file changed, 12 insertions(+), 12 deletions(-) diff --git a/examples/jsons/machine.json b/examples/jsons/machine.json index 43a4ea8b..c58d13c6 100644 --- a/examples/jsons/machine.json +++ b/examples/jsons/machine.json @@ -3,9 +3,9 @@ "enhcMD": { - "batch":{ - "batch_type": "slurm", - "context_type": "lazy_local", + "machine":{ + "batch_type": "Slurm", + "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" }, @@ -20,9 +20,9 @@ }, "post_enhc": { - "batch":{ + "machine":{ "batch_type": "slurm", - "context_type": "lazy_local", + "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" }, @@ -37,9 +37,9 @@ }, "resMD": { - "batch":{ + "machine":{ "batch_type": "slurm", - "context_type": "lazy_local", + "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" }, @@ -54,9 +54,9 @@ }, "cmpf": { - "batch":{ + "machine":{ "batch_type": "shell", - "context_type": "lazy_local", + "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" }, @@ -71,9 +71,9 @@ }, "train": { - "batch":{ + "machine":{ "batch_type": "slurm", - "context_type": "lazy_local", + "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" }, @@ -86,4 +86,4 @@ "if_cuda_multi_devices": false } } -} \ No newline at end of file +} From 05e5734c74d319049a74711d4bbb8013602346bb Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Tue, 1 Jun 2021 13:31:05 +0800 Subject: [PATCH 39/93] Update machine.json --- examples/jsons/machine.json | 24 ++++++++++++------------ 1 file changed, 12 insertions(+), 12 deletions(-) diff --git a/examples/jsons/machine.json b/examples/jsons/machine.json index 43a4ea8b..c58d13c6 100644 --- a/examples/jsons/machine.json +++ b/examples/jsons/machine.json @@ -3,9 +3,9 @@ "enhcMD": { - "batch":{ - "batch_type": "slurm", - "context_type": "lazy_local", + "machine":{ + "batch_type": "Slurm", + "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" }, @@ -20,9 +20,9 @@ }, "post_enhc": { - "batch":{ + "machine":{ "batch_type": "slurm", - "context_type": "lazy_local", + "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" }, @@ -37,9 +37,9 @@ }, "resMD": { - "batch":{ + "machine":{ "batch_type": "slurm", - "context_type": "lazy_local", + "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" }, @@ -54,9 +54,9 @@ }, "cmpf": { - "batch":{ + "machine":{ "batch_type": "shell", - "context_type": "lazy_local", + "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" }, @@ -71,9 +71,9 @@ }, "train": { - "batch":{ + "machine":{ "batch_type": "slurm", - "context_type": "lazy_local", + "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" }, @@ -86,4 +86,4 @@ "if_cuda_multi_devices": false } } -} \ No newline at end of file +} From 799d3aa7fa9dd94045ee19877376bce3a390cf0d Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Tue, 1 Jun 2021 13:31:24 +0800 Subject: [PATCH 40/93] Update main.py --- examples/main.py | 1 - 1 file changed, 1 deletion(-) diff --git a/examples/main.py b/examples/main.py index 132e3c7e..08b6356c 100644 --- a/examples/main.py +++ b/examples/main.py @@ -1,4 +1,3 @@ -# from context import rid from rid import enhcMD, resMD, train, gen_rid from rid.lib.utils import record_iter, get_checkpoint, make_iter_name import json, os, glob From 82e85b195511f7464b3f82e25191af2c85d9f47b Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Tue, 1 Jun 2021 13:31:24 +0800 Subject: [PATCH 41/93] Update main.py --- examples/main.py | 1 - 1 file changed, 1 deletion(-) diff --git a/examples/main.py b/examples/main.py index 132e3c7e..08b6356c 100644 --- a/examples/main.py +++ b/examples/main.py @@ -1,4 +1,3 @@ -# from context import rid from rid import enhcMD, resMD, train, gen_rid from rid.lib.utils import record_iter, get_checkpoint, make_iter_name import json, os, glob From 3228877a4836724120790cd412cbb35bea3c6afb Mon Sep 17 00:00:00 2001 From: Dead-fisher <1800011721@pku.edu.cn> Date: Tue, 1 Jun 2021 14:22:14 +0800 Subject: [PATCH 42/93] update readme --- README.md | 68 ++++++++++++++++++++++++++++++++++++++++++------------- 1 file changed, 52 insertions(+), 16 deletions(-) diff --git a/README.md b/README.md index 0a663b27..852c07c1 100644 --- a/README.md +++ b/README.md @@ -5,7 +5,12 @@ * 1. [Introduction](#Introduction) * 2. [Installation](#Installation) * 2.1. [Environment installation](#Environmentinstallation) - * 2.2. [Install rid package](#Installridpackage) + * 2.1.1. [Install python and tensorflow](#Installpythonandtensorflow) + * 2.1.2. [Install tensorflow's C++ interface](#Installpythonandtensorflow) + * 2.1.3. [Install plumed2.5.2](#Installplumed2.5.2) + * 2.1.4. [Install gromacs 2019.2](#Installgromacs2019.2) + * 2.2. [Install dpdispatcher](#Installdpdispatcher) + * 2.3. [Install rid package](#Installridpackage) * 3. [Quick Start](#QuickStart) * 3.1. [CV selection](#CVselection) * 3.2. [Dispatching](#Dispatching) @@ -27,12 +32,17 @@ Rid-kit is a python package for enhanced sampling via RiD(Reinforced Dynamics) m ### 2.1. **Environment installation** -#### **Install python and tensorflow** (version<=1.15) +> ***Note***: +> +> If you want to set environments by hand, please follow settings 2.1.1 ~ 2.1.4. +If you install environment of rid through the one-click installer we offered at git release, just run it with `shell`, and then jump to section 2.2 . -#### **Install tensorflow's C++ interface** +#### 2.1.1. **Install python and tensorflow** (version<=1.15) + +#### 2.1.2 **Install tensorflow's C++ interface** The tensorflow's C++ interface will be compiled from the source code, can be found [here](https://github.com/deepmodeling/deepmd-kit/blob/master/doc/install-tf.1.8.md). -#### **Install plumed2.5.2** +#### 2.1.3 **Install plumed2.5.2** ```bash tar -xvzf plumed-2.5.2.tgz @@ -52,7 +62,7 @@ export INCLUDE=$PLUMED2_HOME/include:$INCLUDE export PLUMED_KERNEL=/home/dongdong/software/plumed252/lib/libplumedKernel.so ``` -#### **Install gromacs 2019.2** +#### 2.1.4 **Install gromacs 2019.2** ```bash tar -xzvf gromacs-2019.2.tar.gz @@ -69,7 +79,7 @@ Set the bashrc source /software/GMX20192plumed/bin/GMXRC.bash ``` -#### **Install dpdispatcher** +#### 2.2. **Install dpdispatcher** ``` git clone https://github.com/deepmodeling/dpdispatcher.git cd dpdispatcher @@ -77,7 +87,7 @@ python setup.py install ``` dpdispatcher is a tool for job submitting. -### 2.2. **Install rid package** +### 2.3. **Install rid package** Now you have all dependence of RiD (Gromacs, Tensorflow and a conda environment). ~~~bash cd rit-kit @@ -110,9 +120,36 @@ The process of running will be recorded in `(work_path)/recoord.txt` in which it However, if there is NOT a record file in the working path, the whole process will restrat at the very beginning. The old one will become a back-up folder as `old_folder.bk000`. ### 3.1. **CV selection** -In this version, the users can choose the dihedral angles as CVs. rid-kit will remove the dihedral angles of the end of the proteins automatically. In the CV file(`cv.json`), the users can write the indexes of the selected residues, the two dihedral angles ($\psi$ and $\phi$) will be both setted as the CVs. +In this version, the users can choose the dihedral angles as CVs. In the CV file(`cv.json`), the users can write the indexes of the selected residues, the two dihedral angles ($\psi$ and $\phi$) will be both setted as the CVs. + +Let's begin with a simple example, ala2, which has a sequence (1ACE, 2ALA, 3NME).The `cv.json` file can be set as: +```json +{ + "_comment": " dihedral angles: phi, psi ", + "dih_angles" : [ [ {"name" : ["C"], "resid_shift" : -1}, + {"name" : ["N"], "resid_shift" : 0}, + {"name" : ["CA"], "resid_shift" : 0}, + {"name" : ["C"], "resid_shift" : 0} ], + [ {"name" : ["N"], "resid_shift" : 0}, + {"name" : ["CA"], "resid_shift" : 0}, + {"name" : ["C"], "resid_shift" : 0}, + {"name" : ["N"], "resid_shift" : 1} ] + ], + "selected_index": [0, 1, 2], + "alpha_idx_fmt": "%03d", + "angle_idx_fmt": "%02d" +} +``` +`"dih_angles"` is our defination of dihedral angles($\phi$, $\psi$) by default. Users can write the list of `"selected_index"` as their wish. Rid-kit will remove the non-existed dihedral angles of the terminal residues automatically. In this example, `"selected_index": [0, 1, 2]` means we select dihedral angles of the 1st, 2nd and 3rd residues as our CVs. However, the terminal residues (or caps) only have either $\phi$ or $\psi$, or even none of them (e.g. 1ACE and 3NME have no dihedral angles, 2ALA has $\phi$ and $\psi$), so even if we have selected the indexes of 1ACE and 3NME, the total dimension of CVs is **2** which comes from the two dihedral angles of 2ALA. -Plumed will output all selected angles during every md process, and the users can find them in `work_path/iter.0000xx/00.enhcMD/00x/plm.out`, file `angle.rad.out` in the same path is a copy but removing the frame indexes. +Plumed will output all selected angles during every md process, and the users can find them in `work_path/iter.0000xx/00.enhcMD/00x/plm.out`, file `angle.rad.out` in the same path is a copy but removing the frame indexes. Thus, in the previous example of ala2, the processed output `angle.rad.out` will look like: +``` +-2.429137 2.552929 +-2.503469 2.463779 +... +-1.240340 2.390756 +``` +The first column is $\phi$ angle, the second column is $\psi$ angle. These datas will be fed to neural networks later. We will add more features for users to select more different (and customed) CVs. @@ -123,9 +160,9 @@ Every task of RiD can be assigned to either compute nodes or local machine, whic If you want to submit jobs to dispatchng system, like Slurm or PBS, please follow settings like this: ```json "enhcMD": { - "batch":{ + "machine":{ "batch_type": "slurm", - "context_type": "lazy_local", + "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" }, @@ -139,16 +176,15 @@ If you want to submit jobs to dispatchng system, like Slurm or PBS, please follo } }, ``` -`"enhcMD"` represents the name of your job. Key `"batch"` decides where the jobs run, as for batch jobs, set `batch_type=your_dispatching_system`. Key `"resources"` means the resource you apply from the dispatching system. `"group_size"` is the size of each group of tasks which you have submitted, for example, you have 20 Tasks(a command, a Task, like `"gmx mdrun"`) and have `group_size = 10`, then the program will submit `20/10=2` Jobs to the dispatching system for parallel running, and each Job contains 10 Tasks(commands) going sequentially. At last, `"if_cuda_multi_devices"` can help assign tasks to one GPU. +`"enhcMD"` represents the name of your job. Key `"machine"` decides where the jobs run, as for batch jobs, set `batch_type=your_dispatching_system`. Key `"resources"` means the resource you apply from the dispatching system. `"group_size"` is the size of each group of tasks which you have submitted, for example, you have 20 Tasks(a command, a Task, like `"gmx mdrun"`) and have `group_size = 10`, then the program will submit `20/10=2` Jobs to the dispatching system for parallel running, and each Job contains 10 Tasks(commands) going sequentially. At last, `"if_cuda_multi_devices"` can help assign tasks to one GPU. -[TOC] #### 3.2.2. **Local Job** If you want to run jobs locally, please follow settings like this: ```json "cmpf": { - "batch":{ + "machine":{ "batch_type": "shell", - "context_type": "lazy_local", + "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" }, @@ -171,7 +207,7 @@ RiD will run in iterations. Every iteration contains tasks below: 1. Biased MD; 2. Restrained MD; -3. Training neuro network. +3. Training neural network. #### 4.1. a. **Biased MD** From c4664fa62ad41f505ef78269c0a79483ea28a8a2 Mon Sep 17 00:00:00 2001 From: Dead-fisher <1800011721@pku.edu.cn> Date: Tue, 1 Jun 2021 14:22:14 +0800 Subject: [PATCH 43/93] update readme --- README.md | 68 ++++++++++++++++++++++++++++++++++++++++++------------- 1 file changed, 52 insertions(+), 16 deletions(-) diff --git a/README.md b/README.md index 0a663b27..852c07c1 100644 --- a/README.md +++ b/README.md @@ -5,7 +5,12 @@ * 1. [Introduction](#Introduction) * 2. [Installation](#Installation) * 2.1. [Environment installation](#Environmentinstallation) - * 2.2. [Install rid package](#Installridpackage) + * 2.1.1. [Install python and tensorflow](#Installpythonandtensorflow) + * 2.1.2. [Install tensorflow's C++ interface](#Installpythonandtensorflow) + * 2.1.3. [Install plumed2.5.2](#Installplumed2.5.2) + * 2.1.4. [Install gromacs 2019.2](#Installgromacs2019.2) + * 2.2. [Install dpdispatcher](#Installdpdispatcher) + * 2.3. [Install rid package](#Installridpackage) * 3. [Quick Start](#QuickStart) * 3.1. [CV selection](#CVselection) * 3.2. [Dispatching](#Dispatching) @@ -27,12 +32,17 @@ Rid-kit is a python package for enhanced sampling via RiD(Reinforced Dynamics) m ### 2.1. **Environment installation** -#### **Install python and tensorflow** (version<=1.15) +> ***Note***: +> +> If you want to set environments by hand, please follow settings 2.1.1 ~ 2.1.4. +If you install environment of rid through the one-click installer we offered at git release, just run it with `shell`, and then jump to section 2.2 . -#### **Install tensorflow's C++ interface** +#### 2.1.1. **Install python and tensorflow** (version<=1.15) + +#### 2.1.2 **Install tensorflow's C++ interface** The tensorflow's C++ interface will be compiled from the source code, can be found [here](https://github.com/deepmodeling/deepmd-kit/blob/master/doc/install-tf.1.8.md). -#### **Install plumed2.5.2** +#### 2.1.3 **Install plumed2.5.2** ```bash tar -xvzf plumed-2.5.2.tgz @@ -52,7 +62,7 @@ export INCLUDE=$PLUMED2_HOME/include:$INCLUDE export PLUMED_KERNEL=/home/dongdong/software/plumed252/lib/libplumedKernel.so ``` -#### **Install gromacs 2019.2** +#### 2.1.4 **Install gromacs 2019.2** ```bash tar -xzvf gromacs-2019.2.tar.gz @@ -69,7 +79,7 @@ Set the bashrc source /software/GMX20192plumed/bin/GMXRC.bash ``` -#### **Install dpdispatcher** +#### 2.2. **Install dpdispatcher** ``` git clone https://github.com/deepmodeling/dpdispatcher.git cd dpdispatcher @@ -77,7 +87,7 @@ python setup.py install ``` dpdispatcher is a tool for job submitting. -### 2.2. **Install rid package** +### 2.3. **Install rid package** Now you have all dependence of RiD (Gromacs, Tensorflow and a conda environment). ~~~bash cd rit-kit @@ -110,9 +120,36 @@ The process of running will be recorded in `(work_path)/recoord.txt` in which it However, if there is NOT a record file in the working path, the whole process will restrat at the very beginning. The old one will become a back-up folder as `old_folder.bk000`. ### 3.1. **CV selection** -In this version, the users can choose the dihedral angles as CVs. rid-kit will remove the dihedral angles of the end of the proteins automatically. In the CV file(`cv.json`), the users can write the indexes of the selected residues, the two dihedral angles ($\psi$ and $\phi$) will be both setted as the CVs. +In this version, the users can choose the dihedral angles as CVs. In the CV file(`cv.json`), the users can write the indexes of the selected residues, the two dihedral angles ($\psi$ and $\phi$) will be both setted as the CVs. + +Let's begin with a simple example, ala2, which has a sequence (1ACE, 2ALA, 3NME).The `cv.json` file can be set as: +```json +{ + "_comment": " dihedral angles: phi, psi ", + "dih_angles" : [ [ {"name" : ["C"], "resid_shift" : -1}, + {"name" : ["N"], "resid_shift" : 0}, + {"name" : ["CA"], "resid_shift" : 0}, + {"name" : ["C"], "resid_shift" : 0} ], + [ {"name" : ["N"], "resid_shift" : 0}, + {"name" : ["CA"], "resid_shift" : 0}, + {"name" : ["C"], "resid_shift" : 0}, + {"name" : ["N"], "resid_shift" : 1} ] + ], + "selected_index": [0, 1, 2], + "alpha_idx_fmt": "%03d", + "angle_idx_fmt": "%02d" +} +``` +`"dih_angles"` is our defination of dihedral angles($\phi$, $\psi$) by default. Users can write the list of `"selected_index"` as their wish. Rid-kit will remove the non-existed dihedral angles of the terminal residues automatically. In this example, `"selected_index": [0, 1, 2]` means we select dihedral angles of the 1st, 2nd and 3rd residues as our CVs. However, the terminal residues (or caps) only have either $\phi$ or $\psi$, or even none of them (e.g. 1ACE and 3NME have no dihedral angles, 2ALA has $\phi$ and $\psi$), so even if we have selected the indexes of 1ACE and 3NME, the total dimension of CVs is **2** which comes from the two dihedral angles of 2ALA. -Plumed will output all selected angles during every md process, and the users can find them in `work_path/iter.0000xx/00.enhcMD/00x/plm.out`, file `angle.rad.out` in the same path is a copy but removing the frame indexes. +Plumed will output all selected angles during every md process, and the users can find them in `work_path/iter.0000xx/00.enhcMD/00x/plm.out`, file `angle.rad.out` in the same path is a copy but removing the frame indexes. Thus, in the previous example of ala2, the processed output `angle.rad.out` will look like: +``` +-2.429137 2.552929 +-2.503469 2.463779 +... +-1.240340 2.390756 +``` +The first column is $\phi$ angle, the second column is $\psi$ angle. These datas will be fed to neural networks later. We will add more features for users to select more different (and customed) CVs. @@ -123,9 +160,9 @@ Every task of RiD can be assigned to either compute nodes or local machine, whic If you want to submit jobs to dispatchng system, like Slurm or PBS, please follow settings like this: ```json "enhcMD": { - "batch":{ + "machine":{ "batch_type": "slurm", - "context_type": "lazy_local", + "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" }, @@ -139,16 +176,15 @@ If you want to submit jobs to dispatchng system, like Slurm or PBS, please follo } }, ``` -`"enhcMD"` represents the name of your job. Key `"batch"` decides where the jobs run, as for batch jobs, set `batch_type=your_dispatching_system`. Key `"resources"` means the resource you apply from the dispatching system. `"group_size"` is the size of each group of tasks which you have submitted, for example, you have 20 Tasks(a command, a Task, like `"gmx mdrun"`) and have `group_size = 10`, then the program will submit `20/10=2` Jobs to the dispatching system for parallel running, and each Job contains 10 Tasks(commands) going sequentially. At last, `"if_cuda_multi_devices"` can help assign tasks to one GPU. +`"enhcMD"` represents the name of your job. Key `"machine"` decides where the jobs run, as for batch jobs, set `batch_type=your_dispatching_system`. Key `"resources"` means the resource you apply from the dispatching system. `"group_size"` is the size of each group of tasks which you have submitted, for example, you have 20 Tasks(a command, a Task, like `"gmx mdrun"`) and have `group_size = 10`, then the program will submit `20/10=2` Jobs to the dispatching system for parallel running, and each Job contains 10 Tasks(commands) going sequentially. At last, `"if_cuda_multi_devices"` can help assign tasks to one GPU. -[TOC] #### 3.2.2. **Local Job** If you want to run jobs locally, please follow settings like this: ```json "cmpf": { - "batch":{ + "machine":{ "batch_type": "shell", - "context_type": "lazy_local", + "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" }, @@ -171,7 +207,7 @@ RiD will run in iterations. Every iteration contains tasks below: 1. Biased MD; 2. Restrained MD; -3. Training neuro network. +3. Training neural network. #### 4.1. a. **Biased MD** From ba761301a8b9b4c82b03355a0d27bd7226aa9451 Mon Sep 17 00:00:00 2001 From: Dead-fisher <1800011721@pku.edu.cn> Date: Tue, 1 Jun 2021 14:31:26 +0800 Subject: [PATCH 44/93] update readme --- README.md | 11 +++++++---- 1 file changed, 7 insertions(+), 4 deletions(-) diff --git a/README.md b/README.md index 852c07c1..fd5f7230 100644 --- a/README.md +++ b/README.md @@ -80,7 +80,7 @@ source /software/GMX20192plumed/bin/GMXRC.bash ``` #### 2.2. **Install dpdispatcher** -``` +```bash git clone https://github.com/deepmodeling/dpdispatcher.git cd dpdispatcher python setup.py install @@ -95,7 +95,7 @@ python setup.py install ~~~ Open python, try `import rid`. -Installation finishs successfully if you get no error. +Installation finishes successfully if you get no error. ## 3. **Quick Start** We offer a simple but complete example in `rid-kit/examples`. RiD process can run either on batch or locally. @@ -140,7 +140,9 @@ Let's begin with a simple example, ala2, which has a sequence (1ACE, 2ALA, 3NME) "angle_idx_fmt": "%02d" } ``` -`"dih_angles"` is our defination of dihedral angles($\phi$, $\psi$) by default. Users can write the list of `"selected_index"` as their wish. Rid-kit will remove the non-existed dihedral angles of the terminal residues automatically. In this example, `"selected_index": [0, 1, 2]` means we select dihedral angles of the 1st, 2nd and 3rd residues as our CVs. However, the terminal residues (or caps) only have either $\phi$ or $\psi$, or even none of them (e.g. 1ACE and 3NME have no dihedral angles, 2ALA has $\phi$ and $\psi$), so even if we have selected the indexes of 1ACE and 3NME, the total dimension of CVs is **2** which comes from the two dihedral angles of 2ALA. +`"dih_angles"` is our defination of dihedral angles($\phi$, $\psi$) by default. Users can write the list of `"selected_index"` as their wish. Rid-kit will remove the non-existed dihedral angles of the terminal residues automatically. In this example, `"selected_index": [0, 1, 2]` means we select dihedral angles of the 1st, 2nd and 3rd residues as our CVs. However, the terminal residues (or caps) have only either $\phi$ or $\psi$, or none of them (e.g. 1ACE and 3NME have no dihedral angles, 2ALA has $\phi$ and $\psi$), so even if we have selected the indexes of 1ACE and 3NME, the total dimension of CVs is **2**, which comes from the two dihedral angles of 2ALA. + +> ***Note***: The indexes in `cv.json` start from **0**, while the indexes of residues in `.gro` file start from **1**. Plumed will output all selected angles during every md process, and the users can find them in `work_path/iter.0000xx/00.enhcMD/00x/plm.out`, file `angle.rad.out` in the same path is a copy but removing the frame indexes. Thus, in the previous example of ala2, the processed output `angle.rad.out` will look like: ``` @@ -223,7 +225,8 @@ A fully connected NN will be trained via sampling data. This network will genera A more detail description of RiD is published now, please see: -> J. Chem. Phys. **148**, 124113 (2018); https://doi.org/10.1063/1.5019675 +> [1] J. Chem. Phys. **148**, 124113 (2018); https://doi.org/10.1063/1.5019675 +> [2] Wang D , Zhang L , Wang H , et al. Efficient sampling of high-dimensional free energy landscapes using adaptive reinforced dynamics[J]. 2021. (Preprints) ## 5. **RiD settingss** From 0c0ed5030281c2c1f3d159994c8e550a5d5c3b2c Mon Sep 17 00:00:00 2001 From: Dead-fisher <1800011721@pku.edu.cn> Date: Tue, 1 Jun 2021 14:31:26 +0800 Subject: [PATCH 45/93] update readme --- README.md | 11 +++++++---- 1 file changed, 7 insertions(+), 4 deletions(-) diff --git a/README.md b/README.md index 852c07c1..fd5f7230 100644 --- a/README.md +++ b/README.md @@ -80,7 +80,7 @@ source /software/GMX20192plumed/bin/GMXRC.bash ``` #### 2.2. **Install dpdispatcher** -``` +```bash git clone https://github.com/deepmodeling/dpdispatcher.git cd dpdispatcher python setup.py install @@ -95,7 +95,7 @@ python setup.py install ~~~ Open python, try `import rid`. -Installation finishs successfully if you get no error. +Installation finishes successfully if you get no error. ## 3. **Quick Start** We offer a simple but complete example in `rid-kit/examples`. RiD process can run either on batch or locally. @@ -140,7 +140,9 @@ Let's begin with a simple example, ala2, which has a sequence (1ACE, 2ALA, 3NME) "angle_idx_fmt": "%02d" } ``` -`"dih_angles"` is our defination of dihedral angles($\phi$, $\psi$) by default. Users can write the list of `"selected_index"` as their wish. Rid-kit will remove the non-existed dihedral angles of the terminal residues automatically. In this example, `"selected_index": [0, 1, 2]` means we select dihedral angles of the 1st, 2nd and 3rd residues as our CVs. However, the terminal residues (or caps) only have either $\phi$ or $\psi$, or even none of them (e.g. 1ACE and 3NME have no dihedral angles, 2ALA has $\phi$ and $\psi$), so even if we have selected the indexes of 1ACE and 3NME, the total dimension of CVs is **2** which comes from the two dihedral angles of 2ALA. +`"dih_angles"` is our defination of dihedral angles($\phi$, $\psi$) by default. Users can write the list of `"selected_index"` as their wish. Rid-kit will remove the non-existed dihedral angles of the terminal residues automatically. In this example, `"selected_index": [0, 1, 2]` means we select dihedral angles of the 1st, 2nd and 3rd residues as our CVs. However, the terminal residues (or caps) have only either $\phi$ or $\psi$, or none of them (e.g. 1ACE and 3NME have no dihedral angles, 2ALA has $\phi$ and $\psi$), so even if we have selected the indexes of 1ACE and 3NME, the total dimension of CVs is **2**, which comes from the two dihedral angles of 2ALA. + +> ***Note***: The indexes in `cv.json` start from **0**, while the indexes of residues in `.gro` file start from **1**. Plumed will output all selected angles during every md process, and the users can find them in `work_path/iter.0000xx/00.enhcMD/00x/plm.out`, file `angle.rad.out` in the same path is a copy but removing the frame indexes. Thus, in the previous example of ala2, the processed output `angle.rad.out` will look like: ``` @@ -223,7 +225,8 @@ A fully connected NN will be trained via sampling data. This network will genera A more detail description of RiD is published now, please see: -> J. Chem. Phys. **148**, 124113 (2018); https://doi.org/10.1063/1.5019675 +> [1] J. Chem. Phys. **148**, 124113 (2018); https://doi.org/10.1063/1.5019675 +> [2] Wang D , Zhang L , Wang H , et al. Efficient sampling of high-dimensional free energy landscapes using adaptive reinforced dynamics[J]. 2021. (Preprints) ## 5. **RiD settingss** From abff6be16f0e0f34dc5e7732c70b8424013a319e Mon Sep 17 00:00:00 2001 From: Dead-fisher <1800011721@pku.edu.cn> Date: Tue, 1 Jun 2021 14:40:52 +0800 Subject: [PATCH 46/93] update main --- examples/main.py | 1 - 1 file changed, 1 deletion(-) diff --git a/examples/main.py b/examples/main.py index 08b6356c..158105d4 100644 --- a/examples/main.py +++ b/examples/main.py @@ -11,7 +11,6 @@ def main(out_dir, mol_dir, rid_json, machine_json, cv_file, init_model, record_n fp = open(rid_json, 'r') jdata = json.load(fp) fp.close() - # record_file = out_dir + record_name record_file = os.path.join(out_dir, record_name) checkpoint = get_checkpoint(record_file) max_tasks = 10 From eb8dddadd57e109fea29122df8aa0ff14764250c Mon Sep 17 00:00:00 2001 From: Dead-fisher <1800011721@pku.edu.cn> Date: Tue, 1 Jun 2021 14:40:52 +0800 Subject: [PATCH 47/93] update main --- examples/main.py | 1 - 1 file changed, 1 deletion(-) diff --git a/examples/main.py b/examples/main.py index 08b6356c..158105d4 100644 --- a/examples/main.py +++ b/examples/main.py @@ -11,7 +11,6 @@ def main(out_dir, mol_dir, rid_json, machine_json, cv_file, init_model, record_n fp = open(rid_json, 'r') jdata = json.load(fp) fp.close() - # record_file = out_dir + record_name record_file = os.path.join(out_dir, record_name) checkpoint = get_checkpoint(record_file) max_tasks = 10 From f314d48e6597746717d46cfe10283115d15572d8 Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Tue, 1 Jun 2021 14:46:13 +0800 Subject: [PATCH 48/93] Update README.md --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index fd5f7230..b30fb5e0 100644 --- a/README.md +++ b/README.md @@ -151,7 +151,7 @@ Plumed will output all selected angles during every md process, and the users ca ... -1.240340 2.390756 ``` -The first column is $\phi$ angle, the second column is $\psi$ angle. These datas will be fed to neural networks later. +The first column is $\phi$ angle, the second column is $\psi$ angle. We will add more features for users to select more different (and customed) CVs. From 2be70c7d6239b36e8f5909174e3778d62d2ad6a8 Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Tue, 1 Jun 2021 14:46:13 +0800 Subject: [PATCH 49/93] Update README.md --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index fd5f7230..b30fb5e0 100644 --- a/README.md +++ b/README.md @@ -151,7 +151,7 @@ Plumed will output all selected angles during every md process, and the users ca ... -1.240340 2.390756 ``` -The first column is $\phi$ angle, the second column is $\psi$ angle. These datas will be fed to neural networks later. +The first column is $\phi$ angle, the second column is $\psi$ angle. We will add more features for users to select more different (and customed) CVs. From b25a3c49463a630d3319b92ca4b317c9d8bbc094 Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Tue, 1 Jun 2021 14:47:33 +0800 Subject: [PATCH 50/93] Update README.md --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index b30fb5e0..ba574b61 100644 --- a/README.md +++ b/README.md @@ -151,7 +151,7 @@ Plumed will output all selected angles during every md process, and the users ca ... -1.240340 2.390756 ``` -The first column is $\phi$ angle, the second column is $\psi$ angle. +These datas are nothing but the dihedral angles in every frame. The first column is $\phi$ angle, the second column is $\psi$ angle. We will add more features for users to select more different (and customed) CVs. From 9ac64f238cee04f169085d8f41ade12492e71d63 Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Tue, 1 Jun 2021 14:47:33 +0800 Subject: [PATCH 51/93] Update README.md --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index b30fb5e0..ba574b61 100644 --- a/README.md +++ b/README.md @@ -151,7 +151,7 @@ Plumed will output all selected angles during every md process, and the users ca ... -1.240340 2.390756 ``` -The first column is $\phi$ angle, the second column is $\psi$ angle. +These datas are nothing but the dihedral angles in every frame. The first column is $\phi$ angle, the second column is $\psi$ angle. We will add more features for users to select more different (and customed) CVs. From a6b4ab89175e8657249bfd89d4bc11250e87723e Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Tue, 1 Jun 2021 14:48:51 +0800 Subject: [PATCH 52/93] Update README.md --- README.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/README.md b/README.md index ba574b61..8fe7deb5 100644 --- a/README.md +++ b/README.md @@ -163,7 +163,7 @@ If you want to submit jobs to dispatchng system, like Slurm or PBS, please follo ```json "enhcMD": { "machine":{ - "batch_type": "slurm", + "batch_type": "Slurm", "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" @@ -185,7 +185,7 @@ If you want to run jobs locally, please follow settings like this: ```json "cmpf": { "machine":{ - "batch_type": "shell", + "batch_type": "Shell", "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" From b31ed1470f3da46d052ef3931526873cff76bc2b Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Tue, 1 Jun 2021 14:48:51 +0800 Subject: [PATCH 53/93] Update README.md --- README.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/README.md b/README.md index ba574b61..8fe7deb5 100644 --- a/README.md +++ b/README.md @@ -163,7 +163,7 @@ If you want to submit jobs to dispatchng system, like Slurm or PBS, please follo ```json "enhcMD": { "machine":{ - "batch_type": "slurm", + "batch_type": "Slurm", "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" @@ -185,7 +185,7 @@ If you want to run jobs locally, please follow settings like this: ```json "cmpf": { "machine":{ - "batch_type": "shell", + "batch_type": "Shell", "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" From d81c4801759c34db67f060774fb799344381a30f Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Wed, 2 Jun 2021 09:48:45 +0800 Subject: [PATCH 54/93] Update machine.json --- examples/jsons/machine.json | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/examples/jsons/machine.json b/examples/jsons/machine.json index c58d13c6..237301a3 100644 --- a/examples/jsons/machine.json +++ b/examples/jsons/machine.json @@ -21,7 +21,7 @@ "post_enhc": { "machine":{ - "batch_type": "slurm", + "batch_type": "Slurm", "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" @@ -38,7 +38,7 @@ "resMD": { "machine":{ - "batch_type": "slurm", + "batch_type": "Slurm", "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" @@ -55,7 +55,7 @@ "cmpf": { "machine":{ - "batch_type": "shell", + "batch_type": "Shell", "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" @@ -72,7 +72,7 @@ "train": { "machine":{ - "batch_type": "slurm", + "batch_type": "Slurm", "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" From 79e1033d99094e8f3c5e4a3ac1c4deb064041e19 Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Wed, 2 Jun 2021 09:48:45 +0800 Subject: [PATCH 55/93] Update machine.json --- examples/jsons/machine.json | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/examples/jsons/machine.json b/examples/jsons/machine.json index c58d13c6..237301a3 100644 --- a/examples/jsons/machine.json +++ b/examples/jsons/machine.json @@ -21,7 +21,7 @@ "post_enhc": { "machine":{ - "batch_type": "slurm", + "batch_type": "Slurm", "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" @@ -38,7 +38,7 @@ "resMD": { "machine":{ - "batch_type": "slurm", + "batch_type": "Slurm", "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" @@ -55,7 +55,7 @@ "cmpf": { "machine":{ - "batch_type": "shell", + "batch_type": "Shell", "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" @@ -72,7 +72,7 @@ "train": { "machine":{ - "batch_type": "slurm", + "batch_type": "Slurm", "context_type": "LazyLocalContext", "local_root": "./", "remote_root": "./" From 0398836e1c610ae0fdcf77761482dc6f19d49021 Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Wed, 2 Jun 2021 09:53:36 +0800 Subject: [PATCH 56/93] Update enhcMD.py --- rid/enhcMD.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/rid/enhcMD.py b/rid/enhcMD.py index b2683ab0..879089ed 100644 --- a/rid/enhcMD.py +++ b/rid/enhcMD.py @@ -232,11 +232,11 @@ def post_enhc (iter_index, print('rid.py:post_enhc:gmx_split_cmd', gmx_split_cmd) print('rid.py:post_enhc:work path', work_path) - batch = set_batch(machine_json, target="post_enhc") + machine = set_machine(machine_json, target="post_enhc") resources = set_resource(machine_json, target="post_enhc") all_task_relpath = [os.path.relpath(ii, work_path) for ii in all_task] gmx_split_task = [ Task(command=gmx_split_cmd, task_work_path=ii, outlog='gmx_split.log', errlog='gmx_split.log') for ii in all_task_relpath ] - gmx_split_submission = Submission(work_base=work_path, resources=resources, batch=batch, task_list=gmx_split_task) + gmx_split_submission = Submission(work_base=work_path, resources=resources, machine=machine, task_list=gmx_split_task) gmx_split_submission.run_submission() for ii in range(numb_walkers) : From a6ac8459e474924a5edb5dfb390fa0d06445e0b2 Mon Sep 17 00:00:00 2001 From: Yanze Wang <43460571+Dead-fisher@users.noreply.github.com> Date: Wed, 2 Jun 2021 09:53:36 +0800 Subject: [PATCH 57/93] Update enhcMD.py --- rid/enhcMD.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/rid/enhcMD.py b/rid/enhcMD.py index b2683ab0..879089ed 100644 --- a/rid/enhcMD.py +++ b/rid/enhcMD.py @@ -232,11 +232,11 @@ def post_enhc (iter_index, print('rid.py:post_enhc:gmx_split_cmd', gmx_split_cmd) print('rid.py:post_enhc:work path', work_path) - batch = set_batch(machine_json, target="post_enhc") + machine = set_machine(machine_json, target="post_enhc") resources = set_resource(machine_json, target="post_enhc") all_task_relpath = [os.path.relpath(ii, work_path) for ii in all_task] gmx_split_task = [ Task(command=gmx_split_cmd, task_work_path=ii, outlog='gmx_split.log', errlog='gmx_split.log') for ii in all_task_relpath ] - gmx_split_submission = Submission(work_base=work_path, resources=resources, batch=batch, task_list=gmx_split_task) + gmx_split_submission = Submission(work_base=work_path, resources=resources, machine=machine, task_list=gmx_split_task) gmx_split_submission.run_submission() for ii in range(numb_walkers) : From 873951151bc4b1fcfa3d2f64b7542779e3b680c3 Mon Sep 17 00:00:00 2001 From: Dead-fisher <1800011721@pku.edu.cn> Date: Wed, 2 Jun 2021 10:54:34 +0800 Subject: [PATCH 58/93] update pbtxt file --- tests/benchmark_case/000/graph.000.pb | Bin 506772 -> 0 bytes tests/benchmark_case/000/graph.001.pb | Bin 506772 -> 0 bytes 2 files changed, 0 insertions(+), 0 deletions(-) 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b/tests/benchmark_json/cv.json new file mode 100644 index 00000000..b4870c6e --- /dev/null +++ b/tests/benchmark_json/cv.json @@ -0,0 +1,18 @@ +{ + "_comment": " dihedral angles: phi, psi ", + "dih_angles" : [ [ {"name" : ["C"], "resid_shift" : -1}, + {"name" : ["N"], "resid_shift" : 0}, + {"name" : ["CA"], "resid_shift" : 0}, + {"name" : ["C"], "resid_shift" : 0} ], + [ {"name" : ["N"], "resid_shift" : 0}, + {"name" : ["CA"], "resid_shift" : 0}, + {"name" : ["C"], "resid_shift" : 0}, + {"name" : ["N"], "resid_shift" : 1} ] + ], + "selected_index": [0, 1], + "alpha_idx_fmt": "%03d", + "angle_idx_fmt": "%02d", + "hp_residues": ["ACE", "ALA", "NME"], + "dist_atom": ["N", "CA"], + "dist_excl": 0.1 +} diff --git a/tests/benchmark_json/cv_make_res.json b/tests/benchmark_json/cv_make_res.json new file mode 100644 index 00000000..d6ed0861 --- /dev/null +++ b/tests/benchmark_json/cv_make_res.json @@ -0,0 +1,15 @@ +{ + "_comment": " dihedral angles: phi, psi ", + "dih_angles" : [ [ {"name" : ["C"], "resid_shift" : -1}, + {"name" : ["N"], "resid_shift" : 0}, + {"name" : ["CA"], "resid_shift" : 0}, + {"name" : ["C"], "resid_shift" : 0} ], + [ {"name" : ["N"], "resid_shift" : 0}, + {"name" : ["CA"], "resid_shift" : 0}, + {"name" : ["C"], "resid_shift" : 0}, + {"name" : ["N"], "resid_shift" : 1} ] + ], + "selected_index": [0, 1, 2], + "alpha_idx_fmt": "%03d", + "angle_idx_fmt": "%02d" +} diff --git a/tests/benchmark_json/cv_post_res.json b/tests/benchmark_json/cv_post_res.json new file mode 100644 index 00000000..4737e639 --- /dev/null +++ b/tests/benchmark_json/cv_post_res.json @@ -0,0 +1,15 @@ +{ + "_comment": " dihedral angles: phi, psi ", + "dih_angles" : [ [ {"name" : ["C"], "resid_shift" : -1}, + {"name" : ["N"], "resid_shift" : 0}, + {"name" : ["CA"], "resid_shift" : 0}, + {"name" : ["C"], "resid_shift" : 0} ], + [ {"name" : ["N"], "resid_shift" : 0}, + {"name" : ["CA"], "resid_shift" : 0}, + {"name" : ["C"], "resid_shift" : 0}, + {"name" : ["N"], "resid_shift" : 1} ] + ], + "selected_index": [0, 1], + "alpha_idx_fmt": "%03d", + "angle_idx_fmt": "%02d" +} diff --git a/tests/benchmark_json/machine.json b/tests/benchmark_json/machine.json new file mode 100644 index 00000000..43a4ea8b --- /dev/null +++ b/tests/benchmark_json/machine.json @@ -0,0 +1,89 @@ +{ + "_comment": "system resources", + + + "enhcMD": { + "batch":{ + "batch_type": "slurm", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": "GPU_2080Ti", + "number_node": 1, + "cpu_per_node": 8, + "gpu_per_node": 1, + "group_size": 1, + "if_cuda_multi_devices": false + } + }, + + "post_enhc": { + "batch":{ + "batch_type": "slurm", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": "GPU_2080Ti", + "number_node": 1, + "cpu_per_node": 4, + "gpu_per_node": 0, + "group_size": 1, + "if_cuda_multi_devices": false + } + }, + + "resMD": { + "batch":{ + "batch_type": "slurm", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": "GPU_2080Ti", + "number_node": 1, + "cpu_per_node": 8, + "gpu_per_node": 1, + "group_size": 10, + "if_cuda_multi_devices": false + } + }, + + "cmpf": { + "batch":{ + "batch_type": "shell", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": null, + "number_node": null, + "cpu_per_node": null, + "gpu_per_node": 0, + "group_size": 1000, + "if_cuda_multi_devices": false + } + }, + + "train": { + "batch":{ + "batch_type": "slurm", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": "GPU_2080Ti", + "number_node": 1, + "cpu_per_node": 8, + "gpu_per_node": 1, + "group_size": 1, + "if_cuda_multi_devices": false + } + } +} \ No newline at end of file diff --git a/tests/benchmark_json/rid.json b/tests/benchmark_json/rid.json new file mode 100644 index 00000000..1faefbed --- /dev/null +++ b/tests/benchmark_json/rid.json @@ -0,0 +1,68 @@ +{ + "_comment": "Gromacs settings", + "gmx_prep": "gmx grompp -maxwarn 1", + "gmx_run": "gmx mdrun -ntmpi 1", + "gmx_split_traj": "echo 0 | gmx trjconv -sep -f traj.trr -o confs/conf.gro -vel", + + "_comment": "Simulation settings", + "template_dir": "./template", + "init_graph": [], + "numb_iter": 3, + "bf_traj_stride": 500, + + "_comment": "00.bias", + "numb_walkers": 2, + "bias_trust_lvl_1": 2, + "bias_trust_lvl_2": 3, + "bias_nsteps": 2000, + "bias_frame_freq": 2, + "sel_threshold": 2, + "cluster_threshold": 1.5, + "num_of_cluster_threshhold": 8, + "max_sel": 30, + "bias_dt": 0.002, + "bias_temperature": 320, + "enhc_thread": 8, + + "_comment": "01.res", + "res_nsteps": 25000, + "res_frame_freq": 50, + "res_dt": 0.002, + "res_temperature": 320, + "res_kappa": 500, + "res_traj_stride": 500, + "res_ang_stride": 5, + "res_prt_file": "plm.res.out", + "res_cmpf_error": false, + "init_numb_cluster_upper": 26, + "init_numb_cluster_lower": 16, + "_comment": "for md without bias", + "conf_start": 0, + "conf_every": 1, + "res_thread": 8, + + "_comment": "02.train", + "numb_model": 4, + + "_comment": "training parameters", + "neurons": [ 256, 128, 64, 32 ], + "resnet": true, + "batch_size": 128, + "numb_epoches": 2000, + "starter_lr": 0.0008, + "decay_steps": 120, + "decay_rate": 0.96, + "res_iter": 13, + "res_numb_epoches": 2000, + "res_starter_lr": 0.0008, + "res_olddata_ratio": 7, + "res_decay_steps": 120, + "res_decay_rate": 0.96, + "train_thread": 8, + + "cleanup": false, + + "_comment": "That's all" +} + + diff --git a/tests/benchmark_json/rid_make_res.json b/tests/benchmark_json/rid_make_res.json new file mode 100644 index 00000000..31bc5a95 --- /dev/null +++ b/tests/benchmark_json/rid_make_res.json @@ -0,0 +1,32 @@ +{ + "_comment": "00.bias", + "numb_walkers": 2, + "bias_trust_lvl_1": 2, + "bias_trust_lvl_2": 3, + "bias_nsteps": 2000, + "bias_frame_freq": 2, + "sel_threshold": 2, + "cluster_threshold": 1.5, + "num_of_cluster_threshhold": 2, + "max_sel": 30, + + "_comment": "01.res", + "res_nsteps": 25000, + "res_frame_freq": 50, + "res_dt": 0.002, + "res_temperature": 320, + "res_kappa": 500, + "res_traj_stride": 500, + "res_ang_stride": 5, + "res_prt_file": "plm.res.out", + "res_cmpf_error": false, + "init_numb_cluster_upper": 26, + "init_numb_cluster_lower": 1, + "_comment": "for md without bias", + "conf_start": 0, + "conf_every": 1, + + "_comment": "That's all" +} + + diff --git a/tests/benchmark_json/rid_not_enough.json b/tests/benchmark_json/rid_not_enough.json new file mode 100644 index 00000000..c517ac66 --- /dev/null +++ b/tests/benchmark_json/rid_not_enough.json @@ -0,0 +1,7 @@ +{ + "_comment": "00.bias", + "numb_walkers": 1000, + "_comment": "That's all" +} + + diff --git a/tests/benchmark_json/rid_test_train.json b/tests/benchmark_json/rid_test_train.json new file mode 100644 index 00000000..9ffe50c0 --- /dev/null +++ b/tests/benchmark_json/rid_test_train.json @@ -0,0 +1,42 @@ +{ + + + "_comment": "02.train", + "numb_model": 2, + + "_comment": "training parameters", + "neurons": [ 10, 11, 12, 13 ], + "resnet": true, + "batch_size": 128, + "numb_epoches": 2000, + "starter_lr": 0.0008, + "decay_steps": 120, + "decay_rate": 0.96, + "res_iter": 13, + "res_numb_epoches": 2000, + "res_starter_lr": 0.0008, + "res_olddata_ratio": 7, + "res_decay_steps": 120, + "res_decay_rate": 0.96, + + "_comment": "system resources", + "machine_type": "Slurm", + "queue_name": "GPU_2080Ti", + "cleanup": true, + "enhc_thread": 8, + "res_thread": 8, + "train_thread": 8, + + "train_number_node": 1, + "train_cpu_per_node": 8, + "train_gpu_per_node": 1, + "train_group_size": 1, + + "if_cuda_multi_devices": false, + "export_sources": [ + "PATH=/home/dongdong/gromacs-dp-rid/bin:$PATH" + ], + "_comment": "That's all" +} + + diff --git a/tests/benchmark_mol/conf0.gro b/tests/benchmark_mol/conf0.gro new file mode 100644 index 00000000..82185b30 --- /dev/null +++ b/tests/benchmark_mol/conf0.gro @@ -0,0 +1,1174 @@ +Protein + 1171 + 1ACE HH31 1 1.449 0.988 0.242 -0.9936 1.6507 1.6958 + 1ACE CH3 2 1.551 1.022 0.260 -0.1354 0.4563 -0.5600 + 1ACE HH32 3 1.594 0.954 0.333 0.0205 0.6856 -0.4382 + 1ACE HH33 4 1.548 1.120 0.307 -1.6125 1.5293 -2.7297 + 1ACE C 5 1.631 1.022 0.134 1.1152 -0.0372 -0.5062 + 1ACE O 6 1.611 0.926 0.047 -0.2428 0.2870 0.2676 + 2ALA N 7 1.726 1.110 0.115 -0.0896 -0.3111 -0.3269 + 2ALA H 8 1.741 1.186 0.179 0.1660 -0.4026 -0.2767 + 2ALA CA 9 1.814 1.118 -0.003 -0.7259 0.0055 -1.0004 + 2ALA HA 10 1.827 1.018 -0.044 1.8642 -0.8781 1.6394 + 2ALA CB 11 1.749 1.215 -0.103 0.1123 1.0505 -0.3134 + 2ALA HB1 12 1.696 1.296 -0.053 -1.1084 0.3080 -0.3724 + 2ALA HB2 13 1.677 1.155 -0.158 0.0740 -0.5057 1.3435 + 2ALA HB3 14 1.814 1.252 -0.182 -0.4691 2.2067 -0.2785 + 2ALA C 15 1.967 1.153 0.025 -0.4707 -0.4459 -0.9074 + 2ALA O 16 1.996 1.216 0.128 0.2190 0.1673 0.3551 + 3NME N 17 2.054 1.099 -0.055 0.2170 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8SOL HW1 36 0.299 -0.028 0.193 -1.2096 1.8378 -1.1808 + 8SOL HW2 37 0.372 0.099 0.230 1.6872 -0.2727 0.7148 + 9SOL OW 38 1.000 1.932 1.032 -0.1429 0.4491 0.0133 + 9SOL HW1 39 0.965 1.853 0.990 0.2796 0.4328 -0.3095 + 9SOL HW2 40 1.089 1.909 1.057 -0.5254 0.3253 1.3084 + 10SOL OW 41 1.915 1.863 1.577 0.0881 -0.9339 0.0014 + 10SOL HW1 42 2.006 1.892 1.573 0.4202 -1.8677 0.5166 + 10SOL HW2 43 1.893 1.840 1.487 0.0072 0.2958 -0.3150 + 11SOL OW 44 0.665 1.570 0.284 -0.2534 0.2218 0.1449 + 11SOL HW1 45 0.663 1.519 0.365 0.0180 -0.5075 -0.2919 + 11SOL HW2 46 0.590 1.538 0.234 -0.6924 1.0023 0.2956 + 12SOL OW 47 2.083 1.289 0.874 -0.1429 -0.8969 0.0014 + 12SOL HW1 48 2.083 1.257 0.964 0.9062 -1.9530 -0.3495 + 12SOL HW2 49 2.159 1.248 0.834 -0.0330 0.3318 -1.1083 + 13SOL OW 50 0.272 1.068 1.190 0.1607 0.7921 -0.2977 + 13SOL HW1 51 0.307 0.989 1.149 1.6042 1.1706 0.1478 + 13SOL HW2 52 0.182 1.074 1.158 0.0156 -1.0503 -0.2938 + 14SOL OW 53 1.247 0.808 1.706 -0.5124 0.1163 0.0043 + 14SOL HW1 54 1.243 0.817 1.610 -0.1822 -2.1920 -0.2795 + 14SOL HW2 55 1.340 0.793 1.725 -0.6982 -0.3017 0.6005 + 15SOL OW 56 0.061 0.941 0.785 0.1734 0.3405 -0.0227 + 15SOL HW1 57 -0.014 0.912 0.838 -1.1616 2.3671 -0.7006 + 15SOL HW2 58 0.043 0.907 0.697 1.3668 -1.2772 0.2922 + 16SOL OW 59 0.919 0.159 0.995 -0.3454 0.9509 -0.1558 + 16SOL HW1 60 0.885 0.088 1.050 1.4108 -2.6243 -3.2382 + 16SOL HW2 61 0.843 0.190 0.947 -0.8705 -0.2176 -0.1209 + 17SOL OW 62 0.635 1.545 1.015 0.4487 -0.2452 0.3480 + 17SOL HW1 63 0.642 1.453 1.041 -0.3725 -0.4279 -0.0484 + 17SOL HW2 64 0.692 1.591 1.077 -1.3102 -0.6765 2.4376 + 18SOL OW 65 0.453 1.300 1.701 -0.3449 0.2860 -0.0219 + 18SOL HW1 66 0.510 1.283 1.626 -1.7705 0.7250 -1.2661 + 18SOL HW2 67 0.371 1.255 1.679 -0.9773 0.8821 1.0268 + 19SOL OW 68 1.533 1.861 1.978 -0.1178 0.4030 -0.4196 + 19SOL HW1 69 1.480 1.781 1.983 -3.6802 2.5372 -0.6168 + 19SOL HW2 70 1.592 1.846 1.904 0.6259 -2.6491 0.6403 + 20SOL OW 71 1.599 1.744 1.365 0.3957 -0.7408 -0.0806 + 20SOL HW1 72 1.581 1.800 1.440 1.7755 -0.6318 0.1966 + 20SOL HW2 73 1.514 1.734 1.322 -0.0346 0.9678 0.2686 + 21SOL OW 74 0.253 1.679 1.230 -0.4395 0.3996 0.7773 + 21SOL HW1 75 0.236 1.608 1.292 0.9622 0.7816 1.6283 + 21SOL HW2 76 0.282 1.634 1.150 0.4347 -0.0054 1.3049 + 22SOL OW 77 0.188 0.671 0.868 0.2938 -0.1461 -0.1299 + 22SOL HW1 78 0.156 0.758 0.848 -0.4371 -0.4977 -0.5375 + 22SOL HW2 79 0.174 0.660 0.962 1.4788 0.6010 0.1560 + 23SOL OW 80 0.908 2.029 1.279 0.2107 -0.6512 0.4139 + 23SOL HW1 81 0.963 2.107 1.283 0.4343 -0.6759 -1.3384 + 23SOL HW2 82 0.931 1.988 1.196 -1.5596 -1.3515 0.2295 + 24SOL OW 83 0.883 0.620 0.644 -0.4467 -0.3938 0.3945 + 24SOL HW1 84 0.793 0.650 0.655 -0.5077 0.4823 -1.9940 + 24SOL HW2 85 0.875 0.532 0.609 -0.3114 -0.9200 1.6167 + 25SOL OW 86 1.650 0.107 1.977 -0.4282 0.1445 0.1626 + 25SOL HW1 87 1.655 0.070 2.064 0.7684 -1.3987 -0.5217 + 25SOL HW2 88 1.643 0.031 1.919 -1.5793 1.1410 -1.0758 + 26SOL OW 89 1.243 0.322 1.809 -0.4589 -0.4046 -0.3024 + 26SOL HW1 90 1.233 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0.073 2.225 0.0768 0.0177 -0.5428 + 359SOL HW1 1089 0.984 0.004 2.217 1.4357 1.0924 0.4775 + 359SOL HW2 1090 0.836 0.028 2.240 1.0100 -1.3817 0.6035 + 360SOL OW 1091 0.820 1.873 0.444 0.1978 -0.2110 0.1498 + 360SOL HW1 1092 0.856 1.891 0.531 1.5657 -0.6513 -0.2967 + 360SOL HW2 1093 0.734 1.914 0.445 0.3520 0.1432 1.5705 + 361SOL OW 1094 2.042 0.227 1.456 0.1054 -0.0094 -0.5000 + 361SOL HW1 1095 2.084 0.301 1.498 -0.2740 0.8626 -1.6081 + 361SOL HW2 1096 2.104 0.197 1.389 -0.2190 0.0462 -0.8313 + 362SOL OW 1097 1.762 0.126 1.012 -0.2040 0.2361 0.0604 + 362SOL HW1 1098 1.728 0.208 1.048 0.2997 0.5143 -0.0836 + 362SOL HW2 1099 1.685 0.073 0.994 -0.4890 0.2216 1.2475 + 363SOL OW 1100 0.049 1.686 0.086 -0.2445 -0.8942 -0.0826 + 363SOL HW1 1101 0.106 1.636 0.027 0.0284 -1.1835 0.4249 + 363SOL HW2 1102 -0.016 1.623 0.115 -1.8574 -0.1929 -1.9457 + 364SOL OW 1103 0.390 0.825 1.902 -0.0948 -0.1666 0.4582 + 364SOL HW1 1104 0.337 0.755 1.940 -1.4905 -0.0320 -1.1242 + 364SOL HW2 1105 0.480 0.796 1.915 -0.6168 -2.5510 -0.6113 + 365SOL OW 1106 1.236 1.828 1.108 -0.5469 0.3022 0.0213 + 365SOL HW1 1107 1.259 1.769 1.036 2.3191 0.1320 0.9283 + 365SOL HW2 1108 1.228 1.771 1.184 -0.2984 0.8035 0.4303 + 366SOL OW 1109 0.854 2.097 0.703 -0.0154 0.6119 0.3150 + 366SOL HW1 1110 0.770 2.127 0.669 -0.2376 2.2071 2.1048 + 366SOL HW2 1111 0.850 2.001 0.696 -0.9964 0.7448 -1.7443 + 367SOL OW 1112 1.993 1.519 0.082 0.4869 0.5365 -0.1296 + 367SOL HW1 1113 1.913 1.492 0.036 -0.6547 0.4998 1.7702 + 367SOL HW2 1114 2.032 1.437 0.112 0.4271 0.6303 0.2107 + 368SOL OW 1115 0.877 0.970 1.581 0.2506 0.3834 -0.1790 + 368SOL HW1 1116 0.815 0.898 1.586 -0.5193 0.9637 -0.9283 + 368SOL HW2 1117 0.941 0.942 1.515 1.1499 -0.4592 1.0100 + 369SOL OW 1118 1.460 2.095 1.725 -0.0909 -0.2109 0.3728 + 369SOL HW1 1119 1.386 2.091 1.785 0.3894 -1.2162 0.9174 + 369SOL HW2 1120 1.427 2.056 1.644 0.1235 -1.6517 0.9454 + 370SOL OW 1121 0.016 0.201 1.301 0.2731 -0.0619 0.0173 + 370SOL HW1 1122 0.005 0.167 1.212 0.5581 0.8710 -0.3833 + 370SOL HW2 1123 0.105 0.236 1.303 -0.2219 1.2480 0.2031 + 371SOL OW 1124 1.708 1.359 0.500 -0.4260 -0.0477 0.2657 + 371SOL HW1 1125 1.647 1.427 0.468 -0.1055 1.0651 1.8900 + 371SOL HW2 1126 1.794 1.392 0.475 -0.4153 -1.8565 -2.4592 + 372SOL OW 1127 1.005 1.679 0.913 -0.5824 0.1662 0.1638 + 372SOL HW1 1128 1.080 1.632 0.876 -1.5531 0.2985 -2.1665 + 372SOL HW2 1129 0.945 1.610 0.941 0.2759 0.0612 1.8304 + 373SOL OW 1130 1.532 0.984 1.925 -0.1707 -0.7100 0.0475 + 373SOL HW1 1131 1.531 1.021 2.013 -0.8289 1.0909 -0.6539 + 373SOL HW2 1132 1.562 1.056 1.869 1.3519 -2.1510 -1.0844 + 374SOL OW 1133 2.198 0.418 0.598 -0.2026 0.0609 -0.0236 + 374SOL HW1 1134 2.107 0.442 0.614 -0.7915 -1.6935 -0.5565 + 374SOL HW2 1135 2.244 0.446 0.678 -0.6581 3.3535 -0.7836 + 375SOL OW 1136 2.122 0.755 0.343 0.2837 -0.7974 0.4511 + 375SOL HW1 1137 2.146 0.822 0.407 0.5879 -1.2960 0.8693 + 375SOL HW2 1138 2.204 0.709 0.325 0.1887 -0.6906 -0.2609 + 376SOL OW 1139 1.157 1.962 0.755 -0.1328 0.9414 0.5517 + 376SOL HW1 1140 1.088 1.983 0.818 -0.6580 1.2067 -0.1014 + 376SOL HW2 1141 1.151 2.031 0.689 -1.4184 -0.7750 -1.2457 + 377SOL OW 1142 0.556 1.541 2.099 -0.2393 -0.4931 -0.4076 + 377SOL HW1 1143 0.634 1.597 2.098 0.2255 -1.1272 -0.0432 + 377SOL HW2 1144 0.588 1.456 2.070 -0.8062 -0.7510 -0.2733 + 378SOL OW 1145 2.193 1.779 0.826 -0.1308 -0.1368 0.4452 + 378SOL HW1 1146 2.175 1.755 0.917 -0.5971 -0.2183 0.3337 + 378SOL HW2 1147 2.270 1.726 0.802 0.5209 0.5098 1.0492 + 379SOL OW 1148 1.004 0.671 1.073 0.4570 0.4866 -0.3631 + 379SOL HW1 1149 0.939 0.611 1.109 1.2136 -0.1516 -0.0296 + 379SOL HW2 1150 1.076 0.614 1.044 0.9676 1.1932 -0.5171 + 380SOL OW 1151 1.369 1.238 2.263 0.0185 -0.0342 0.7951 + 380SOL HW1 1152 1.306 1.175 2.297 -0.5772 0.2349 0.2141 + 380SOL HW2 1153 1.373 1.221 2.169 0.3529 0.3629 0.7307 + 381SOL OW 1154 1.367 2.203 2.062 0.1345 -0.4828 0.0990 + 381SOL HW1 1155 1.376 2.270 2.130 -1.0801 -0.5051 0.3243 + 381SOL HW2 1156 1.452 2.159 2.059 1.1237 1.3731 -0.4122 + 382SOL OW 1157 0.113 1.677 0.449 -0.6821 0.1040 -0.1077 + 382SOL HW1 1158 0.194 1.693 0.400 -0.5848 -0.4140 -0.1216 + 382SOL HW2 1159 0.051 1.647 0.382 -1.0334 0.9383 -0.1785 + 383SOL OW 1160 1.561 0.959 1.342 0.5378 -0.4515 0.1382 + 383SOL HW1 1161 1.512 0.883 1.312 0.0693 -0.5561 1.1260 + 383SOL HW2 1162 1.630 0.971 1.277 0.6971 -1.7948 0.0386 + 384SOL OW 1163 1.315 0.995 1.047 0.2691 0.2358 0.1095 + 384SOL HW1 1164 1.346 1.004 0.957 -1.2299 -0.5085 -0.5142 + 384SOL HW2 1165 1.321 1.084 1.083 1.6792 0.3881 -0.4250 + 385SOL OW 1166 1.765 0.951 1.122 -0.2136 0.2632 -0.2596 + 385SOL HW1 1167 1.790 0.922 1.034 -0.8580 -0.5976 -0.1779 + 385SOL HW2 1168 1.722 1.035 1.108 1.1220 0.9113 -0.5821 + 386SOL OW 1169 2.127 0.850 1.814 -0.2973 0.0311 -0.6356 + 386SOL HW1 1170 2.185 0.774 1.801 -0.1498 0.0034 0.1155 + 386SOL HW2 1171 2.052 0.833 1.756 -1.8754 -2.3814 1.8525 + 2.26968 2.26968 2.26968 diff --git a/tests/benchmark_mol/conf1.gro b/tests/benchmark_mol/conf1.gro new file mode 100644 index 00000000..82185b30 --- /dev/null +++ b/tests/benchmark_mol/conf1.gro @@ -0,0 +1,1174 @@ +Protein + 1171 + 1ACE HH31 1 1.449 0.988 0.242 -0.9936 1.6507 1.6958 + 1ACE CH3 2 1.551 1.022 0.260 -0.1354 0.4563 -0.5600 + 1ACE HH32 3 1.594 0.954 0.333 0.0205 0.6856 -0.4382 + 1ACE HH33 4 1.548 1.120 0.307 -1.6125 1.5293 -2.7297 + 1ACE C 5 1.631 1.022 0.134 1.1152 -0.0372 -0.5062 + 1ACE O 6 1.611 0.926 0.047 -0.2428 0.2870 0.2676 + 2ALA N 7 1.726 1.110 0.115 -0.0896 -0.3111 -0.3269 + 2ALA H 8 1.741 1.186 0.179 0.1660 -0.4026 -0.2767 + 2ALA CA 9 1.814 1.118 -0.003 -0.7259 0.0055 -1.0004 + 2ALA HA 10 1.827 1.018 -0.044 1.8642 -0.8781 1.6394 + 2ALA CB 11 1.749 1.215 -0.103 0.1123 1.0505 -0.3134 + 2ALA HB1 12 1.696 1.296 -0.053 -1.1084 0.3080 -0.3724 + 2ALA HB2 13 1.677 1.155 -0.158 0.0740 -0.5057 1.3435 + 2ALA HB3 14 1.814 1.252 -0.182 -0.4691 2.2067 -0.2785 + 2ALA C 15 1.967 1.153 0.025 -0.4707 -0.4459 -0.9074 + 2ALA O 16 1.996 1.216 0.128 0.2190 0.1673 0.3551 + 3NME N 17 2.054 1.099 -0.055 0.2170 -0.2494 0.0308 + 3NME H 18 2.016 1.032 -0.121 -1.9535 -3.4445 4.0275 + 3NME CH3 19 2.197 1.124 -0.065 -0.3875 -0.0214 -0.0264 + 3NME HH31 20 2.223 1.222 -0.026 -2.7445 0.6034 0.1200 + 3NME HH32 21 2.247 1.051 -0.001 1.7176 1.2831 -0.1046 + 3NME HH33 22 2.224 1.104 -0.168 -1.8769 -0.0994 -0.4307 + 4SOL OW 23 0.969 0.865 0.756 -0.1387 -0.4479 -0.0404 + 4SOL HW1 24 0.929 0.789 0.714 -0.3157 -1.5595 1.9961 + 4SOL HW2 25 1.058 0.837 0.777 -0.2899 -0.2159 0.9731 + 5SOL OW 26 1.447 1.973 0.840 0.0636 -0.7298 0.2809 + 5SOL HW1 27 1.354 1.993 0.850 0.1421 -0.8472 1.4521 + 5SOL HW2 28 1.451 1.911 0.767 -0.6812 -0.1400 -0.2780 + 6SOL OW 29 1.972 1.366 1.813 0.5468 -0.1801 0.5130 + 6SOL HW1 30 1.928 1.283 1.832 -0.8058 0.4037 0.1005 + 6SOL HW2 31 2.002 1.396 1.899 2.6459 -1.8992 0.4599 + 7SOL OW 32 0.032 1.157 1.090 0.3055 0.5359 0.1217 + 7SOL HW1 33 0.059 1.238 1.046 0.5765 0.5474 0.3034 + 7SOL HW2 34 -0.063 1.160 1.089 0.2789 0.0626 -1.3380 + 8SOL OW 35 0.376 0.023 0.171 0.3132 0.1674 0.0140 + 8SOL HW1 36 0.299 -0.028 0.193 -1.2096 1.8378 -1.1808 + 8SOL HW2 37 0.372 0.099 0.230 1.6872 -0.2727 0.7148 + 9SOL OW 38 1.000 1.932 1.032 -0.1429 0.4491 0.0133 + 9SOL HW1 39 0.965 1.853 0.990 0.2796 0.4328 -0.3095 + 9SOL HW2 40 1.089 1.909 1.057 -0.5254 0.3253 1.3084 + 10SOL OW 41 1.915 1.863 1.577 0.0881 -0.9339 0.0014 + 10SOL HW1 42 2.006 1.892 1.573 0.4202 -1.8677 0.5166 + 10SOL HW2 43 1.893 1.840 1.487 0.0072 0.2958 -0.3150 + 11SOL OW 44 0.665 1.570 0.284 -0.2534 0.2218 0.1449 + 11SOL HW1 45 0.663 1.519 0.365 0.0180 -0.5075 -0.2919 + 11SOL HW2 46 0.590 1.538 0.234 -0.6924 1.0023 0.2956 + 12SOL OW 47 2.083 1.289 0.874 -0.1429 -0.8969 0.0014 + 12SOL HW1 48 2.083 1.257 0.964 0.9062 -1.9530 -0.3495 + 12SOL HW2 49 2.159 1.248 0.834 -0.0330 0.3318 -1.1083 + 13SOL OW 50 0.272 1.068 1.190 0.1607 0.7921 -0.2977 + 13SOL HW1 51 0.307 0.989 1.149 1.6042 1.1706 0.1478 + 13SOL HW2 52 0.182 1.074 1.158 0.0156 -1.0503 -0.2938 + 14SOL OW 53 1.247 0.808 1.706 -0.5124 0.1163 0.0043 + 14SOL HW1 54 1.243 0.817 1.610 -0.1822 -2.1920 -0.2795 + 14SOL HW2 55 1.340 0.793 1.725 -0.6982 -0.3017 0.6005 + 15SOL OW 56 0.061 0.941 0.785 0.1734 0.3405 -0.0227 + 15SOL HW1 57 -0.014 0.912 0.838 -1.1616 2.3671 -0.7006 + 15SOL HW2 58 0.043 0.907 0.697 1.3668 -1.2772 0.2922 + 16SOL OW 59 0.919 0.159 0.995 -0.3454 0.9509 -0.1558 + 16SOL HW1 60 0.885 0.088 1.050 1.4108 -2.6243 -3.2382 + 16SOL HW2 61 0.843 0.190 0.947 -0.8705 -0.2176 -0.1209 + 17SOL OW 62 0.635 1.545 1.015 0.4487 -0.2452 0.3480 + 17SOL HW1 63 0.642 1.453 1.041 -0.3725 -0.4279 -0.0484 + 17SOL HW2 64 0.692 1.591 1.077 -1.3102 -0.6765 2.4376 + 18SOL OW 65 0.453 1.300 1.701 -0.3449 0.2860 -0.0219 + 18SOL HW1 66 0.510 1.283 1.626 -1.7705 0.7250 -1.2661 + 18SOL HW2 67 0.371 1.255 1.679 -0.9773 0.8821 1.0268 + 19SOL OW 68 1.533 1.861 1.978 -0.1178 0.4030 -0.4196 + 19SOL HW1 69 1.480 1.781 1.983 -3.6802 2.5372 -0.6168 + 19SOL HW2 70 1.592 1.846 1.904 0.6259 -2.6491 0.6403 + 20SOL OW 71 1.599 1.744 1.365 0.3957 -0.7408 -0.0806 + 20SOL HW1 72 1.581 1.800 1.440 1.7755 -0.6318 0.1966 + 20SOL HW2 73 1.514 1.734 1.322 -0.0346 0.9678 0.2686 + 21SOL OW 74 0.253 1.679 1.230 -0.4395 0.3996 0.7773 + 21SOL HW1 75 0.236 1.608 1.292 0.9622 0.7816 1.6283 + 21SOL HW2 76 0.282 1.634 1.150 0.4347 -0.0054 1.3049 + 22SOL OW 77 0.188 0.671 0.868 0.2938 -0.1461 -0.1299 + 22SOL HW1 78 0.156 0.758 0.848 -0.4371 -0.4977 -0.5375 + 22SOL HW2 79 0.174 0.660 0.962 1.4788 0.6010 0.1560 + 23SOL OW 80 0.908 2.029 1.279 0.2107 -0.6512 0.4139 + 23SOL HW1 81 0.963 2.107 1.283 0.4343 -0.6759 -1.3384 + 23SOL HW2 82 0.931 1.988 1.196 -1.5596 -1.3515 0.2295 + 24SOL OW 83 0.883 0.620 0.644 -0.4467 -0.3938 0.3945 + 24SOL HW1 84 0.793 0.650 0.655 -0.5077 0.4823 -1.9940 + 24SOL HW2 85 0.875 0.532 0.609 -0.3114 -0.9200 1.6167 + 25SOL OW 86 1.650 0.107 1.977 -0.4282 0.1445 0.1626 + 25SOL HW1 87 1.655 0.070 2.064 0.7684 -1.3987 -0.5217 + 25SOL HW2 88 1.643 0.031 1.919 -1.5793 1.1410 -1.0758 + 26SOL OW 89 1.243 0.322 1.809 -0.4589 -0.4046 -0.3024 + 26SOL HW1 90 1.233 0.229 1.830 -1.2507 -0.4079 -0.6567 + 26SOL HW2 91 1.318 0.325 1.748 0.9795 -0.5385 1.3920 + 27SOL OW 92 0.545 1.221 1.016 0.2448 0.0374 0.1846 + 27SOL HW1 93 0.452 1.227 1.036 0.5029 0.5528 1.3042 + 27SOL HW2 94 0.570 1.133 1.043 0.2971 0.2670 0.9242 + 28SOL OW 95 1.578 1.525 1.944 -0.2710 0.0882 0.2855 + 28SOL HW1 96 1.585 1.441 1.899 1.5948 0.0780 0.5027 + 28SOL HW2 97 1.668 1.555 1.952 -0.6578 0.8200 2.6350 + 29SOL OW 98 1.877 0.725 0.383 -0.2112 -0.2400 -1.0121 + 29SOL HW1 99 1.970 0.742 0.368 -0.2192 -0.1991 -1.0161 + 29SOL HW2 100 1.860 0.642 0.339 0.1017 -0.8700 0.0087 + 30SOL OW 101 0.669 0.237 0.898 -0.4975 -0.0695 -0.2912 + 30SOL HW1 102 0.628 0.309 0.948 0.2780 -0.2552 0.6404 + 30SOL HW2 103 0.634 0.247 0.809 -1.4150 0.6667 0.1287 + 31SOL OW 104 0.630 0.068 1.109 0.2966 -0.3888 0.0042 + 31SOL HW1 105 0.646 -0.021 1.076 2.2210 -0.4001 0.8094 + 31SOL HW2 106 0.642 0.124 1.033 -2.0945 -0.8382 -0.7895 + 32SOL OW 107 2.085 1.989 1.193 0.1865 -0.1744 0.5508 + 32SOL HW1 108 2.120 2.049 1.128 1.5220 0.3540 1.7090 + 32SOL HW2 109 2.011 2.036 1.232 -0.0317 -0.1144 0.0643 + 33SOL OW 110 1.568 1.835 0.016 0.0722 0.5891 0.1482 + 33SOL HW1 111 1.551 1.867 -0.072 -0.0108 -0.5147 -0.2669 + 33SOL HW2 112 1.621 1.903 0.058 -0.2865 1.3277 -0.5947 + 34SOL OW 113 1.621 1.191 1.082 -0.0749 0.1241 0.3002 + 34SOL HW1 114 1.566 1.252 1.131 -2.3260 -1.0025 -0.6978 + 34SOL HW2 115 1.629 1.230 0.995 -1.2443 -0.7673 -0.2390 + 35SOL OW 116 1.027 0.787 2.216 0.4776 0.4539 0.3806 + 35SOL HW1 117 1.066 0.863 2.173 1.8041 0.3024 1.2558 + 35SOL HW2 118 1.028 0.809 2.309 -3.4761 1.3170 0.3924 + 36SOL OW 119 2.029 2.025 0.549 0.1915 0.4198 0.1088 + 36SOL HW1 120 1.947 2.006 0.594 1.9062 -2.3183 2.4893 + 36SOL HW2 121 2.033 1.960 0.478 0.8647 -0.3845 0.8657 + 37SOL OW 122 1.350 1.768 0.671 0.3990 -0.4036 -0.7192 + 37SOL HW1 123 1.347 1.806 0.583 -0.3229 -0.3867 -0.7009 + 37SOL HW2 124 1.268 1.798 0.712 1.0546 0.1631 0.2019 + 38SOL OW 125 2.168 1.953 1.503 0.2048 -0.1306 -0.4018 + 38SOL HW1 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1.915 -0.6168 -2.5510 -0.6113 + 365SOL OW 1106 1.236 1.828 1.108 -0.5469 0.3022 0.0213 + 365SOL HW1 1107 1.259 1.769 1.036 2.3191 0.1320 0.9283 + 365SOL HW2 1108 1.228 1.771 1.184 -0.2984 0.8035 0.4303 + 366SOL OW 1109 0.854 2.097 0.703 -0.0154 0.6119 0.3150 + 366SOL HW1 1110 0.770 2.127 0.669 -0.2376 2.2071 2.1048 + 366SOL HW2 1111 0.850 2.001 0.696 -0.9964 0.7448 -1.7443 + 367SOL OW 1112 1.993 1.519 0.082 0.4869 0.5365 -0.1296 + 367SOL HW1 1113 1.913 1.492 0.036 -0.6547 0.4998 1.7702 + 367SOL HW2 1114 2.032 1.437 0.112 0.4271 0.6303 0.2107 + 368SOL OW 1115 0.877 0.970 1.581 0.2506 0.3834 -0.1790 + 368SOL HW1 1116 0.815 0.898 1.586 -0.5193 0.9637 -0.9283 + 368SOL HW2 1117 0.941 0.942 1.515 1.1499 -0.4592 1.0100 + 369SOL OW 1118 1.460 2.095 1.725 -0.0909 -0.2109 0.3728 + 369SOL HW1 1119 1.386 2.091 1.785 0.3894 -1.2162 0.9174 + 369SOL HW2 1120 1.427 2.056 1.644 0.1235 -1.6517 0.9454 + 370SOL OW 1121 0.016 0.201 1.301 0.2731 -0.0619 0.0173 + 370SOL HW1 1122 0.005 0.167 1.212 0.5581 0.8710 -0.3833 + 370SOL HW2 1123 0.105 0.236 1.303 -0.2219 1.2480 0.2031 + 371SOL OW 1124 1.708 1.359 0.500 -0.4260 -0.0477 0.2657 + 371SOL HW1 1125 1.647 1.427 0.468 -0.1055 1.0651 1.8900 + 371SOL HW2 1126 1.794 1.392 0.475 -0.4153 -1.8565 -2.4592 + 372SOL OW 1127 1.005 1.679 0.913 -0.5824 0.1662 0.1638 + 372SOL HW1 1128 1.080 1.632 0.876 -1.5531 0.2985 -2.1665 + 372SOL HW2 1129 0.945 1.610 0.941 0.2759 0.0612 1.8304 + 373SOL OW 1130 1.532 0.984 1.925 -0.1707 -0.7100 0.0475 + 373SOL HW1 1131 1.531 1.021 2.013 -0.8289 1.0909 -0.6539 + 373SOL HW2 1132 1.562 1.056 1.869 1.3519 -2.1510 -1.0844 + 374SOL OW 1133 2.198 0.418 0.598 -0.2026 0.0609 -0.0236 + 374SOL HW1 1134 2.107 0.442 0.614 -0.7915 -1.6935 -0.5565 + 374SOL HW2 1135 2.244 0.446 0.678 -0.6581 3.3535 -0.7836 + 375SOL OW 1136 2.122 0.755 0.343 0.2837 -0.7974 0.4511 + 375SOL HW1 1137 2.146 0.822 0.407 0.5879 -1.2960 0.8693 + 375SOL HW2 1138 2.204 0.709 0.325 0.1887 -0.6906 -0.2609 + 376SOL OW 1139 1.157 1.962 0.755 -0.1328 0.9414 0.5517 + 376SOL HW1 1140 1.088 1.983 0.818 -0.6580 1.2067 -0.1014 + 376SOL HW2 1141 1.151 2.031 0.689 -1.4184 -0.7750 -1.2457 + 377SOL OW 1142 0.556 1.541 2.099 -0.2393 -0.4931 -0.4076 + 377SOL HW1 1143 0.634 1.597 2.098 0.2255 -1.1272 -0.0432 + 377SOL HW2 1144 0.588 1.456 2.070 -0.8062 -0.7510 -0.2733 + 378SOL OW 1145 2.193 1.779 0.826 -0.1308 -0.1368 0.4452 + 378SOL HW1 1146 2.175 1.755 0.917 -0.5971 -0.2183 0.3337 + 378SOL HW2 1147 2.270 1.726 0.802 0.5209 0.5098 1.0492 + 379SOL OW 1148 1.004 0.671 1.073 0.4570 0.4866 -0.3631 + 379SOL HW1 1149 0.939 0.611 1.109 1.2136 -0.1516 -0.0296 + 379SOL HW2 1150 1.076 0.614 1.044 0.9676 1.1932 -0.5171 + 380SOL OW 1151 1.369 1.238 2.263 0.0185 -0.0342 0.7951 + 380SOL HW1 1152 1.306 1.175 2.297 -0.5772 0.2349 0.2141 + 380SOL HW2 1153 1.373 1.221 2.169 0.3529 0.3629 0.7307 + 381SOL OW 1154 1.367 2.203 2.062 0.1345 -0.4828 0.0990 + 381SOL HW1 1155 1.376 2.270 2.130 -1.0801 -0.5051 0.3243 + 381SOL HW2 1156 1.452 2.159 2.059 1.1237 1.3731 -0.4122 + 382SOL OW 1157 0.113 1.677 0.449 -0.6821 0.1040 -0.1077 + 382SOL HW1 1158 0.194 1.693 0.400 -0.5848 -0.4140 -0.1216 + 382SOL HW2 1159 0.051 1.647 0.382 -1.0334 0.9383 -0.1785 + 383SOL OW 1160 1.561 0.959 1.342 0.5378 -0.4515 0.1382 + 383SOL HW1 1161 1.512 0.883 1.312 0.0693 -0.5561 1.1260 + 383SOL HW2 1162 1.630 0.971 1.277 0.6971 -1.7948 0.0386 + 384SOL OW 1163 1.315 0.995 1.047 0.2691 0.2358 0.1095 + 384SOL HW1 1164 1.346 1.004 0.957 -1.2299 -0.5085 -0.5142 + 384SOL HW2 1165 1.321 1.084 1.083 1.6792 0.3881 -0.4250 + 385SOL OW 1166 1.765 0.951 1.122 -0.2136 0.2632 -0.2596 + 385SOL HW1 1167 1.790 0.922 1.034 -0.8580 -0.5976 -0.1779 + 385SOL HW2 1168 1.722 1.035 1.108 1.1220 0.9113 -0.5821 + 386SOL OW 1169 2.127 0.850 1.814 -0.2973 0.0311 -0.6356 + 386SOL HW1 1170 2.185 0.774 1.801 -0.1498 0.0034 0.1155 + 386SOL HW2 1171 2.052 0.833 1.756 -1.8754 -2.3814 1.8525 + 2.26968 2.26968 2.26968 diff --git a/tests/benchmark_mol/conf2.gro b/tests/benchmark_mol/conf2.gro new file mode 100644 index 00000000..7ea040aa --- /dev/null +++ b/tests/benchmark_mol/conf2.gro @@ -0,0 +1,1174 @@ +Protein t= 0.40000 step= 200 + 1171 + 1ACE HH31 1 1.582 1.099 0.372 -0.1138 -2.0523 0.8736 + 1ACE CH3 2 1.548 1.063 0.275 -0.1632 0.4568 -0.1243 + 1ACE HH32 3 1.502 1.141 0.215 0.4398 -0.3501 -1.6988 + 1ACE HH33 4 1.478 0.983 0.302 2.5012 -2.5087 -1.3459 + 1ACE C 5 1.659 1.001 0.192 0.2671 0.4160 0.4745 + 1ACE O 6 1.736 0.913 0.231 -0.2330 -0.1760 0.1512 + 2ALA N 7 1.668 1.048 0.068 0.1268 0.0346 0.3175 + 2ALA H 8 1.598 1.116 0.041 -1.1533 -1.1718 0.4576 + 2ALA CA 9 1.761 1.011 2.248 0.1018 0.1406 0.2580 + 2ALA HA 10 1.808 0.918 2.279 -0.8219 -0.9221 -1.3851 + 2ALA CB 11 1.690 0.981 2.116 0.2646 0.4512 0.1003 + 2ALA HB1 12 1.626 1.059 2.073 0.1101 -1.9118 -4.6151 + 2ALA HB2 13 1.632 0.889 2.118 0.4321 0.3572 0.7228 + 2ALA HB3 14 1.770 0.966 2.043 0.7465 -1.3544 0.9461 + 2ALA C 15 1.870 1.116 2.238 0.2682 0.0258 0.8614 + 2ALA O 16 1.973 1.090 2.177 -0.1355 0.4699 -0.0157 + 3NME N 17 1.852 1.244 2.274 0.2938 0.3144 -0.1184 + 3NME H 18 1.777 1.260 0.055 0.7501 2.2662 -0.0194 + 3NME CH3 19 1.942 1.355 2.253 0.1651 0.3439 -0.5191 + 3NME HH31 20 1.916 1.405 2.160 0.0396 0.3694 -0.4715 + 3NME HH32 21 1.911 1.426 0.045 -2.7236 -0.1828 -1.0763 + 3NME HH33 22 2.046 1.324 2.264 -0.0358 0.2622 1.6265 + 4SOL OW 23 1.231 0.201 1.766 -0.1369 0.3421 0.1235 + 4SOL HW1 24 1.181 0.123 1.742 0.1704 0.2248 -0.1385 + 4SOL HW2 25 1.183 0.238 1.840 -1.0035 0.6171 -0.5605 + 5SOL OW 26 1.628 2.275 1.991 0.2577 -0.1063 -0.7595 + 5SOL HW1 27 1.662 0.032 1.912 2.8517 3.1473 1.7783 + 5SOL HW2 28 1.698 2.216 2.019 -0.2546 -0.5472 -0.3716 + 6SOL OW 29 0.703 1.063 1.767 -0.5573 0.0368 -0.2702 + 6SOL HW1 30 0.641 1.062 1.840 0.7464 1.2450 0.9099 + 6SOL HW2 31 0.681 0.985 1.716 -2.5705 0.0506 0.4882 + 7SOL OW 32 2.051 2.033 2.009 -0.1938 0.3205 0.4139 + 7SOL HW1 33 1.986 2.072 1.950 -1.5977 -0.0076 1.6783 + 7SOL HW2 34 2.072 2.103 2.071 -0.2720 0.0613 0.7370 + 8SOL OW 35 1.914 2.102 0.409 0.2905 0.1867 0.1755 + 8SOL HW1 36 1.868 2.031 0.455 -1.5298 -0.0830 -1.8699 + 8SOL HW2 37 1.869 2.109 0.325 0.4372 3.7615 0.2391 + 9SOL OW 38 1.454 0.707 0.567 -0.5737 -0.1106 0.0165 + 9SOL HW1 39 1.507 0.631 0.545 -0.6854 -0.1815 -0.0093 + 9SOL HW2 40 1.503 0.753 0.635 -0.8825 -0.6328 0.6015 + 10SOL OW 41 0.768 0.452 0.785 -0.1077 0.7315 0.0480 + 10SOL HW1 42 0.853 0.409 0.775 -0.2219 0.4629 0.2556 + 10SOL HW2 43 0.773 0.527 0.725 0.3711 0.8624 0.2474 + 11SOL OW 44 0.914 0.717 0.941 -0.0761 0.0444 0.3386 + 11SOL HW1 45 0.852 0.665 0.993 1.8270 -0.8461 1.8597 + 11SOL HW2 46 0.870 0.801 0.928 -2.6354 -1.3696 -0.8881 + 12SOL OW 47 1.164 0.356 0.029 -0.3944 -0.3929 -0.0194 + 12SOL HW1 48 1.228 0.342 2.245 -2.5336 -1.2411 -1.9582 + 12SOL HW2 49 1.122 0.439 0.007 1.6219 1.5625 2.7050 + 13SOL OW 50 0.254 0.739 2.094 0.3202 -0.2447 -0.1610 + 13SOL HW1 51 0.218 0.799 2.160 -2.5362 -1.3932 -0.5246 + 13SOL HW2 52 0.349 0.753 2.099 -0.0977 4.1270 -0.1268 + 14SOL OW 53 0.738 1.821 0.537 0.1462 -0.1510 0.6057 + 14SOL HW1 54 0.666 1.767 0.569 0.0191 -0.3983 -0.0788 + 14SOL HW2 55 0.794 1.761 0.488 1.5800 -0.2624 2.2544 + 15SOL OW 56 1.670 1.774 0.414 0.0461 -0.4318 -0.0150 + 15SOL HW1 57 1.633 1.815 0.492 -0.3669 -0.4045 -0.2241 + 15SOL HW2 58 1.735 1.712 0.447 1.9769 1.6237 0.2767 + 16SOL OW 59 1.682 1.635 2.227 -0.2766 -0.1773 0.3817 + 16SOL HW1 60 1.765 1.636 2.274 -0.0379 1.2695 -0.0113 + 16SOL HW2 61 1.621 1.682 2.285 0.0778 1.8234 -0.7716 + 17SOL OW 62 1.803 0.275 2.283 -0.4541 0.3778 0.5621 + 17SOL HW1 63 1.872 0.280 2.216 -0.7570 -1.7706 0.0326 + 17SOL HW2 64 1.827 0.199 0.051 -1.1091 1.0907 1.9445 + 18SOL OW 65 0.229 1.543 0.240 0.4377 -0.6940 -0.3722 + 18SOL HW1 66 0.157 1.482 0.227 0.2688 -0.7329 0.6607 + 18SOL HW2 67 0.271 1.550 0.154 -0.4172 -1.1416 -0.8345 + 19SOL OW 68 1.545 0.376 0.025 0.0003 0.0348 -0.0714 + 19SOL HW1 69 1.542 0.369 0.120 1.2639 -0.5988 -0.0585 + 19SOL HW2 70 1.622 0.326 2.285 -1.5403 -1.7217 -1.6042 + 20SOL OW 71 2.148 0.833 1.007 -0.6251 -0.5447 -0.1440 + 20SOL HW1 72 2.151 0.739 1.022 -0.8366 -0.5752 -0.2839 + 20SOL HW2 73 2.072 0.863 1.056 1.5594 0.1656 3.0831 + 21SOL OW 74 1.471 0.271 0.987 0.9892 -0.4070 -0.3414 + 21SOL HW1 75 1.534 0.298 0.921 1.1979 -1.0918 -0.4294 + 21SOL HW2 76 1.522 0.267 1.068 0.7168 0.5074 -0.1164 + 22SOL OW 77 1.979 0.533 1.714 0.1456 -0.4460 -0.0083 + 22SOL HW1 78 2.035 0.607 1.692 0.0846 0.0300 1.3268 + 22SOL HW2 79 2.039 0.460 1.726 0.1298 -0.8864 -2.2641 + 23SOL OW 80 0.609 1.497 0.376 -0.4178 0.8201 -0.2483 + 23SOL HW1 81 0.556 1.439 0.321 0.6355 0.3132 -0.7563 + 23SOL HW2 82 0.583 1.477 0.465 -0.5432 0.0338 -0.4563 + 24SOL OW 83 1.111 0.122 2.156 0.5575 -0.3300 -0.0333 + 24SOL HW1 84 1.187 0.069 2.182 -0.7229 -1.8616 0.7662 + 24SOL HW2 85 1.088 0.171 2.235 0.1000 -0.6490 0.0319 + 25SOL OW 86 0.923 1.131 0.704 0.0869 0.4257 0.0405 + 25SOL HW1 87 0.887 1.194 0.642 2.2001 -0.5064 -2.2759 + 25SOL HW2 88 0.858 1.061 0.708 -0.4191 0.8536 -0.5300 + 26SOL OW 89 0.669 2.178 1.908 -0.0484 -0.0447 0.3105 + 26SOL HW1 90 0.606 2.249 1.917 -0.1755 0.1500 -1.6875 + 26SOL HW2 91 0.750 2.221 1.881 0.1262 -0.5762 -0.0302 + 27SOL OW 92 1.024 1.009 1.747 0.3846 -0.1905 -0.3698 + 27SOL HW1 93 0.983 1.096 1.752 0.0220 -0.3241 -0.9424 + 27SOL HW2 94 1.017 0.984 1.654 0.3108 -0.9163 -0.1745 + 28SOL OW 95 0.107 1.082 1.639 0.6308 0.1215 0.1060 + 28SOL HW1 96 0.114 0.992 1.672 2.4643 0.0357 -0.3721 + 28SOL HW2 97 0.185 1.126 1.673 1.3466 0.6776 -2.0799 + 29SOL OW 98 0.352 0.957 1.897 -0.5105 0.5600 -0.2876 + 29SOL HW1 99 0.317 0.923 1.979 -0.5391 -2.1145 -1.2964 + 29SOL HW2 100 0.447 0.958 1.910 -0.5346 0.5125 -0.1080 + 30SOL OW 101 0.793 1.732 0.844 0.1710 0.2386 -0.6626 + 30SOL HW1 102 0.741 1.808 0.869 -2.0320 -0.7890 -1.8137 + 30SOL HW2 103 0.860 1.726 0.911 -1.4296 1.4340 1.1665 + 31SOL OW 104 1.881 0.732 1.961 0.3134 -0.1011 -0.8388 + 31SOL HW1 105 1.863 0.649 1.917 -0.8137 -0.2412 -0.1513 + 31SOL HW2 106 1.971 0.724 1.992 -0.2786 -1.7256 0.5883 + 32SOL OW 107 0.239 2.011 1.590 -0.2081 0.2759 -0.8041 + 32SOL HW1 108 0.329 1.995 1.560 -0.1327 0.5091 -0.7056 + 32SOL HW2 109 0.244 2.001 1.685 -0.4732 -0.5896 -0.8770 + 33SOL OW 110 0.705 1.314 0.691 -0.0109 0.3540 0.2785 + 33SOL HW1 111 0.650 1.392 0.692 -2.1544 -1.0890 -0.3528 + 33SOL HW2 112 0.651 1.245 0.728 0.7888 -1.4832 -1.7377 + 34SOL OW 113 0.048 0.532 0.094 -0.0572 -0.4635 0.3475 + 34SOL HW1 114 2.281 0.468 0.142 0.3827 -1.7401 -0.8128 + 34SOL HW2 115 0.091 0.482 0.025 2.1074 0.6528 0.7646 + 35SOL OW 116 1.208 1.918 0.210 0.4306 -0.5385 0.0015 + 35SOL HW1 117 1.130 1.877 0.173 0.5449 -1.1700 0.4346 + 35SOL HW2 118 1.226 1.993 0.153 -1.2163 0.3561 0.6145 + 36SOL OW 119 1.196 1.285 1.534 -0.4163 0.0170 0.0996 + 36SOL HW1 120 1.276 1.334 1.512 0.4471 -0.5436 1.7810 + 36SOL HW2 121 1.166 1.249 1.451 1.0754 0.2745 -0.5828 + 37SOL OW 122 1.457 0.711 1.116 -0.3721 0.0155 -0.1922 + 37SOL HW1 123 1.402 0.769 1.168 -1.5004 0.0524 -1.3728 + 37SOL HW2 124 1.532 0.764 1.091 -0.5674 0.4464 0.1203 + 38SOL OW 125 0.900 0.666 1.712 0.0205 -0.8468 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370SOL HW2 1123 0.967 1.418 0.118 0.1895 0.0381 0.5693 + 371SOL OW 1124 1.893 0.838 1.101 -0.4906 0.0256 0.1829 + 371SOL HW1 1125 1.832 0.910 1.120 -1.5545 -0.3224 -1.7429 + 371SOL HW2 1126 1.883 0.821 1.008 2.2910 -0.3448 -0.1437 + 372SOL OW 1127 0.689 0.170 2.253 0.0127 -0.9647 0.4425 + 372SOL HW1 1128 0.647 0.251 2.282 0.6440 -0.1618 -0.8299 + 372SOL HW2 1129 0.623 0.127 2.198 0.7883 0.3024 -1.5656 + 373SOL OW 1130 1.346 0.851 1.426 0.2675 0.7014 -0.1946 + 373SOL HW1 1131 1.279 0.845 1.357 1.2655 -0.2877 -1.1252 + 373SOL HW2 1132 1.308 0.911 1.491 -1.8148 -0.3735 -0.3271 + 374SOL OW 1133 0.491 0.606 0.038 0.0315 -0.4928 0.1583 + 374SOL HW1 1134 0.536 0.646 2.249 1.4328 1.0120 1.7230 + 374SOL HW2 1135 0.516 0.513 0.034 2.2931 0.0589 0.2330 + 375SOL OW 1136 1.531 1.330 0.735 0.3971 0.1573 0.0220 + 375SOL HW1 1137 1.623 1.318 0.757 0.2519 1.2379 1.3575 + 375SOL HW2 1138 1.508 1.414 0.775 -1.6692 -0.9850 1.3887 + 376SOL OW 1139 0.497 2.054 2.095 0.4055 -0.7710 0.3177 + 376SOL HW1 1140 0.577 2.078 2.048 0.6336 -0.2332 0.9587 + 376SOL HW2 1141 0.509 2.091 2.182 -0.0975 -1.5713 0.7380 + 377SOL OW 1142 1.590 1.012 1.151 -0.5151 0.3604 -0.0811 + 377SOL HW1 1143 1.617 1.044 1.237 1.3034 1.2206 -0.9086 + 377SOL HW2 1144 1.528 1.077 1.119 0.1407 0.9939 -0.1065 + 378SOL OW 1145 0.602 2.083 0.535 0.0414 0.2898 -0.0599 + 378SOL HW1 1146 0.657 2.005 0.535 -0.0443 0.2199 -0.8099 + 378SOL HW2 1147 0.524 2.058 0.585 -0.6689 -0.6253 -1.5237 + 379SOL OW 1148 1.894 0.437 1.982 0.1501 0.6164 -0.0777 + 379SOL HW1 1149 1.909 0.466 1.892 1.2164 -0.4379 -0.2726 + 379SOL HW2 1150 1.805 0.464 2.002 -0.6016 -0.3246 -1.9353 + 380SOL OW 1151 1.778 2.082 0.136 0.8117 0.4014 -0.8633 + 380SOL HW1 1152 1.832 2.029 0.077 0.6049 -2.0617 0.9703 + 380SOL HW2 1153 1.689 2.049 0.124 0.5219 0.9498 -0.3041 + 381SOL OW 1154 1.036 2.280 0.152 -0.1040 0.4860 -0.1069 + 381SOL HW1 1155 1.091 2.221 0.100 -1.1085 -0.6315 0.0518 + 381SOL HW2 1156 1.083 0.002 0.236 0.0491 -0.0753 -0.1376 + 382SOL OW 1157 0.277 1.289 1.665 0.5130 -0.3369 -0.6579 + 382SOL HW1 1158 0.334 1.358 1.632 0.7860 -0.5647 -0.6657 + 382SOL HW2 1159 0.197 1.334 1.690 0.7248 -0.0027 -0.5775 + 383SOL OW 1160 0.297 0.303 1.153 0.8840 0.5071 -0.4853 + 383SOL HW1 1161 0.257 0.340 1.232 0.5640 1.0710 -0.9099 + 383SOL HW2 1162 0.259 0.215 1.146 2.1133 -0.2007 0.8775 + 384SOL OW 1163 1.071 0.313 1.951 0.5166 0.2253 -0.0379 + 384SOL HW1 1164 1.120 0.391 1.974 0.0213 0.6214 -0.2898 + 384SOL HW2 1165 1.071 0.259 2.030 0.4316 0.7088 0.2899 + 385SOL OW 1166 0.867 0.523 0.229 -0.4837 -0.0553 0.1709 + 385SOL HW1 1167 0.840 0.442 0.185 -0.2595 1.1397 -2.3987 + 385SOL HW2 1168 0.791 0.550 0.280 -0.9077 -1.3550 0.2483 + 386SOL OW 1169 1.021 1.932 1.243 -0.0855 0.2224 0.1706 + 386SOL HW1 1170 1.061 1.997 1.302 0.4977 0.4039 -0.4058 + 386SOL HW2 1171 1.072 1.852 1.258 -1.7050 -0.5471 1.9185 + 2.28506 2.28506 2.28506 diff --git a/tests/benchmark_mol/conf3.gro b/tests/benchmark_mol/conf3.gro new file mode 100644 index 00000000..445ec094 --- /dev/null +++ b/tests/benchmark_mol/conf3.gro @@ -0,0 +1,1174 @@ +Protein t= 0.45000 step= 225 + 1171 + 1ACE HH31 1 1.579 1.048 0.390 -0.3912 -0.3897 0.1443 + 1ACE CH3 2 1.539 1.048 0.288 -0.2205 -0.6369 0.0764 + 1ACE HH32 3 1.518 1.149 0.252 1.4627 -0.7189 -1.2297 + 1ACE HH33 4 1.454 0.980 0.293 -0.5142 -0.5812 -2.8379 + 1ACE C 5 1.653 1.004 0.197 0.7384 0.7672 0.5649 + 1ACE O 6 1.738 0.923 0.234 -0.0401 -0.2655 0.1456 + 2ALA N 7 1.670 1.061 0.078 -0.3446 0.4746 0.2601 + 2ALA H 8 1.606 1.135 0.050 0.2920 0.8634 -0.2080 + 2ALA CA 9 1.772 1.023 2.270 -0.2834 0.2549 0.4142 + 2ALA HA 10 1.822 0.933 0.020 0.3499 0.5709 0.3317 + 2ALA CB 11 1.705 0.983 2.139 -0.0342 -0.5543 0.5263 + 2ALA HB1 12 1.686 1.074 2.082 1.1835 0.2663 1.3941 + 2ALA HB2 13 1.604 0.943 2.148 -0.6519 0.5332 -1.1327 + 2ALA HB3 14 1.763 0.925 2.067 0.1785 1.3689 -0.9143 + 2ALA C 15 1.881 1.127 2.251 -0.0018 -0.0154 0.5305 + 2ALA O 16 1.985 1.101 2.191 0.0953 0.1171 0.6384 + 3NME N 17 1.858 1.256 2.273 0.3253 0.1551 -0.0899 + 3NME H 18 1.782 1.281 0.048 -1.4476 0.4463 -2.2519 + 3NME CH3 19 1.941 1.373 2.249 -0.0166 0.4731 0.2477 + 3NME HH31 20 1.963 1.381 2.143 -0.1647 -0.9680 0.0844 + 3NME HH32 21 1.893 1.466 -0.007 -0.8196 0.3568 -0.5790 + 3NME HH33 22 2.031 1.348 0.018 -0.0223 0.8394 0.4182 + 4SOL OW 23 1.240 0.206 1.757 0.1982 -0.0516 -0.5226 + 4SOL HW1 24 1.180 0.133 1.741 -0.3876 0.3045 0.0220 + 4SOL HW2 25 1.193 0.263 1.817 1.5424 -0.3761 0.9003 + 5SOL OW 26 1.648 2.274 1.968 0.3975 -0.2172 -0.1358 + 5SOL HW1 27 1.716 0.025 2.024 0.9688 -1.6037 0.1699 + 5SOL HW2 28 1.696 2.217 1.908 -0.0778 1.9537 -2.7978 + 6SOL OW 29 0.677 1.093 1.755 -0.3235 0.9757 -0.7612 + 6SOL HW1 30 0.637 1.078 1.842 1.1015 4.0735 0.5605 + 6SOL HW2 31 0.662 1.011 1.708 -1.4582 -0.7370 2.2913 + 7SOL OW 32 2.043 2.046 2.021 0.3670 -0.1338 -0.4370 + 7SOL HW1 33 1.981 2.079 1.956 -1.3097 -0.2784 1.0091 + 7SOL HW2 34 2.056 2.119 2.082 0.7412 -0.4630 -0.1123 + 8SOL OW 35 1.922 2.120 0.410 -0.0956 0.5822 0.2219 + 8SOL HW1 36 1.847 2.084 0.458 -0.4988 -0.1368 -0.9098 + 8SOL HW2 37 1.883 2.181 0.347 0.3901 1.1488 0.4522 + 9SOL OW 38 1.436 0.706 0.569 -0.2269 0.0859 -0.1256 + 9SOL HW1 39 1.477 0.622 0.590 0.1186 0.3104 0.1086 + 9SOL HW2 40 1.510 0.766 0.557 -0.4833 0.5210 0.4233 + 10SOL OW 41 0.767 0.489 0.782 -0.1328 0.5036 -0.0485 + 10SOL HW1 42 0.849 0.461 0.743 -0.1898 1.6793 -1.0695 + 10SOL HW2 43 0.746 0.572 0.739 -1.6938 0.3951 0.4151 + 11SOL OW 44 0.918 0.701 0.968 0.3368 -0.1802 0.6929 + 11SOL HW1 45 0.847 0.654 1.011 -0.5354 -0.9771 -1.4632 + 11SOL HW2 46 0.893 0.793 0.975 0.0276 -0.3227 1.5154 + 12SOL OW 47 1.172 0.336 0.028 0.4659 -0.4166 0.0403 + 12SOL HW1 48 1.199 0.354 2.225 2.7765 0.2303 0.8025 + 12SOL HW2 49 1.137 0.420 0.059 -1.9695 -1.0634 -0.7071 + 13SOL OW 50 0.260 0.734 2.082 -0.1134 -0.1339 -0.1222 + 13SOL HW1 51 0.255 0.817 2.129 2.2031 0.5399 -0.9262 + 13SOL HW2 52 0.337 0.691 2.118 0.6242 -0.4403 -1.9380 + 14SOL OW 53 0.728 1.811 0.561 -0.7492 -0.1085 0.0719 + 14SOL HW1 54 0.643 1.768 0.560 -0.1320 -1.3493 0.1844 + 14SOL HW2 55 0.775 1.775 0.486 0.5648 -1.2849 1.4080 + 15SOL OW 56 1.652 1.765 0.413 -0.8298 0.1282 0.0591 + 15SOL HW1 57 1.613 1.830 0.471 0.3853 1.1665 -0.2491 + 15SOL HW2 58 1.741 1.754 0.447 -0.2948 0.3212 -1.2462 + 16SOL OW 59 1.672 1.644 2.241 -0.0586 0.2567 0.1477 + 16SOL HW1 60 1.757 1.679 2.270 -0.2416 0.0267 0.9798 + 16SOL HW2 61 1.613 1.660 0.028 -0.8751 0.8687 -0.6100 + 17SOL OW 62 1.805 0.280 0.024 0.5121 -0.2802 0.3084 + 17SOL HW1 63 1.867 0.243 2.250 1.6277 0.4632 0.9585 + 17SOL HW2 64 1.775 0.206 0.077 0.8439 -0.6404 -0.0108 + 18SOL OW 65 0.244 1.520 0.215 0.4339 -0.1339 -0.4571 + 18SOL HW1 66 0.255 1.426 0.221 0.8847 0.0166 1.9265 + 18SOL HW2 67 0.268 1.541 0.125 -0.6258 -2.3745 -1.3304 + 19SOL OW 68 1.560 0.384 0.015 -0.0080 0.3458 -0.6858 + 19SOL HW1 69 1.544 0.344 0.100 0.0294 2.5155 0.4182 + 19SOL HW2 70 1.651 0.364 2.283 0.2156 0.4867 0.1771 + 20SOL OW 71 2.140 0.805 1.005 -0.1701 -0.4353 0.0480 + 20SOL HW1 72 2.172 0.716 1.018 2.3163 0.5658 1.5597 + 20SOL HW2 73 2.075 0.817 1.074 -1.1734 -1.3206 -0.7143 + 21SOL OW 74 1.518 0.254 0.977 0.6317 -0.3346 0.0540 + 21SOL HW1 75 1.554 0.305 0.905 0.7055 -1.1538 -0.5116 + 21SOL HW2 76 1.595 0.219 1.023 0.6285 -2.0909 -1.1586 + 22SOL OW 77 1.991 0.508 1.716 0.2561 -0.2621 -0.0152 + 22SOL HW1 78 2.046 0.585 1.702 -0.1429 -0.4037 -3.1171 + 22SOL HW2 79 2.047 0.434 1.696 -0.1691 -0.5920 -0.0018 + 23SOL OW 80 0.595 1.535 0.376 -0.2907 0.6293 0.0884 + 23SOL HW1 81 0.578 1.459 0.320 -1.2784 0.4174 0.6525 + 23SOL HW2 82 0.525 1.532 0.441 0.5704 1.1341 1.0537 + 24SOL OW 83 1.123 0.106 2.149 -0.0126 -0.3130 -0.2040 + 24SOL HW1 84 1.204 0.056 2.157 1.7136 2.0439 -1.5794 + 24SOL HW2 85 1.122 0.163 2.226 0.3017 0.5126 -0.7987 + 25SOL OW 86 0.934 1.148 0.705 0.2064 0.1952 0.1992 + 25SOL HW1 87 0.891 1.194 0.633 0.1708 0.6318 0.4968 + 25SOL HW2 88 0.912 1.056 0.692 1.4269 0.0568 -1.2173 + 26SOL OW 89 0.678 2.205 1.910 0.1432 0.7267 0.1150 + 26SOL HW1 90 0.623 2.278 1.938 -0.0025 1.0719 -1.0251 + 26SOL HW2 91 0.766 2.242 1.902 0.1983 0.6133 0.1949 + 27SOL OW 92 1.038 0.997 1.756 -0.0873 -0.0954 0.6203 + 27SOL HW1 93 0.959 1.025 1.803 0.0516 -1.3866 1.6988 + 27SOL HW2 94 1.026 1.029 1.667 -1.3323 0.6483 1.0261 + 28SOL OW 95 0.119 1.096 1.632 -0.1551 0.0752 -0.0527 + 28SOL HW1 96 0.148 1.023 1.687 0.5775 0.0151 -0.5012 + 28SOL HW2 97 0.190 1.159 1.637 0.0426 -0.0482 -1.1361 + 29SOL OW 98 0.332 0.959 1.890 -0.5808 -0.2893 -0.0268 + 29SOL HW1 99 0.380 0.934 1.969 2.6298 2.5709 -0.7690 + 29SOL HW2 100 0.348 1.054 1.883 -2.5634 -0.0693 -2.9572 + 30SOL OW 101 0.780 1.738 0.821 -0.3823 -0.3337 -0.4379 + 30SOL HW1 102 0.760 1.797 0.748 0.9416 -0.3178 -0.8032 + 30SOL HW2 103 0.865 1.767 0.853 -1.7426 0.9384 2.4399 + 31SOL OW 104 1.894 0.738 1.919 0.1491 0.3175 -0.9420 + 31SOL HW1 105 1.910 0.722 1.826 1.2578 1.1869 -0.9202 + 31SOL HW2 106 1.965 0.691 1.963 -0.8888 -0.8509 -0.4646 + 32SOL OW 107 0.225 2.035 1.559 -0.2982 0.7653 -0.4207 + 32SOL HW1 108 0.305 2.037 1.508 0.1178 0.7613 0.2159 + 32SOL HW2 109 0.254 2.020 1.649 -1.0102 0.7758 -0.1786 + 33SOL OW 110 0.705 1.326 0.688 0.0814 0.0167 -0.2732 + 33SOL HW1 111 0.627 1.375 0.661 1.2258 1.0329 -1.9806 + 33SOL HW2 112 0.673 1.238 0.707 -1.6860 0.7757 0.5575 + 34SOL OW 113 0.041 0.497 0.114 -0.1372 -0.5796 0.3337 + 34SOL HW1 114 0.082 0.426 0.065 0.5105 -0.4673 0.7023 + 34SOL HW2 115 0.082 0.577 0.079 -0.0786 -0.4618 0.6669 + 35SOL OW 116 1.202 1.883 0.212 -0.3244 -0.3310 0.2758 + 35SOL HW1 117 1.126 1.890 0.154 -0.1601 -0.2636 0.0662 + 35SOL HW2 118 1.251 1.964 0.197 -0.2971 -0.2993 0.5325 + 36SOL OW 119 1.189 1.290 1.537 0.0703 0.1268 0.0198 + 36SOL HW1 120 1.274 1.330 1.517 -0.0768 0.6856 0.5068 + 36SOL HW2 121 1.163 1.249 1.454 0.5255 0.4738 -0.3047 + 37SOL OW 122 1.434 0.715 1.112 -0.4181 0.0327 0.2160 + 37SOL HW1 123 1.386 0.770 1.174 0.3154 0.5346 0.3458 + 37SOL HW2 124 1.522 0.752 1.109 -0.5274 0.2332 -1.4121 + 38SOL OW 125 0.881 0.643 1.692 -0.8051 -0.7360 0.1597 + 38SOL HW1 126 0.901 0.671 1.781 -0.4507 1.3518 -0.5310 + 38SOL HW2 127 0.940 0.693 1.636 -2.7212 -0.0771 -1.4188 + 39SOL OW 128 1.052 1.476 1.733 0.2349 -0.6143 -0.0495 + 39SOL HW1 129 1.072 1.407 1.669 -1.2904 -0.3256 -0.8866 + 39SOL HW2 130 0.971 1.516 1.701 -0.2924 -0.1041 1.7965 + 40SOL OW 131 0.861 1.113 1.241 0.1860 -0.5219 0.3684 + 40SOL HW1 132 0.946 1.091 1.203 0.5818 0.5036 0.6474 + 40SOL HW2 133 0.861 1.208 1.249 -0.5929 -0.5775 1.2979 + 41SOL OW 134 0.268 1.301 1.943 -0.1968 -0.0314 0.1451 + 41SOL HW1 135 0.219 1.320 1.863 1.3682 1.4734 -0.5014 + 41SOL HW2 136 0.331 1.372 1.950 1.0994 -1.2662 1.6006 + 42SOL OW 137 2.229 0.716 0.257 0.0616 -0.4313 0.7409 + 42SOL HW1 138 2.134 0.708 0.266 -0.4246 -0.6397 -2.9389 + 42SOL HW2 139 2.257 0.633 0.218 1.6171 -0.0612 0.9808 + 43SOL OW 140 1.070 1.316 1.949 0.4563 -0.3134 -0.0075 + 43SOL HW1 141 1.115 1.237 1.920 0.9845 0.0901 -0.3016 + 43SOL HW2 142 1.067 1.372 1.872 -0.1604 -0.1552 0.1274 + 44SOL OW 143 1.066 1.006 1.062 -0.1509 -0.1939 0.4437 + 44SOL HW1 144 0.974 1.030 1.048 -0.2230 -0.6770 0.0640 + 44SOL HW2 145 1.105 1.012 0.975 -0.0195 -0.8092 0.4573 + 45SOL OW 146 0.529 2.089 0.082 -0.3442 -0.0477 0.0677 + 45SOL HW1 147 0.595 2.113 0.147 0.8599 -1.7236 -0.4676 + 45SOL HW2 148 0.516 1.995 0.094 -2.0347 0.0836 -0.4193 + 46SOL OW 149 0.771 0.864 2.240 0.0487 0.0718 0.0878 + 46SOL HW1 150 0.767 0.914 0.033 -1.0992 -0.9839 0.7265 + 46SOL HW2 151 0.833 0.793 2.258 -2.3538 -1.9311 1.1827 + 47SOL OW 152 1.964 2.286 1.095 0.2060 1.0508 0.0149 + 47SOL HW1 153 1.924 0.081 1.067 -0.7085 1.3927 2.1611 + 47SOL HW2 154 2.058 0.011 1.077 -0.1941 1.5516 -1.9725 + 48SOL OW 155 0.375 0.393 0.905 0.6197 -0.0097 -0.2819 + 48SOL HW1 156 0.354 0.365 0.994 0.5654 0.6665 -0.0731 + 48SOL HW2 157 0.385 0.488 0.912 -1.9592 0.4150 -1.4889 + 49SOL OW 158 2.236 0.027 1.065 -0.3900 -0.0859 0.4425 + 49SOL HW1 159 0.035 0.047 1.100 -0.9706 -0.2824 2.0711 + 49SOL HW2 160 2.253 2.263 0.986 1.0219 2.3049 -0.9202 + 50SOL OW 161 0.984 0.664 2.278 0.0841 0.2179 0.5923 + 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-0.1723 + 382SOL OW 1157 0.289 1.295 1.641 0.0402 0.3474 -0.2281 + 382SOL HW1 1158 0.371 1.344 1.633 -1.0300 2.3369 0.2142 + 382SOL HW2 1159 0.221 1.362 1.636 -1.5260 -1.1070 0.6329 + 383SOL OW 1160 0.330 0.304 1.165 0.4833 -0.4796 0.8093 + 383SOL HW1 1161 0.289 0.329 1.248 -1.4320 -1.9091 0.3652 + 383SOL HW2 1162 0.288 0.221 1.142 0.3305 0.2865 -2.0044 + 384SOL OW 1163 1.091 0.330 1.964 0.2804 0.3073 0.2928 + 384SOL HW1 1164 1.108 0.419 1.994 -0.3037 0.6422 -0.3548 + 384SOL HW2 1165 1.128 0.275 2.033 0.3356 1.0461 0.8738 + 385SOL OW 1166 0.872 0.507 0.204 0.5040 -0.0870 -0.7486 + 385SOL HW1 1167 0.820 0.433 0.174 0.8583 -0.3675 -0.6797 + 385SOL HW2 1168 0.810 0.563 0.250 0.2732 -0.4469 -0.6191 + 386SOL OW 1169 1.017 1.949 1.268 -0.5741 0.3678 0.1628 + 386SOL HW1 1170 1.109 1.964 1.249 -0.2101 0.9417 2.1282 + 386SOL HW2 1171 1.013 1.860 1.302 -0.5269 0.7509 1.2048 + 2.28733 2.28733 2.28733 diff --git a/tests/benchmark_mol/grompp.mdp b/tests/benchmark_mol/grompp.mdp new file mode 100644 index 00000000..4236a439 --- /dev/null +++ b/tests/benchmark_mol/grompp.mdp @@ -0,0 +1,171 @@ +; +; File 'mdout.mdp' was generated +; By user: wanghan (1000) +; On host: han-x1 +; At date: Fri Sep 29 10:01:07 2017 +; +; Preprocessor information: use cpp syntax. +; e.g.: -I/home/joe/doe -I/home/mary/roe +include = +; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive) +define = + +; RUN CONTROL PARAMETERS +integrator = md +; Start time and timestep in ps +tinit = 0 +dt = 0.002 +nsteps = 50000 +; For exact run continuation or redoing part of a run +init-step = 0 +; mode for center of mass motion removal +comm-mode = Linear +; number of steps for center of mass motion removal +nstcomm = 1000 +; group(s) for center of mass motion removal +comm-grps = + +; OUTPUT CONTROL OPTIONS +; Output frequency for coords (x), velocities (v) and forces (f) +nstxout = 0 +nstvout = 0 +nstfout = 0 +; Output frequency for energies to log file and energy file +nstlog = 0 +nstcalcenergy = 1000 +nstenergy = 1000 +; Output frequency and precision for .xtc file +nstxtcout = 1000 +xtc-precision = 1000 +; This selects the subset of atoms for the .xtc file. You can +; select multiple groups. By default all atoms will be written. +xtc-grps = non-Water +; Selection of energy groups +energygrps = + +; NEIGHBORSEARCHING PARAMETERS +; cut-off scheme (group: using charge groups, Verlet: particle based cut-offs) +cutoff-scheme = Verlet +; nblist update frequency +nstlist = 10 +; ns algorithm (simple or grid) +ns-type = Grid +; Periodic boundary conditions: xyz, no, xy +pbc = xyz +periodic-molecules = no +; Allowed energy drift due to the Verlet buffer in kJ/mol/ps per atom, +; a value of -1 means: use rlist +verlet-buffer-drift = -1 +; nblist cut-off +rlist = 1 + +; OPTIONS FOR ELECTROSTATICS AND VDW +; Method for doing electrostatics +coulombtype = pme +rcoulomb = 0.9 +; Relative dielectric constant for the medium and the reaction field +epsilon-r = 1 +epsilon-rf = 80 +; Method for doing Van der Waals +vdw-type = Cut-off +vdw-modifier = Potential-shift-Verlet +; cut-off lengths +rvdw = 0.9 +; Apply long range dispersion corrections for Energy and Pressure +DispCorr = EnerPres +; Extension of the potential lookup tables beyond the cut-off +table-extension = 1 +; Separate tables between energy group pairs +energygrp-table = +; Spacing for the PME/PPPM FFT grid +fourierspacing = 0.12 +; FFT grid size, when a value is 0 fourierspacing will be used +fourier-nx = 0 +fourier-ny = 0 +fourier-nz = 0 +; EWALD/PME/PPPM parameters +pme-order = 4 +ewald-rtol = 1e-05 +ewald-geometry = 3d +epsilon-surface = 0 +optimize-fft = no + +; OPTIONS FOR WEAK COUPLING ALGORITHMS +; Temperature coupling +tcoupl = v-rescale +; Groups to couple separately +tc-grps = water non-water +; Time constant (ps) and reference temperature (K) +tau-t = 0.2 0.2 +ref-t = 300 300 +; pressure coupling +pcoupl = parrinello-rahman +pcoupltype = Isotropic +; Time constant (ps), compressibility (1/bar) and reference P (bar) +tau-p = 1.5 +compressibility = 4.5e-5 +ref-p = 1.0 +; Scaling of reference coordinates, No, All or COM +refcoord-scaling = No + +; GENERATE VELOCITIES FOR STARTUP RUN +gen-vel = no +gen-temp = 300 +gen-seed = 173529 + +; OPTIONS FOR BONDS +constraints = h-bonds +; Type of constraint algorithm +constraint-algorithm = Lincs +; Do not constrain the start configuration +continuation = no +; Use successive overrelaxation to reduce the number of shake iterations +Shake-SOR = no +; Relative tolerance of shake +shake-tol = 0.0001 +; Highest order in the expansion of the constraint coupling matrix +lincs-order = 4 +; Number of iterations in the final step of LINCS. 1 is fine for +; normal simulations, but use 2 to conserve energy in NVE runs. +; For energy minimization with constraints it should be 4 to 8. +lincs-iter = 1 +; Lincs will write a warning to the stderr if in one step a bond +; rotates over more degrees than +lincs-warnangle = 30 +; Convert harmonic bonds to morse potentials +morse = no + +; ENERGY GROUP EXCLUSIONS +; Pairs of energy groups for which all non-bonded interactions are excluded +energygrp-excl = + +; WALLS +; Number of walls, type, atom types, densities and box-z scale factor for Ewald +nwall = 0 +wall-type = 9-3 +wall-r-linpot = -1 +wall-atomtype = +wall-density = +wall-ewald-zfac = 3 + +; COM PULLING +; Pull type: no, umbrella, constraint or constant-force +pull = no + +; ENFORCED ROTATION +; Enforced rotation: No or Yes +rotation = no + +; User defined thingies +user1-grps = +user2-grps = +userint1 = 0 +userint2 = 0 +userint3 = 0 +userint4 = 0 +userreal1 = 0 +userreal2 = 0 +userreal3 = 0 + +; VARIOUS PREPROCESSING OPTIONS +userreal4 = 0 diff --git a/tests/benchmark_mol/topol.top b/tests/benchmark_mol/topol.top new file mode 100644 index 00000000..a3d81930 --- /dev/null +++ b/tests/benchmark_mol/topol.top @@ -0,0 +1,238 @@ +; +; File 'topol.top' was generated +; By user: unknown (1000) +; On host: han-x1 +; At date: Sun Dec 31 23:31:31 2017 + +; +; This is a standalone topology file +; +; Created by: +; :-) GROMACS - gmx pdb2gmx, VERSION 5.1.4 (-: +; +; Executable: /home/wanghan/local/gromacs/5.1.4-plumed-fe/bin/gmx +; Data prefix: /home/wanghan/local/gromacs/5.1.4-plumed-fe +; Command line: +; gmx pdb2gmx -f mol.pdb -ff amber99sb -water tip3p +; Force field was read from the standard GROMACS share directory. +; + +; Include forcefield parameters +#include "amber99sb.ff/forcefield.itp" + +[ moleculetype ] +; Name nrexcl +Protein 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 ACE rtp ACE q 0.0 + 1 HC 1 ACE HH31 1 0.1123 1.008 ; qtot 0.1123 + 2 CT 1 ACE CH3 2 -0.3662 12.01 ; qtot -0.2539 + 3 HC 1 ACE HH32 3 0.1123 1.008 ; qtot -0.1416 + 4 HC 1 ACE HH33 4 0.1123 1.008 ; qtot -0.0293 + 5 C 1 ACE C 5 0.5972 12.01 ; qtot 0.5679 + 6 O 1 ACE O 6 -0.5679 16 ; qtot 0 +; residue 2 ALA rtp ALA q 0.0 + 7 N 2 ALA N 7 -0.4157 14.01 ; qtot -0.4157 + 8 H 2 ALA H 8 0.2719 1.008 ; qtot -0.1438 + 9 CT 2 ALA CA 9 0.0337 12.01 ; qtot -0.1101 + 10 H1 2 ALA HA 10 0.0823 1.008 ; qtot -0.0278 + 11 CT 2 ALA CB 11 -0.1825 12.01 ; qtot -0.2103 + 12 HC 2 ALA HB1 12 0.0603 1.008 ; qtot -0.15 + 13 HC 2 ALA HB2 13 0.0603 1.008 ; qtot -0.0897 + 14 HC 2 ALA HB3 14 0.0603 1.008 ; qtot -0.0294 + 15 C 2 ALA C 15 0.5973 12.01 ; qtot 0.5679 + 16 O 2 ALA O 16 -0.5679 16 ; qtot 0 +; residue 3 NME rtp NME q 0.0 + 17 N 3 NME N 17 -0.4157 14.01 ; qtot -0.4157 + 18 H 3 NME H 18 0.2719 1.008 ; qtot -0.1438 + 19 CT 3 NME CH3 19 -0.149 12.01 ; qtot -0.2928 + 20 H1 3 NME HH31 20 0.0976 1.008 ; qtot -0.1952 + 21 H1 3 NME HH32 21 0.0976 1.008 ; qtot -0.0976 + 22 H1 3 NME HH33 22 0.0976 1.008 ; qtot 0 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 1 + 2 3 1 + 2 4 1 + 2 5 1 + 5 6 1 + 5 7 1 + 7 8 1 + 7 9 1 + 9 10 1 + 9 11 1 + 9 15 1 + 11 12 1 + 11 13 1 + 11 14 1 + 15 16 1 + 15 17 1 + 17 18 1 + 17 19 1 + 19 20 1 + 19 21 1 + 19 22 1 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 6 1 + 1 7 1 + 2 8 1 + 2 9 1 + 3 6 1 + 3 7 1 + 4 6 1 + 4 7 1 + 5 10 1 + 5 11 1 + 5 15 1 + 6 8 1 + 6 9 1 + 7 12 1 + 7 13 1 + 7 14 1 + 7 16 1 + 7 17 1 + 8 10 1 + 8 11 1 + 8 15 1 + 9 18 1 + 9 19 1 + 10 12 1 + 10 13 1 + 10 14 1 + 10 16 1 + 10 17 1 + 11 16 1 + 11 17 1 + 12 15 1 + 13 15 1 + 14 15 1 + 15 20 1 + 15 21 1 + 15 22 1 + 16 18 1 + 16 19 1 + 18 20 1 + 18 21 1 + 18 22 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 2 3 1 + 1 2 4 1 + 1 2 5 1 + 3 2 4 1 + 3 2 5 1 + 4 2 5 1 + 2 5 6 1 + 2 5 7 1 + 6 5 7 1 + 5 7 8 1 + 5 7 9 1 + 8 7 9 1 + 7 9 10 1 + 7 9 11 1 + 7 9 15 1 + 10 9 11 1 + 10 9 15 1 + 11 9 15 1 + 9 11 12 1 + 9 11 13 1 + 9 11 14 1 + 12 11 13 1 + 12 11 14 1 + 13 11 14 1 + 9 15 16 1 + 9 15 17 1 + 16 15 17 1 + 15 17 18 1 + 15 17 19 1 + 18 17 19 1 + 17 19 20 1 + 17 19 21 1 + 17 19 22 1 + 20 19 21 1 + 20 19 22 1 + 21 19 22 1 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 1 2 5 6 9 + 1 2 5 7 9 + 3 2 5 6 9 + 3 2 5 7 9 + 4 2 5 6 9 + 4 2 5 7 9 + 2 5 7 8 9 + 2 5 7 9 9 + 6 5 7 8 9 + 6 5 7 9 9 + 5 7 9 10 9 + 5 7 9 11 9 + 5 7 9 15 9 + 8 7 9 10 9 + 8 7 9 11 9 + 8 7 9 15 9 + 7 9 11 12 9 + 7 9 11 13 9 + 7 9 11 14 9 + 10 9 11 12 9 + 10 9 11 13 9 + 10 9 11 14 9 + 15 9 11 12 9 + 15 9 11 13 9 + 15 9 11 14 9 + 7 9 15 16 9 + 7 9 15 17 9 + 10 9 15 16 9 + 10 9 15 17 9 + 11 9 15 16 9 + 11 9 15 17 9 + 9 15 17 18 9 + 9 15 17 19 9 + 16 15 17 18 9 + 16 15 17 19 9 + 15 17 19 20 9 + 15 17 19 21 9 + 15 17 19 22 9 + 18 17 19 20 9 + 18 17 19 21 9 + 18 17 19 22 9 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 2 7 5 6 4 + 5 9 7 8 4 + 9 17 15 16 4 + 15 19 17 18 4 + +; Include Position restraint file +#ifdef POSRES +#include "posre.itp" +#endif + +; Include water topology +#include "amber99sb.ff/tip3p.itp" + +#ifdef POSRES_WATER +; Position restraint for each water oxygen +[ position_restraints ] +; i funct fcx fcy fcz + 1 1 1000 1000 1000 +#endif + +; Include topology for ions +#include "amber99sb.ff/ions.itp" + +[ system ] +; Name +Protein + +[ molecules ] +; Compound #mols +Protein 1 +SOL 383 diff --git a/tests/context.py b/tests/context.py new file mode 100644 index 00000000..479a82e9 --- /dev/null +++ b/tests/context.py @@ -0,0 +1,3 @@ +import sys,os +sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), '..'))) +import rid \ No newline at end of file diff --git a/tests/test_cal_cv.py b/tests/test_cal_cv.py new file mode 100644 index 00000000..934a6a23 --- /dev/null +++ b/tests/test_cal_cv.py @@ -0,0 +1,25 @@ +from context import rid +import unittest +from rid.lib.cal_cv_dim import cal_cv_dim + + +class TestCalCv(unittest.TestCase): + def setUp(self): + self.json = "benchmark_json/rid.json" + self.cv_file = "benchmark_json/cv_make_res.json" + self.cv_file_2 = "benchmark_json/cv.json" + self.mol_path = "benchmark_mol" + pass + + + def test_cal_cv(self): + dim_list = cal_cv_dim(self.mol_path + "/conf0.gro", self.cv_file) + self.assertTrue(dim_list[0] == 2) + self.assertTrue(dim_list[1] == 0) + dim_list = cal_cv_dim(self.mol_path + "/conf0.gro", self.cv_file_2) + self.assertTrue(dim_list[0] == 2) + self.assertTrue(dim_list[1] == 1) + + +if __name__ == "__main__": + unittest.main() \ No newline at end of file diff --git a/tests/test_case/case_utils/machine.json b/tests/test_case/case_utils/machine.json new file mode 100644 index 00000000..d306b9de --- /dev/null +++ b/tests/test_case/case_utils/machine.json @@ -0,0 +1,52 @@ +{ + "abcd": { + "batch":{ + "batch_type": "slurm", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": "V100", + "number_node": 1, + "cpu_per_node": 8, + "gpu_per_node": 1, + "group_size": 2, + "if_cuda_multi_devices": false + } + }, + + "slurm": { + "batch":{ + "batch_type": "Slurm", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": "GPU_2080Ti", + "number_node": 1, + "cpu_per_node": 8, + "gpu_per_node": 1, + "group_size": 1, + "if_cuda_multi_devices": false + } + }, + + "pbs": { + "batch":{ + "batch_type": "pbs", + "context_type": "lazy_local", + "local_root": "./", + "remote_root": "./" + }, + "resources":{ + "queue_name": "GPU_2080Ti", + "number_node": 1, + "cpu_per_node": 8, + "gpu_per_node": 1, + "group_size": 1, + "if_cuda_multi_devices": false + } + } +} \ No newline at end of file diff --git a/tests/test_case/case_utils/record.txt b/tests/test_case/case_utils/record.txt new file mode 100644 index 00000000..45608cf9 --- /dev/null +++ b/tests/test_case/case_utils/record.txt @@ -0,0 +1,2 @@ +0 0 +7 3 diff --git a/tests/test_case/case_utils/rid_foo.txt b/tests/test_case/case_utils/rid_foo.txt new file mode 100644 index 00000000..56a6051c --- /dev/null +++ b/tests/test_case/case_utils/rid_foo.txt @@ -0,0 +1 @@ +1 \ No newline at end of file diff --git a/tests/test_case/case_utils/rid_foo2.txt b/tests/test_case/case_utils/rid_foo2.txt new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_utils/sub_dir/test_file.txt b/tests/test_case/case_utils/sub_dir/test_file.txt new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_utils/sub_dir/test_file_2.txt b/tests/test_case/case_utils/sub_dir/test_file_2.txt new file mode 100644 index 00000000..e69de29b diff --git a/tests/test_case/case_utils/sub_dir_2/test_file.txt b/tests/test_case/case_utils/sub_dir_2/test_file.txt new file mode 100644 index 00000000..56a6051c --- /dev/null +++ b/tests/test_case/case_utils/sub_dir_2/test_file.txt @@ -0,0 +1 @@ +1 \ No newline at end of file diff --git a/tests/test_gen_rid.py b/tests/test_gen_rid.py new file mode 100644 index 00000000..cddc4816 --- /dev/null +++ b/tests/test_gen_rid.py @@ -0,0 +1,47 @@ +from context import rid +import unittest, os, shutil + + +class TestMakeRid(unittest.TestCase): + @classmethod + def setUpClass(cls): + if os.path.exists("tmp_rid"): + shutil.rmtree("tmp_rid") + os.mkdir("tmp_rid/") + pass + + def setUp(self): + self.test_dir = "tmp_rid" + self.test_rid_out = "tmp_rid/test_out" + self.benchmark_json_dir = "benchmark_json" + self.benchmark_mol_dir = "benchmark_mol" + self.json_file = os.path.join(self.benchmark_json_dir, "rid.json") + # self.benchmark_dir = "benchmark_rid" + + def test_gen_rid(self): + + rid.gen_rid(out_dir=self.test_rid_out, mol_dir=self.benchmark_mol_dir, rid_json=self.json_file) + self.assertTrue(os.path.exists(self.test_rid_out)) + pass + + def test_gen_rid_existed(self): + self.test_rid_out_exists = "tmp_rid/test_existed" + if not os.path.exists(self.test_rid_out_exists): + os.mkdir(self.test_rid_out_exists) + fp = open(self.test_rid_out_exists + "/existed.txt", 'w').close() + rid.gen_rid(out_dir=self.test_rid_out_exists, mol_dir=self.benchmark_mol_dir, rid_json=self.json_file) + self.assertTrue(os.path.exists(self.test_rid_out)) + self.assertTrue(os.path.exists(self.test_rid_out_exists + ".bk000/existed.txt")) + + def test_gen_rid_not_enough_conf(self): + self.test_rid_not_enough = "tmp_rid/test_ne" + json_not_enough = os.path.join(self.benchmark_json_dir, "rid_not_enough.json") + with self.assertRaises(AssertionError): + rid.gen_rid(out_dir=self.test_rid_not_enough, mol_dir=self.benchmark_mol_dir, rid_json=json_not_enough) + + @classmethod + def tearDownClass(cls): + shutil.rmtree("tmp_rid") + +if __name__ == "__main__": + unittest.main() \ No newline at end of file diff --git a/tests/test_lib_gen.py b/tests/test_lib_gen.py new file mode 100644 index 00000000..ce1c8283 --- /dev/null +++ b/tests/test_lib_gen.py @@ -0,0 +1,41 @@ +from context import rid +import unittest, os, shutil, glob +import numpy as np +from rid.lib.gen import gen_plumed +from rid.lib.gen import gen_mdp + +benchmark_general_plumed = """WHOLEMOLECULES ENTITY0=1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22 + +dih-001-00: TORSION ATOMS=5,7,9,15 +dih-001-01: TORSION ATOMS=7,9,15,17 +dist-001-002: DISTANCE ATOMS=7,17 + +dpfe: DEEPFE TRUST_LVL_1=1.0 TRUST_LVL_2=2.0 MODEL=graph.pb ARG=dih-001-00,dih-001-01,dist-001-002 + +PRINT STRIDE=5 ARG=dih-001-00,dih-001-01,dist-001-002 FILE=plm.out + + +""" + +class TestMakeNdx(unittest.TestCase): + @classmethod + def setUpClass(cls): + pass + + def setUp(self): + self.conf = "benchmark_mol/conf0.gro" + self.cv_file = "benchmark_json/cv.json" + + def test_general_plumed(self): + ret = gen_plumed.general_plumed (TASK='dpbias',CONF=self.conf,JSON=self.cv_file,kappa = 500.0,temp = 3000.0, tau = 10.0, gamma = 0.1, pstride = 5, pfile = "plm.out") + ret = "".join([kk for kk in ret.strip().split() if kk != ""]) + benchmark = [kk for kk in benchmark_general_plumed.strip().split() if kk != ""] + for part in benchmark: + self.assertTrue(part in ret) + benchmark = sorted(list("".join(benchmark))) + ret = sorted(list(ret)) + self.assertTrue(ret, benchmark) + + +if __name__ == "__main__": + unittest.main() \ No newline at end of file diff --git a/tests/test_lib_machine.py b/tests/test_lib_machine.py new file mode 100644 index 00000000..07386c07 --- /dev/null +++ b/tests/test_lib_machine.py @@ -0,0 +1,33 @@ +from context import rid +import unittest, os, shutil, json, glob, filecmp +from rid.lib.machine import set_batch, set_resource +import mock + +class TestUtilsMachine(unittest.TestCase): + + def setUp(self): + self.case_dir = "test_case/case_utils" + self.machine_json = os.path.join(self.case_dir, 'machine.json') + + @mock.patch('rid.lib.machine.Resources') + def test_set_resource(self, mock_resources): + args = { + "number_node": 1, + "cpu_per_node": 8, + "gpu_per_node": 1, + "queue_name": 'V100', + "group_size": 2, + "if_cuda_multi_devices": False + } + set_resource(self.machine_json, target="abcd") + mock_resources.assert_called_with(**args) + + def test_set_batch(self): + machine = set_batch(self.machine_json, target="pbs") + self.assertTrue(type(machine).__name__ == "PBS") + machine = set_batch(self.machine_json, target="slurm") + self.assertTrue(type(machine).__name__ == "Slurm") + + +if __name__ == "__main__": + unittest.main() \ No newline at end of file diff --git a/tests/test_lib_make.py b/tests/test_lib_make.py new file mode 100644 index 00000000..43392efc --- /dev/null +++ b/tests/test_lib_make.py @@ -0,0 +1,138 @@ +from context import rid +import unittest, os, shutil, glob +import numpy as np +from rid.lib import make_ndx +from rid.lib import make_def + +conf_content = """ 1ASN N 1 1.120 2.777 1.604 -0.6201 0.2837 0.1286 + 1ASN H1 2 1.019 2.783 1.601 -0.5687 1.3644 0.5561 + 1ASN H2 3 1.153 2.821 1.689 1.0401 0.0871 -0.3980 + 1ASN H3 4 1.161 2.838 1.535 1.5769 1.9049 2.8145 + 1ASN CA 5 1.168 2.638 1.579 0.2191 -0.0103 0.2400 + 1ASN HA 6 1.125 2.593 1.668 -1.8332 -1.8518 -1.6038 + 1ASN CB 7 1.106 2.584 1.452 0.2401 0.2985 0.6630 + 1ASN HB1 8 1.159 2.612 1.361 -0.9504 1.6209 0.3733 + 1ASN HB2 9 0.999 2.603 1.451 -0.2925 -2.3867 -2.0511 + 1ASN CG 10 1.113 2.433 1.472 0.0870 0.4633 0.9903 + 1ASN OD1 11 1.042 2.370 1.550 0.1301 -0.3259 0.2855 + 1ASN ND2 12 1.205 2.366 1.401 0.4309 0.6028 -0.7961 + 1ASN HD21 13 1.272 2.414 1.342 1.2710 -1.2210 -1.3453 + 1ASN HD22 14 1.222 2.269 1.424 5.5803 1.7282 0.7256 + 1ASN C 15 1.318 2.626 1.577 0.3732 -0.4514 -0.9065 + 1ASN O 16 1.362 2.526 1.628 0.5213 -0.7825 0.1721 + 2LEU N 17 1.388 2.728 1.523 -0.3547 -0.1980 -0.5603 + 2LEU H 18 1.345 2.810 1.483 0.6576 0.1328 -1.0069 + 2LEU CA 19 1.533 2.725 1.497 -0.4584 -0.3686 1.2633 + 2LEU HA 20 1.556 2.636 1.438 0.7515 2.6616 -3.0643 + 2LEU CB 21 1.566 2.829 1.389 -0.0831 0.3878 0.2438 + 2LEU HB1 22 1.487 2.817 1.315 2.2682 2.4597 -2.7386 + 2LEU HB2 23 1.659 2.802 1.340 -0.2791 -1.3193 0.7917 + 2LEU CG 24 1.568 2.974 1.437 0.3395 0.1510 -0.9432 + 2LEU HG 25 1.486 2.998 1.505 1.2657 1.2880 -0.1959 + 2LEU CD1 26 1.692 3.007 1.524 0.1025 0.2489 0.0084 + 2LEU HD11 27 1.668 2.984 1.628 0.1905 -0.2929 -0.0880 + 2LEU HD12 28 1.783 2.961 1.486 -0.3061 0.8661 -1.7743 + 2LEU HD13 29 1.707 3.114 1.516 -0.5369 0.3690 0.3310 + 2LEU CD2 30 1.569 3.074 1.323 -0.7748 -0.7214 0.3664 + 2LEU HD21 31 1.549 3.181 1.333 -1.9083 -0.7859 -1.0137 + 2LEU HD22 32 1.669 3.075 1.277 0.2388 2.3545 2.4601 + 2LEU HD23 33 1.493 3.032 1.257 -1.3688 -1.5016 1.5433 + 2LEU C 34 1.624 2.724 1.623 0.3777 -1.1878 -0.4136 + 2LEU O 35 1.742 2.689 1.611 0.6090 -0.2264 0.6847 + 3SOL HW2 9472 0.342 4.525 3.339 -1.6886 0.6562 1.4661 + 4CL CL 9473 1.227 1.871 2.756 0.0210 -0.1631 -0.3716""" + + +class TestGetNdx(unittest.TestCase): + def setUp(self): + self.mol_dir = "benchmark_mol" + self.line = " 1ASN N 1 1.120 2.777 1.604 -0.6201 0.2837 0.1286" + + def test_get_res_idx(self): + res_idx = make_ndx.get_res_idx(self.line) + self.assertTrue(res_idx == 1) + + def test_get_res_name(self): + res_name = make_ndx.get_res_name(self.line) + self.assertTrue(res_name == "ASN") + + def test_get_atom_idx(self): + atom_idx = make_ndx.get_atom_idx(self.line) + self.assertTrue(atom_idx == 1) + + def test_get_atom_name(self): + atom_name = make_ndx.get_atom_name(self.line) + self.assertTrue(atom_name == "N") + +class TestMakeNdx(unittest.TestCase): + @classmethod + def setUpClass(cls): + if os.path.exists("tmp_lib_make/"): + shutil.rmtree("tmp_lib_make") + os.mkdir("tmp_lib_make") + with open("tmp_lib_make/test.gro", 'w') as test_gro: + test_gro.write("test\n4\n") + test_gro.write(conf_content) + test_gro.write("\n 4.57054 4.57054 4.57054") + + def setUp(self): + self.test_dir = "tmp_lib_make" + self.res_list = conf_content.split("\n") + + def test_make_residue_atoms(self): + res_id = make_ndx.make_residue_atoms(self.res_list, 0, 16) + self.assertTrue(res_id == {'N': 1, 'CA': 5, 'CB': 7, 'C': 15, 'O': 16}) + pass + + def test_make_ndx(self): + residues, residue_atoms = make_ndx.make_ndx(self.test_dir + "/test.gro") + benchmark_residues = [['ASN', 0, 16], ['LEU', 16, 35], ['SOL', 35, 36], ['CL', 36, 37]] + benchmark_residue_atoms = [{'N': 1, 'CA': 5, 'CB': 7, 'C': 15, 'O': 16}, {'N': 17, 'CA': 19, 'CB': 21, 'C': 34, 'O': 35}, {}, {}] + self.assertTrue(residues == benchmark_residues) + self.assertTrue(residue_atoms == benchmark_residue_atoms) + + def test_make_protein_atom_index(self): + tmp_index = make_ndx.make_protein_atom_index(self.test_dir + "/test.gro") + benchmark_index = [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35] + self.assertTrue(tmp_index == benchmark_index) + + @classmethod + def tearDownClass(cls): + if os.path.exists("tmp_lib_make/"): + shutil.rmtree("tmp_lib_make") + + +class TestMakeDef(unittest.TestCase): + def setUp(self): + self.residues = [['ASN', 0, 16], ['LEU', 16, 35], ['SOL', 35, 36], ['CL', 36, 37]] + self.residue_atoms = [{'N': 1, 'CA': 5, 'CB': 7, 'C': 15, 'O': 16}, {'N': 17, 'CA': 19, 'CB': 21, 'C': 34, 'O': 35}, {}, {}] + + def test_make_angle(self): + dih_angles = [[ {'name': ['C'], 'resid_shift': -1}, + {'name': ['N'], 'resid_shift': 0}, + {'name': ['CA'], 'resid_shift': 0}, + {'name': ['C'], 'resid_shift': 0}], + [ {'name': ['N'], 'resid_shift': 0}, + {'name': ['CA'], 'resid_shift': 0}, + {'name': ['C'], 'resid_shift': 0}, + {'name': ['N'], 'resid_shift': 1} ]] + angle_names, angle_atom_idxes = make_def.make_general_angle_def(self.residue_atoms, dih_angles, fmt_alpha="%03d", fmt_angle="%02d") + self.assertTrue(angle_names == ['dih-000-01', 'dih-001-00']) + self.assertTrue(angle_atom_idxes == [[1, 5, 15, 17], [15, 17, 19, 34]]) + ret = make_def.make_angle_def (angle_names, angle_atom_idxes) + self.assertTrue(ret == "dih-000-01: TORSION ATOMS=1,5,15,17 \ndih-001-00: TORSION ATOMS=15,17,19,34 \n") + + + def test_make_dist(self): + dist_names, dist_atom_idxes = make_def.make_general_dist_def (self.residues, self.residue_atoms,sel_residue_names=["LEU", "ASN"], sel_atom_names=["N", "CA"],fmt_residue = "%03d",exclude = 0.1) + self.assertTrue(dist_names == ['dist-000-001']) + self.assertTrue(dist_atom_idxes == [[1, 17]]) + ret = make_def.make_dist_def (dist_names, dist_atom_idxes) + self.assertTrue(ret == "dist-000-001: DISTANCE ATOMS=1,17 \n") + dist_names, dist_atom_idxes = make_def.make_general_dist_def (self.residues, self.residue_atoms,sel_residue_names=["LEU", "ASN"], sel_atom_names=["N", "CA"],fmt_residue = "%03d",exclude = 1000) + self.assertTrue(dist_names == []) + self.assertTrue(dist_atom_idxes == []) + + +if __name__ == "__main__": + unittest.main() \ No newline at end of file diff --git a/tests/test_lib_std.py b/tests/test_lib_std.py new file mode 100644 index 00000000..6178a467 --- /dev/null +++ b/tests/test_lib_std.py @@ -0,0 +1,68 @@ +from context import rid +import unittest, os, shutil, glob +import numpy as np +from rid.lib import std +from rid.lib import LIB_PATH + + +class TestStd(unittest.TestCase): + @classmethod + def setUpClass(cls): + cwd = os.getcwd() + if os.path.exists("test_case/case_std"): + shutil.rmtree("test_case/case_std") + os.makedirs("test_case/case_std/000") + ff_list = [os.path.abspath(kk) for kk in glob.glob("benchmark_case/000/*")] + os.chdir("test_case/case_std/000") + for ff in ff_list: + os.symlink(ff, os.path.basename(ff)) + os.chdir(cwd) + + def setUp(self): + self.case_dir = "test_case/case_std" + self.walker_dir = os.path.join(self.case_dir, "000") + self.cv_dim = 2 + self.cwd = os.getcwd() + if os.path.exists(os.path.join(self.walker_dir, "sel.out")): + os.remove(os.path.join(self.walker_dir, "sel.out")) + if os.path.exists(os.path.join(self.walker_dir, "sel.angle.out")): + os.remove(os.path.join(self.walker_dir, "sel.angle.out")) + + def test_std(self): + os.chdir(self.walker_dir) + model_list = glob.glob("*.pb") + std.make_std(cv_dim=self.cv_dim, dataset="angle.rad.out", models=model_list, threshold=2.0, output="sel.out", output_angle="sel.angle.out") + angle_sel = np.loadtxt("sel.angle.out") + idx_sel = np.loadtxt("sel.out") + benchmark_angle = np.loadtxt("benchmark.sel.angle.out") + benchmark_idx = np.loadtxt("benchmark.sel.out") + os.chdir(self.cwd) + self.assertTrue(np.all(angle_sel == benchmark_angle)) + self.assertTrue(np.all(idx_sel == benchmark_idx)) + + def test_std_cmd(self): + os.chdir(self.walker_dir) + os.system("python3 {}/std.py -m *.pb -d angle.rad.out -t 2.0 -o sel.out --output-angle sel.angle.out -c {}".format(LIB_PATH, self.cv_dim)) + angle_sel = np.loadtxt("sel.angle.out") + idx_sel = np.loadtxt("sel.out") + benchmark_angle = np.loadtxt("benchmark.sel.angle.out") + benchmark_idx = np.loadtxt("benchmark.sel.out") + os.chdir(self.cwd) + self.assertTrue(np.all(angle_sel == benchmark_angle)) + self.assertTrue(np.all(idx_sel == benchmark_idx)) + pass + + def tearDown(self): + if os.path.exists(os.path.join(self.walker_dir, "sel.out")): + os.remove(os.path.join(self.walker_dir, "sel.out")) + if os.path.exists(os.path.join(self.walker_dir, "sel.angle.out")): + os.remove(os.path.join(self.walker_dir, "sel.angle.out")) + + @classmethod + def tearDownClass(cls): + if os.path.exists("test_case/case_std"): + shutil.rmtree("test_case/case_std") + + +if __name__ == "__main__": + unittest.main() \ No newline at end of file diff --git a/tests/test_lib_utils.py b/tests/test_lib_utils.py new file mode 100644 index 00000000..cec4a74b --- /dev/null +++ b/tests/test_lib_utils.py @@ -0,0 +1,116 @@ +from context import rid +import unittest, os, shutil, json, glob, filecmp +from rid.lib import utils +import mock + + +file_content = """this is a test +dpfe: DEEPFE TRUST_LVL_1=2.000000 TRUST_LVL_2=3.000000 MODEL= ARG=dih-000-01 +MODEL_TEST=456 """ +file_content_replaced = """this is a test +dpfe: DEEPFE TRUST_LVL_1=2.000000 TRUST_LVL_2=100 MODEL=test.pd ARG=dih-000-01 +MODEL_TEST=456 """ + +class TestUtilsString(unittest.TestCase): + def setUp(self): + self.case_dir = "test_case/case_utils" + pass + + def test_make_name(self): + self.assertTrue((utils.make_iter_name(5) == "iter.000005")) + self.assertTrue((utils.make_walker_name(5) == "005")) + pass + + def test_repeat_to_length(self): + astring = utils.repeat_to_length("rid_is_powerful_", 3) + self.assertTrue(astring == "rid_is_powerful_rid_is_powerful_rid_is_powerful_") + + def test_cmd_append_log(self): + cmd_log = utils.cmd_append_log("gmx mdrun -deffnm em", 'md.log') + _cmd_log = "gmx mdrun -deffnm em 1> md.log 2> md.log" + self.assertTrue(cmd_log, _cmd_log) + + def test_print_list(self): + astring = utils.print_list(['test_rid', 'test_utils', 'test_print'], suffix='.txt') + self.assertTrue(astring, "test_rid.txt,test_utils.txt,test_print.txt") + + def test_print_repeat(self): + astring = utils.print_repeat_list(3, "test_utils") + self.assertTrue(astring, "test_utils,test_utils,test_utils") + + +class TestUtilsFiles(unittest.TestCase): + @classmethod + def setUpClass(cls): + if os.path.exists("tmp_utils/"): + shutil.rmtree("tmp_utils") + os.mkdir("tmp_utils") + + def setUp(self): + self.test_dir = "tmp_utils/" + self.case_dir = "test_case/case_utils" + self.cwd = os.getcwd() + pass + + def test_replace(self): + with open(self.test_dir+"replace.txt", 'w') as test_file: + test_file.write(file_content) + utils.replace(self.test_dir+"replace.txt", 'MODEL=[^ ]* ', "MODEL=test.pd ") + utils.replace(self.test_dir+"replace.txt", 'TRUST_LVL_2=[^ ]* ', "TRUST_LVL_2=100 ") + with open(self.test_dir+"replace.txt", 'r') as test_file: + ret = test_file.read() + self.assertTrue(ret == file_content_replaced ) + pass + + def test_creat_path(self): + _test_path = os.path.join(self.test_dir + "test_foo") + utils.create_path(_test_path) + self.assertTrue(os.path.exists(_test_path)) + + _test_path_existed = os.path.join(self.test_dir + "test_existed") + if os.path.exists(_test_path_existed): + shutil.rmtree(_test_path_existed) + os.mkdir(_test_path_existed) + fp = open(_test_path_existed + "/test_rid.txt", 'w').close() + if not os.path.exists(_test_path_existed + ".bk000"): + os.mkdir(_test_path_existed + ".bk000") + utils.create_path(_test_path_existed) + self.assertTrue(os.path.exists(_test_path_existed)) + self.assertTrue(os.path.exists(_test_path_existed + ".bk001/test_rid.txt")) + pass + + def test_copy_file_list(self): + from_path = 'test_case/case_utils' + file_list = ['rid_foo.txt', 'sub_dir'] + to_path = self.test_dir + utils.copy_file_list(file_list, from_path, to_path) + os.chdir(to_path) + self.assertTrue(os.path.isfile('rid_foo.txt')) + self.assertTrue(os.path.isfile('sub_dir/test_file_2.txt')) + self.assertTrue(os.path.isfile('sub_dir/test_file.txt')) + os.chdir(self.cwd) + + def test_checkfile(self): + print("\n ! NOTE that 'checkfile' function has not been checked.\n") + pass + + def test_record_iter(self): + record_file = os.path.join(self.case_dir, "record.txt") + with open(record_file, 'w') as record: + record.write("0 0\n") + utils.record_iter(record_file, 7, 3) + with open(record_file, 'r') as record: + ret = record.read() + self.assertTrue(ret == "0 0\n7 3\n") + pass + + @classmethod + def tearDownClass(cls): + if os.path.exists("tmp_utils/"): + shutil.rmtree("tmp_utils") + pass + + + +if __name__ == "__main__": + unittest.main() \ No newline at end of file diff --git a/tests/test_make_enhc.py b/tests/test_make_enhc.py new file mode 100644 index 00000000..52260fe7 --- /dev/null +++ b/tests/test_make_enhc.py @@ -0,0 +1,114 @@ +from context import rid +from rid.enhcMD import make_enhc +import unittest, os, shutil, json, glob, filecmp + + +test_files = ['angle.rad.out', 'cls.sel.angle.0.out', + 'cls.sel.angle.out', 'cls.sel.out', + 'cluster_threshold.dat', 'conf.gro', + 'conf_init.gro', 'confout.gro', 'confs', + 'gmx_grompp.err', 'grompp.mdp', + 'num_of_cluster.dat', 'plm.out', + 'plumed.bf.dat', 'plumed.dat', 'posre.itp', + 'sel.angle.out', 'sel.out', + 'topol.top', 'traj_comp.xtc', 'trust_lvl1.dat'] + +class TestMakeRid(unittest.TestCase): + @classmethod + def setUpClass(cls): + cwd = os.getcwd() + if os.path.exists('./test_case/case_make_enhc_iter0'): + shutil.rmtree('./test_case/case_make_enhc_iter0') + os.mkdir('./test_case/case_make_enhc_iter0') + + if os.path.exists('./test_case/case_make_enhc_iter1'): + shutil.rmtree('./test_case/case_make_enhc_iter1') + for it in range(2): + os.makedirs('./test_case/case_make_enhc_iter1/iter.{:06d}'.format(it)) + os.chdir('./test_case/case_make_enhc_iter1/iter.000000') + os.makedirs("02.train") + for ii in range(2): + os.makedirs("00.enhcMD/{:03d}".format(ii)) + for ff in test_files: + if ff == "confout.gro" or ff == "conf_init.gro": + fp = open("00.enhcMD/{:03d}/{}".format(ii, ff), "w") + fp.write(str(ff)) + fp.close() + else: + fp = open("00.enhcMD/{:03d}/{}".format(ii, ff), "w").close() + with open("02.train/graph.{:03d}.pb".format(ii), 'w') as pb: + pb.write(str(ii)) + os.chdir(cwd) + + + def setUp(self): + self.test_dir_0 = './test_case/case_make_enhc_iter0' + self.test_dir_1 = './test_case/case_make_enhc_iter1' + self.test_rid_out = './test_case/case_make_enhc_iter0' + self.benchmark_json_dir = "benchmark_json" + self.benchmark_mol_dir = "benchmark_mol" + self.cwd = os.getcwd() + self.conf_file_list = sorted([ os.path.join(self.cwd, pp) for pp in glob.glob(self.benchmark_mol_dir + "/conf*gro")]) + self.json_file = os.path.join(self.benchmark_json_dir, "rid.json") + self.cv_file = os.path.join(self.benchmark_json_dir, "cv.json") + fp = open (self.json_file, 'r') + self.jdata = json.load (fp) + fp.close() + + def test_make_enhc_iter0(self): + idx_iter = 0 + make_enhc( + iter_index=idx_iter, + json_file=self.json_file, + graph_files=[], + mol_dir=self.benchmark_mol_dir, + cv_file=self.cv_file, + base_dir=self.test_dir_0) + enhc_files = ['topol.top','grompp.mdp','conf.gro', 'conf_init.gro', 'trust_lvl1.dat'] + enhc_files += ['plumed.bf.dat', 'plumed.dat'] + iter_dir = self.test_rid_out + "/iter.000000" + self.assertTrue(os.path.exists(iter_dir)) + enhc_dir = iter_dir + "/00.enhcMD" + walker_dir_list = glob.glob(enhc_dir + "/[0-9]*[0-9]") + self.assertTrue(len(walker_dir_list) == int(self.jdata["numb_walkers"])) + + for idx_walker, walker_path in enumerate(walker_dir_list): + os.chdir(walker_path) + for enhcf in enhc_files: + self.assertTrue(os.path.exists(enhcf)) + self.assertTrue(filecmp.cmp("conf.gro", self.conf_file_list[idx_walker])) + self.assertTrue(filecmp.cmp("conf_init.gro", self.conf_file_list[idx_walker])) + os.chdir(self.cwd) + pass + + def test_make_enhc_iter1(self): + idx_iter = 1 + prev_model = glob.glob('./test_case/case_make_enhc_iter1/iter.000000/02.train/*.pb') + make_enhc( + iter_index=idx_iter, + json_file=self.json_file, + graph_files=prev_model, + mol_dir=self.benchmark_mol_dir, + cv_file=self.cv_file, + base_dir=self.test_dir_1) + iter_dir = self.test_rid_out + "/iter.000001" + enhc_dir = iter_dir + "/00.enhcMD" + walker_dir_list = glob.glob(enhc_dir + "/[0-9]*[0-9]") + prev_conf_out = os.path.join(self.test_dir_1, 'iter.000000/00.enhcMD/{:03d}/confout.gro') + for idx_walker, walker_path in enumerate(walker_dir_list): + os.chdir(walker_path) + self.assertTrue(filecmp.cmp("conf.gro", prev_conf_out.format(idx_walker))) + self.assertTrue(filecmp.cmp("conf_init.gro", self.conf_file_list[idx_walker])) + self.assertTrue(len(glob.glob("*.pb")) > 0 ) + os.chdir(self.cwd) + + @classmethod + def tearDownClass(cls): + if os.path.exists('./test_case/case_make_enhc_iter0'): + shutil.rmtree('./test_case/case_make_enhc_iter0') + if os.path.exists('./test_case/case_make_enhc_iter1'): + shutil.rmtree('./test_case/case_make_enhc_iter1') + + +if __name__ == "__main__": + unittest.main() \ No newline at end of file diff --git a/tests/test_make_res.py b/tests/test_make_res.py new file mode 100644 index 00000000..2ab6684a --- /dev/null +++ b/tests/test_make_res.py @@ -0,0 +1,86 @@ +from context import rid +import unittest, os, shutil, json, glob, filecmp +from rid.resMD import make_res + +angle_out_content = """-2.503469 2.463779 +-2.429547 2.465544 +-2.397668 2.357936 +""" +class TestMakeRes(unittest.TestCase): + @classmethod + def setUpClass(cls): + if os.path.exists("test_case/case_make_res"): + shutil.rmtree("test_case/case_make_res") + cwd = os.getcwd() + ff_list = [os.path.abspath(kk) for kk in glob.glob("benchmark_mol/*.gro")] + graph_list = [os.path.abspath(kk) for kk in glob.glob("benchmark_case/*.pb")] + for jj in range(2): + for its in range(2): + os.makedirs("test_case/case_make_res/test_iter{}/iter.{:06d}/00.enhcMD/{:03d}".format(jj, jj, its)) + os.chdir("test_case/case_make_res/test_iter{}/iter.{:06d}/00.enhcMD/{:03d}".format(jj, jj, its)) + os.mkdir("confs") + for ii in range(3): + os.symlink(ff_list[ii], "confs/conf{}.gro".format(ii)) + with open("angle.rad.out", 'w') as aro: + aro.write(angle_out_content) + os.symlink("confs/conf0.gro", "conf.gro") + os.symlink("confs/conf0.gro", "confout.gro") + if jj == 1: + for gf in range(len(graph_list)): + os.symlink(graph_list[gf], "graph.{:03d}.pb".format(gf)) + if not os.path.exists("../graph.{:03d}.pb".format(gf)): + os.symlink(graph_list[gf], "../graph.{:03d}.pb".format(gf)) + os.chdir(cwd) + + def setUp(self): + self.json = "benchmark_json/rid_make_res.json" + self.cv_file = "benchmark_json/cv_make_res.json" + self.mol_path = "benchmark_mol" + self.test_dir_0 = os.path.abspath("test_case/case_make_res/test_iter0") + self.test_dir_1 = os.path.abspath("test_case/case_make_res/test_iter1") + self.cwd = os.getcwd() + + def test_make_res_iter0(self): + make_res(0, self.json, self.cv_file, self.mol_path, "test_case/case_make_res/test_iter0") + os.chdir(self.test_dir_0) + self.assertTrue(os.path.exists("cluster_threshold.dat")) + os.chdir("iter.000000/01.resMD") + sel_dir = glob.glob("000.*") + res_file = ["centers.out", "grompp.mdp", "plumed.res.dat", "topol.top", "conf.gro"] + enhc_file = ["cls.sel.out", "cluster_threshold.dat", "num_of_cluster.dat", "sel.out"] + for ii in sel_dir: + os.chdir(ii) + for rf in res_file: + self.assertTrue(os.path.exists(rf)) + os.chdir("..") + os.chdir(self.cwd) + os.chdir(self.test_dir_0 + "/iter.000000/00.enhcMD/000") + for ef in enhc_file: + self.assertTrue(os.path.exists(ef)) + os.chdir(self.cwd) + + def test_make_res_iter1(self): + make_res(1, self.json, self.cv_file, self.mol_path, "test_case/case_make_res/test_iter1") + os.chdir(self.test_dir_1) + self.assertTrue(os.path.exists("cluster_threshold.dat")) + os.chdir("iter.000001/01.resMD") + sel_dir = glob.glob("000.*") + for ii in sel_dir: + os.chdir(ii) + self.assertTrue(os.path.exists("centers.out")) + self.assertTrue(os.path.exists("grompp.mdp")) + self.assertTrue(os.path.exists("plumed.res.dat")) + self.assertTrue(os.path.exists("topol.top")) + self.assertTrue(os.path.exists("conf.gro")) + os.chdir("..") + os.chdir(self.cwd) + pass + + @classmethod + def tearDownClass(cls): + if os.path.exists("test_case/case_make_res"): + shutil.rmtree("test_case/case_make_res") + + +if __name__ == "__main__": + unittest.main() \ No newline at end of file diff --git a/tests/test_make_train.py b/tests/test_make_train.py new file mode 100644 index 00000000..c438bcc2 --- /dev/null +++ b/tests/test_make_train.py @@ -0,0 +1,82 @@ +from context import rid +import unittest, shutil, os +from rid.train import make_train + +def create_file(file_path, content=None): + fp = open(file_path, 'w') + if content is not None: + fp.write(str(content)) + fp.close() + +def create_path(fpath): + if not os.path.exists(fpath): + os.makedirs(fpath) + +class TestMakeTrain(unittest.TestCase): + @classmethod + def setUpClass(cls): + if os.path.exists("tmp_make_train"): + shutil.rmtree("tmp_make_train") + for ii in range(2): + os.makedirs("tmp_make_train/iter.{:06d}/02.train".format(ii)) + os.makedirs("tmp_make_train/iter.{:06d}/01.resMD".format(ii)) + create_file("tmp_make_train/iter.{:06d}/01.resMD/data.raw".format(ii), content = ii) + + def setUp(self): + self.json = "benchmark_json/rid.json" + self.base_dir = "tmp_make_train" + self.cwd = os.getcwd() + self.ckfile = ["checkpoint", "model.ckpt.data-00000-of-00001", "model.ckpt.index", "model.ckpt.meta"] + + def test_make_train_iter0(self): + make_train(0, self.json, self.base_dir) + work_path = self.base_dir + "/iter.000000/02.train" + os.chdir(work_path) + data_file = ["data.new.raw", "data.old.raw", "data.raw"] + self.assertTrue(all([os.path.exists("data/" + ff) for ff in data_file])) + fc = open("data/data.raw", 'r') + ret = fc.read() + fc.close() + self.assertTrue(ret == '0') + for ii in range(4): + self.assertTrue(os.path.exists("{:03d}".format(ii))) + os.chdir("{:03d}".format(ii)) + self.assertTrue(all([os.path.exists("data/" + ff) for ff in data_file])) + os.chdir("..") + os.chdir(self.cwd) + print("\ncurrent path\n", os.getcwd()) + + def test_make_train_iter1(self): + create_path("tmp_make_train/iter.000000/02.train/data") + if not os.path.exists("tmp_make_train/iter.000000/02.train/data/data.raw"): + create_file("tmp_make_train/iter.000000/02.train/data/data.raw", content="9") + + for ii in range(4): + create_path("tmp_make_train/iter.000000/02.train/{:03d}/".format(ii)) + for ff in self.ckfile: + create_file("tmp_make_train/iter.000000/02.train/{:03d}/{}".format(ii, ff)) + make_train(1, self.json, self.base_dir) + work_path = self.base_dir + "/iter.000001/02.train" + os.chdir(work_path) + data_file = ["data.new.raw", "data.old.raw", "data.raw"] + self.assertTrue(all([os.path.exists("data/" + ff) for ff in data_file])) + fc = open("data/data.raw", 'r') + ret = fc.read() + fc.close() + self.assertTrue(ret == '01') + for ii in range(4): + self.assertTrue(os.path.exists("{:03d}".format(ii))) + os.chdir("{:03d}".format(ii)) + self.assertTrue(all([os.path.exists("data/" + ff) for ff in data_file])) + self.assertTrue(all([os.path.exists(ff) for ff in self.ckfile])) + os.chdir("..") + os.chdir(self.cwd) + + @classmethod + def tearDownClass(cls): + if os.path.exists("tmp_make_train"): + shutil.rmtree("tmp_make_train") + + +if __name__ == "__main__": + unittest.main() \ No newline at end of file diff --git a/tests/test_post_enhc.py b/tests/test_post_enhc.py new file mode 100644 index 00000000..4fffa8a4 --- /dev/null +++ b/tests/test_post_enhc.py @@ -0,0 +1,66 @@ +from context import rid +import unittest, mock, os, shutil +from rid.enhcMD import post_enhc +import numpy as np + +pesudo_content = """#! SET min_dih-128-00 -pi +#! SET max_dih-128-00 pi + 0.000000 -3.003329 + 6.000000 3.041876 +""" + +def create_file(file_path, content=None): + fp = open(file_path, 'w') + if content is not None: + fp.write(str(content)) + fp.close() + +class TestRunEnhc(unittest.TestCase): + @classmethod + def setUpClass(cls): + cwd = os.getcwd() + if os.path.exists("tmp_post_enhc"): + shutil.rmtree("tmp_post_enhc") + os.makedirs("tmp_post_enhc/iter.000000/00.enhcMD") + os.chdir("tmp_post_enhc/iter.000000/00.enhcMD") + for jj in range(2): + os.mkdir("{:03d}".format(jj)) + create_file("{:03d}/plm.out".format(jj), content=pesudo_content) + os.chdir(cwd) + + def setUp(self): + self.json_file = "benchmark_json/rid.json" + self.base_dir = os.path.abspath("tmp_post_enhc") + self.machine = "benchmark_json/machine.json" + pass + + @mock.patch("rid.enhcMD.Submission") + @mock.patch("rid.enhcMD.Task") + def test_post_enhc_iter0(self, mock_task, mock_submission): + post_enhc(0, self.json_file, self.machine, self.base_dir) + for ii in range(2): + args_1 = { + 'command': "echo 0 | gmx trjconv -sep -f traj.trr -o confs/conf.gro -vel 1> gmx_split.log 2> gmx_split.log", + 'task_work_path': "{:03d}".format(ii), + 'outlog': 'gmx_split.log', + 'errlog': 'gmx_split.log' + } + for key in args_1.keys(): + self.assertEqual(set(mock_task.call_args_list[ii][1][key].split()), set(args_1[key].split())) + self.assertTrue(os.path.exists("tmp_post_enhc/iter.000000/00.enhcMD/{:03d}/angle.rad.out".format(ii))) + result = np.loadtxt("tmp_post_enhc/iter.000000/00.enhcMD/{:03d}/angle.rad.out".format(ii)) + benchmark = np.array([-3.003329, 3.041876]) + for idx in range(len(benchmark)): + self.assertEqual(result[idx], benchmark[idx]) + self.assertEqual(mock_task.call_count, 2) + self.assertEqual(mock_submission.call_count, 1) + self.assertEqual(len(mock_submission.mock_calls), 2) + + @classmethod + def tearDownClass(cls): + if os.path.exists("tmp_post_enhc"): + shutil.rmtree("tmp_post_enhc") + + +if __name__ == "__main__": + unittest.main() \ No newline at end of file diff --git a/tests/test_post_res.py b/tests/test_post_res.py new file mode 100644 index 00000000..b8bfac8b --- /dev/null +++ b/tests/test_post_res.py @@ -0,0 +1,71 @@ +from context import rid +import unittest, mock, os, shutil +from rid.resMD import post_res +import numpy as np + + +def create_file(file_path, content=None): + fp = open(file_path, 'w') + if content is not None: + fp.write(str(content)) + fp.close() + +class TestPostRes(unittest.TestCase): + @classmethod + def setUpClass(cls): + cwd = os.getcwd() + if os.path.exists("tmp_post_res"): + shutil.rmtree("tmp_post_res") + os.makedirs("tmp_post_res/iter.000000/01.resMD") + os.makedirs("tmp_post_res/iter.000001/01.resMD") + + def setUp(self): + self.json_file = "benchmark_json/rid.json" + self.base_dir = os.path.abspath("tmp_post_res") + self.cv_file = "benchmark_json/cv_post_res.json" + self.machine = "benchmark_json/machine.json" + self.cwd = os.getcwd() + pass + + @mock.patch("rid.resMD.cal_cv_dim", return_value=[2,0]) + @mock.patch("rid.resMD.Submission") + @mock.patch("rid.resMD.Task") + def test_post_res_iter0(self, mock_task, mock_submission, mock_cv): + for ii in range(2): + os.mkdir("tmp_post_res/iter.000000/01.resMD/{:03d}".format(ii)) + create_file("tmp_post_res/iter.000000/01.resMD/{:03d}/centers.out".format(ii), content="2.946328 -1.677528") + create_file("tmp_post_res/iter.000000/01.resMD/{:03d}/force.out".format(ii), content="-7.6350055432e+00 -5.7704534368e+00") + + post_res(0, self.json_file, self.machine, self.cv_file, base_dir=self.base_dir) + for ii in range(2): + args_1 = { + 'command': "python3 /home/dongdong/wyz/rid-kit/rid/lib/cmpf.py -c 2", + 'task_work_path': "{:03d}".format(ii), + 'outlog': 'cmpf.log', + 'errlog': 'cmpf.log' + } + for key in args_1.keys(): + self.assertEqual(set(mock_task.call_args_list[ii][1][key].split()), set(args_1[key].split())) + self.assertTrue(os.path.exists("tmp_post_res/iter.000000/01.resMD/data.raw")) + self.assertEqual(mock_task.call_count, 2) + self.assertEqual(mock_submission.call_count, 1) + self.assertEqual(len(mock_submission.mock_calls), 2) + + @mock.patch("rid.resMD.cal_cv_dim") + @mock.patch("rid.resMD.Submission") + @mock.patch("rid.resMD.Task") + def test_post_res_iter1(self, mock_task, mock_submission, mock_cv): + post_res(1, self.json_file, self.machine, self.cv_file, base_dir=self.base_dir) + self.assertTrue(os.path.exists("tmp_post_res/iter.000001/01.resMD/data.raw")) + mock_task.assert_not_called() + mock_submission.assert_not_called() + mock_cv.assert_not_called() + + @classmethod + def tearDownClass(cls): + if os.path.exists("tmp_post_res"): + shutil.rmtree("tmp_post_res") + + +if __name__ == "__main__": + unittest.main() \ No newline at end of file diff --git a/tests/test_run_enhc.py b/tests/test_run_enhc.py new file mode 100644 index 00000000..e28a546a --- /dev/null +++ b/tests/test_run_enhc.py @@ -0,0 +1,88 @@ +from context import rid +import unittest, mock, os, shutil +from rid.enhcMD import run_enhc + + +class TestRunEnhc(unittest.TestCase): + @classmethod + def setUpClass(cls): + if os.path.exists("test_case/case_run_enhc"): + shutil.rmtree("test_case/case_run_enhc") + os.mkdir("test_case/case_run_enhc") + os.chdir("test_case/case_run_enhc") + for ii in range(2): + os.mkdir("iter.{:06d}".format(ii)) + os.mkdir("iter.{:06d}/00.enhcMD".format(ii)) + for jj in range(2): + os.mkdir("iter.{:06d}/00.enhcMD/{:03d}".format(ii, jj)) + if ii > 0: + open("iter.{:06d}/00.enhcMD/{:03d}/graph.pb".format(ii, jj), 'w').close() + os.chdir("../..") + + + def setUp(self): + self.json_file = "benchmark_json/rid.json" + self.machine_json = "benchmark_json/machine.json" + self.base_dir = os.path.abspath("test_case/case_run_enhc") + pass + + @mock.patch("rid.enhcMD.Submission") + @mock.patch("rid.enhcMD.Task") + def test_run_enhc_iter0(self, mock_task, mock_submission): + run_enhc(0, self.json_file,self.machine_json, self.base_dir) + self.assertEqual(mock_task.call_count, 4) + for ii in range(2): + args_1 = { + 'command': "gmx grompp -maxwarn 1 1> gmx_grompp.log 2> gmx_grompp.log", + 'task_work_path': "{:03d}".format(ii), + 'outlog': 'gmx_grompp.log', + 'errlog': 'gmx_grompp.log' + } + for key in args_1.keys(): + self.assertEqual(set(mock_task.call_args_list[ii][1][key].split()), set(args_1[key].split())) + for ii in range(2): + args_2 = { + 'command': "gmx mdrun -ntmpi 1 -nt 8 -plumed plumed.bf.dat 1> gmx_mdrun.log 2> gmx_mdrun.log", + 'task_work_path': "{:03d}".format(ii), + 'outlog': 'gmx_mdrun.log', + 'errlog': 'gmx_mdrun.log' + } + for key in args_1.keys(): + self.assertEqual(set(mock_task.call_args_list[ii+2][1][key].split()), set(args_2[key].split())) + self.assertEqual(mock_submission.call_count, 2) + self.assertEqual(len(mock_submission.mock_calls), 4) + + @mock.patch("rid.enhcMD.Submission") + @mock.patch("rid.enhcMD.Task") + def test_run_enhc_iter1(self, mock_task, mock_submission): + run_enhc(1, self.json_file,self.machine_json, self.base_dir) + self.assertEqual(mock_task.call_count, 4) + for ii in range(2): + args_1 = { + 'command': "gmx grompp -maxwarn 1 1> gmx_grompp.log 2> gmx_grompp.log", + 'task_work_path': "{:03d}".format(ii), + 'outlog': 'gmx_grompp.log', + 'errlog': 'gmx_grompp.log' + } + for key in args_1.keys(): + self.assertEqual(set(mock_task.call_args_list[ii][1][key].split()), set(args_1[key].split())) + for ii in range(2): + args_2 = { + 'command': "gmx mdrun -ntmpi 1 -nt 8 -plumed plumed.dat 1> gmx_mdrun.log 2> gmx_mdrun.log", + 'task_work_path': "{:03d}".format(ii), + 'outlog': 'gmx_mdrun.log', + 'errlog': 'gmx_mdrun.log' + } + for key in args_1.keys(): + self.assertEqual(set(mock_task.call_args_list[ii+2][1][key].split()), set(args_2[key].split())) + self.assertEqual(mock_submission.call_count, 2) + self.assertEqual(len(mock_submission.mock_calls), 4) + + @classmethod + def tearDownClass(cls): + if os.path.exists("test_case/case_run_enhc"): + shutil.rmtree("test_case/case_run_enhc") + + +if __name__ == "__main__": + unittest.main() \ No newline at end of file diff --git a/tests/test_run_res.py b/tests/test_run_res.py new file mode 100644 index 00000000..df560908 --- /dev/null +++ b/tests/test_run_res.py @@ -0,0 +1,60 @@ +from context import rid +import unittest, mock, os, shutil +from rid.resMD import run_res + +class TestRunRes(unittest.TestCase): + @classmethod + def setUpClass(cls): + if os.path.exists("test_case/case_run_res"): + shutil.rmtree("test_case/case_run_res") + os.mkdir("test_case/case_run_res") + os.chdir("test_case/case_run_res") + iter_idx = 1 + os.mkdir("iter.{:06d}".format(iter_idx)) + os.mkdir("iter.{:06d}/01.resMD".format(iter_idx)) + for jj in range(2): + os.mkdir("iter.{:06d}/01.resMD/{:03d}".format(iter_idx, jj)) + os.chdir("../..") + + + def setUp(self): + self.json_file = "benchmark_json/rid.json" + self.base_dir = os.path.abspath("test_case/case_run_res") + self.machine_json = "benchmark_json/machine.json" + pass + + @mock.patch("rid.resMD.Submission") + @mock.patch("rid.resMD.Task") + def test_run_res_iter0(self, mock_task, mock_submission): + run_res(1, self.json_file,self.machine_json, self.base_dir) + # print(input("123456")) + for ii in range(2): + args_1 = { + 'command': "gmx grompp -maxwarn 1 1> gmx_grompp.log 2> gmx_grompp.log", + 'task_work_path': "{:03d}".format(ii), + 'outlog': 'gmx_grompp.log', + 'errlog': 'gmx_grompp.log' + } + for key in args_1.keys(): + self.assertEqual(set(mock_task.call_args_list[ii][1][key].split()), set(args_1[key].split())) + for ii in range(2): + args_2 = { + 'command': "gmx mdrun -ntmpi 1 -nt 8 -plumed plumed.res.dat 1> gmx_mdrun.log 2> gmx_mdrun.log", + 'task_work_path': "{:03d}".format(ii), + 'outlog': 'gmx_mdrun.log', + 'errlog': 'gmx_mdrun.log' + } + for key in args_1.keys(): + self.assertEqual(set(mock_task.call_args_list[ii+2][1][key].split()), set(args_2[key].split())) + self.assertEqual(mock_task.call_count, 4) + self.assertEqual(mock_submission.call_count, 2) + self.assertEqual(len(mock_submission.mock_calls), 4) + + @classmethod + def tearDownClass(cls): + if os.path.exists("test_case/case_run_res"): + shutil.rmtree("test_case/case_run_res") + + +if __name__ == "__main__": + unittest.main() \ No newline at end of file diff --git a/tests/test_run_train.py b/tests/test_run_train.py new file mode 100644 index 00000000..68920b9b --- /dev/null +++ b/tests/test_run_train.py @@ -0,0 +1,94 @@ +from context import rid +import unittest, mock, os, shutil, glob +from rid.train import run_train +from rid.lib.nn import NN_PATH + + +def create_file(file_path, content=None): + fp = open(file_path, 'w') + if content is not None: + fp.write(str(content)) + fp.close() + +def create_path(fpath): + if not os.path.exists(fpath): + os.makedirs(fpath) + +class TestRunTrain(unittest.TestCase): + @classmethod + def setUpClass(cls): + if os.path.exists("tmp_run_train"): + shutil.rmtree("tmp_run_train") + for ii in range(2): + os.makedirs("tmp_run_train/iter.{:06d}/02.train/data".format(ii)) + create_file("tmp_run_train/iter.{:06d}/02.train/data/data.raw".format(ii), content = ii) + for jj in range(2): + os.makedirs("tmp_run_train/iter.{:06d}/02.train/{:03d}".format(ii, jj)) + + def setUp(self): + self.json_file = "benchmark_json/rid_test_train.json" + self.base_dir = os.path.abspath("tmp_run_train") + self.machine_json = "benchmark_json/machine.json" + self.cv_file = "benchmark_json/cv.json" + if len(glob.glob("tmp_run_train/iter.000000/02.train/[0-9]*[0-9]/graph.pb")) < 2: + create_file("tmp_run_train/iter.000000/02.train/000/graph.pb") + create_file("tmp_run_train/iter.000000/02.train/001/graph.pb") + + + @mock.patch("rid.train.cal_cv_dim", return_value=[10, 10]) + @mock.patch("rid.train.Submission") + @mock.patch("rid.train.Task") + def test_run_train_raw(self, mock_task, mock_submission, mock_cv): + graph_file = glob.glob("tmp_run_train/iter.000000/02.train/*.pb") + if len(graph_file) > 0: + for ff in graph_file: + os.remove(ff) + create_file("tmp_run_train/iter.000000/02.train/data/data.new.raw", content = 0) + run_train(0, self.json_file, self.machine_json, self.cv_file, self.base_dir) + self.assertEqual(mock_task.call_count, 4) + for ii in range(2): + args_1 = { + 'command': "python3 {}/train.py -t 8 --resnet -n 10 11 12 13 -c 10 10 -b 128 -e 2000 -l 0.0008 --decay-steps 120 --decay-rate 0.96 1> train.log 2> train.log".format(NN_PATH), + 'task_work_path': "{:03d}".format(ii), + 'outlog': 'train.log', + 'errlog': 'train.log' + } + for key in args_1.keys(): + self.assertEqual(set(mock_task.call_args_list[ii][1][key].split()), set(args_1[key].split())) + for ii in range(2): + args_2 = { + 'command': "python3 {}/freeze.py -o graph.pb 1> freeze.log 2> freeze.log".format(NN_PATH), + 'task_work_path': "{:03d}".format(ii), + 'outlog': 'freeze.log', + 'errlog': 'freeze.log' + } + for key in args_1.keys(): + self.assertEqual(set(mock_task.call_args_list[ii+2][1][key].split()), set(args_2[key].split())) + self.assertEqual(mock_submission.call_count, 2) + self.assertEqual(len(mock_submission.mock_calls), 4) + graph_file = glob.glob("tmp_run_train/iter.000000/02.train/*.pb") + self.assertEqual(len(graph_file), 2) + + @mock.patch("rid.train.cal_cv_dim") + @mock.patch("rid.train.Submission") + @mock.patch("rid.train.Task") + def test_run_train_new(self, mock_task, mock_submission, mock_cv): + if len(glob.glob("tmp_run_train/iter.000000/02.train/*.pb")) < 2: + create_file("tmp_run_train/iter.000000/02.train/graph.000.pb") + create_file("tmp_run_train/iter.000000/02.train/graph.001.pb") + create_file("tmp_run_train/iter.000001/02.train/data/data.new.raw", content=None) + run_train(1, self.json_file, self.machine_json, self.cv_file, self.base_dir) + mock_task.assert_not_called() + mock_submission.assert_not_called() + mock_cv.assert_not_called() + graph_file = glob.glob("tmp_run_train/iter.000001/02.train/*.pb") + self.assertEqual(len(graph_file), 2) + + @classmethod + def tearDownClass(cls): + if os.path.exists("tmp_run_train"): + shutil.rmtree("tmp_run_train") + + +if __name__ == "__main__": + unittest.main() \ No newline at end of file From 86d1d1881f8ad5f89aa27c3b85c019fd514ffab3 Mon Sep 17 00:00:00 2001 From: Dead-fisher <1800011721@pku.edu.cn> Date: Thu, 27 May 2021 00:56:42 +0800 Subject: [PATCH 24/93] add unittest --- .gitignore | 8 +- rid/__init__.py | 1 + rid/gen_rid.py | 2 +- tests/benchmark_case/000/angle.rad.out | 4 + .../000/benchmark.sel.angle.out | 1 + tests/benchmark_case/000/benchmark.sel.out | 1 + tests/benchmark_case/000/graph.000.pb | Bin 0 -> 506772 bytes tests/benchmark_case/000/graph.001.pb | Bin 0 -> 506772 bytes tests/benchmark_json/cv.json | 18 + tests/benchmark_json/cv_make_res.json | 15 + tests/benchmark_json/cv_post_res.json | 15 + tests/benchmark_json/machine.json | 89 ++ tests/benchmark_json/rid.json | 68 + tests/benchmark_json/rid_make_res.json | 32 + tests/benchmark_json/rid_not_enough.json | 7 + tests/benchmark_json/rid_test_train.json | 42 + tests/benchmark_mol/conf0.gro | 1174 +++++++++++++++++ tests/benchmark_mol/conf1.gro | 1174 +++++++++++++++++ tests/benchmark_mol/conf2.gro | 1174 +++++++++++++++++ tests/benchmark_mol/conf3.gro | 1174 +++++++++++++++++ tests/benchmark_mol/grompp.mdp | 171 +++ tests/benchmark_mol/topol.top | 238 ++++ tests/context.py | 3 + tests/test_cal_cv.py | 25 + tests/test_case/case_utils/machine.json | 52 + tests/test_case/case_utils/record.txt | 2 + tests/test_case/case_utils/rid_foo.txt | 1 + tests/test_case/case_utils/rid_foo2.txt | 0 .../case_utils/sub_dir/test_file.txt | 0 .../case_utils/sub_dir/test_file_2.txt | 0 .../case_utils/sub_dir_2/test_file.txt | 1 + tests/test_gen_rid.py | 47 + tests/test_lib_gen.py | 41 + tests/test_lib_machine.py | 33 + tests/test_lib_make.py | 138 ++ tests/test_lib_std.py | 68 + tests/test_lib_utils.py | 116 ++ tests/test_make_enhc.py | 114 ++ tests/test_make_res.py | 86 ++ tests/test_make_train.py | 82 ++ tests/test_post_enhc.py | 66 + tests/test_post_res.py | 71 + tests/test_run_enhc.py | 88 ++ tests/test_run_res.py | 60 + tests/test_run_train.py | 94 ++ 45 files changed, 6592 insertions(+), 4 deletions(-) create mode 100644 tests/benchmark_case/000/angle.rad.out create mode 100644 tests/benchmark_case/000/benchmark.sel.angle.out create mode 100644 tests/benchmark_case/000/benchmark.sel.out create mode 100644 tests/benchmark_case/000/graph.000.pb create mode 100644 tests/benchmark_case/000/graph.001.pb create mode 100644 tests/benchmark_json/cv.json create mode 100644 tests/benchmark_json/cv_make_res.json create mode 100644 tests/benchmark_json/cv_post_res.json create mode 100644 tests/benchmark_json/machine.json create mode 100644 tests/benchmark_json/rid.json create mode 100644 tests/benchmark_json/rid_make_res.json create mode 100644 tests/benchmark_json/rid_not_enough.json create mode 100644 tests/benchmark_json/rid_test_train.json create mode 100644 tests/benchmark_mol/conf0.gro create mode 100644 tests/benchmark_mol/conf1.gro create mode 100644 tests/benchmark_mol/conf2.gro create mode 100644 tests/benchmark_mol/conf3.gro create mode 100644 tests/benchmark_mol/grompp.mdp create mode 100644 tests/benchmark_mol/topol.top create mode 100644 tests/context.py create mode 100644 tests/test_cal_cv.py create mode 100644 tests/test_case/case_utils/machine.json create mode 100644 tests/test_case/case_utils/record.txt create mode 100644 tests/test_case/case_utils/rid_foo.txt create mode 100644 tests/test_case/case_utils/rid_foo2.txt create mode 100644 tests/test_case/case_utils/sub_dir/test_file.txt create mode 100644 tests/test_case/case_utils/sub_dir/test_file_2.txt create mode 100644 tests/test_case/case_utils/sub_dir_2/test_file.txt create mode 100644 tests/test_gen_rid.py create mode 100644 tests/test_lib_gen.py create mode 100644 tests/test_lib_machine.py create mode 100644 tests/test_lib_make.py create mode 100644 tests/test_lib_std.py create mode 100644 tests/test_lib_utils.py create mode 100644 tests/test_make_enhc.py create mode 100644 tests/test_make_res.py create mode 100644 tests/test_make_train.py create mode 100644 tests/test_post_enhc.py create mode 100644 tests/test_post_res.py create mode 100644 tests/test_run_enhc.py create mode 100644 tests/test_run_res.py create mode 100644 tests/test_run_train.py diff --git a/.gitignore b/.gitignore index ef2b211c..9e5d3133 100644 --- a/.gitignore +++ b/.gitignore @@ -1,8 +1,7 @@ __pycache__ *.pyc .nfs* -ridkit.egg-info -tests/__pycache__ +rid.egg-info *.egg dist build @@ -15,5 +14,8 @@ examples/test* examples/*.slurm examples/context.py examples/dpdisp.log -tests +example_for_plumed +tests/dpdisp.log +tests/scrip_tt.py +tests/__pycache__ rid.egg-info diff --git a/rid/__init__.py b/rid/__init__.py index a92f1f35..19c879ce 100644 --- a/rid/__init__.py +++ b/rid/__init__.py @@ -2,3 +2,4 @@ ROOT_PATH=__path__[0] NAME = "ridkit" sys.path.append(ROOT_PATH) +from rid.gen_rid import gen_rid \ No newline at end of file diff --git a/rid/gen_rid.py b/rid/gen_rid.py index 10db5deb..c90ec92a 100644 --- a/rid/gen_rid.py +++ b/rid/gen_rid.py @@ -1,5 +1,5 @@ import os, glob, json -from ridkit.lib.utils import create_path +from rid.lib.utils import create_path def gen_rid (out_dir, mol_dir, rid_json) : mol_dir = os.path.abspath(mol_dir) + "/" diff --git a/tests/benchmark_case/000/angle.rad.out b/tests/benchmark_case/000/angle.rad.out new file mode 100644 index 00000000..c96517a9 --- /dev/null +++ b/tests/benchmark_case/000/angle.rad.out @@ -0,0 +1,4 @@ +-2.429137 2.552929 +-2.503469 2.463779 +-2.429547 2.465544 +-2.397668 2.357936 diff --git a/tests/benchmark_case/000/benchmark.sel.angle.out b/tests/benchmark_case/000/benchmark.sel.angle.out new file mode 100644 index 00000000..3d9e5baf --- /dev/null +++ b/tests/benchmark_case/000/benchmark.sel.angle.out @@ -0,0 +1 @@ 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