From fad0c77e04853368524d8b98d37ee2cb3101a8e1 Mon Sep 17 00:00:00 2001
From: GuiMacielPereira <gui.maciel-pereira@stfc.ac.uk>
Date: Mon, 16 Sep 2024 16:37:35 +0100
Subject: [PATCH] Fix analysis fitting
The fittnig routine was failing due to the naming conventions having
changed. Updated routine so that it finds the correct ncp workspaces.
Updated the system tests.
---
src/mvesuvio/analysis_fitting.py | 28 +++++++++++++++------
src/mvesuvio/analysis_routines.py | 2 +-
src/mvesuvio/run_routine.py | 6 ++---
tests/system/analysis/test_yspace_fit.py | 4 +--
tests/system/analysis/test_yspace_fit_GC.py | 4 +--
5 files changed, 28 insertions(+), 16 deletions(-)
diff --git a/src/mvesuvio/analysis_fitting.py b/src/mvesuvio/analysis_fitting.py
index c8ea26e1..17a6c954 100644
--- a/src/mvesuvio/analysis_fitting.py
+++ b/src/mvesuvio/analysis_fitting.py
@@ -13,6 +13,13 @@
def fitInYSpaceProcedure(yFitIC, IC, wsTOF):
+
+ try:
+ wsTOF = mtd[wsTOF]
+ except KeyError:
+ print(f"Workspace to fit {wsTOF} not found.")
+ return
+
ncpForEachMass = extractNCPFromWorkspaces(wsTOF, IC)
wsResSum, wsRes = calculateMantidResolutionFirstMass(IC, yFitIC, wsTOF)
@@ -42,14 +49,19 @@ def fitInYSpaceProcedure(yFitIC, IC, wsTOF):
def extractNCPFromWorkspaces(wsFinal, ic):
"""Extra function to extract ncps from loaded ws in mantid."""
- ncpForEachMass = mtd[wsFinal.name() + "_TOF_Fitted_Profile_0"].extractY()[
- np.newaxis, :, :
- ]
- for i in range(1, ic.noOfMasses):
- ncpToAppend = mtd[wsFinal.name() + "_TOF_Fitted_Profile_" + str(i)].extractY()[
- np.newaxis, :, :
- ]
- ncpForEachMass = np.append(ncpForEachMass, ncpToAppend, axis=0)
+ for ws_name in mtd.getObjectNames():
+ if ws_name.startswith(ic.name+'_'+str(ic.noOfMSIterations)) and ws_name.endswith('ncp'):
+
+ if 'total' in ws_name:
+ continue
+
+ print(ws_name)
+ ws = mtd[ws_name]
+ dataY = ws.extractY()[np.newaxis, :, :]
+ try:
+ ncpForEachMass = np.append(ncpForEachMass, dataY, axis=0)
+ except UnboundLocalError:
+ ncpForEachMass = dataY
# Ensure shape of ncp matches data
shape = ncpForEachMass.shape
diff --git a/src/mvesuvio/analysis_routines.py b/src/mvesuvio/analysis_routines.py
index 4bb74a8b..f8b5f55e 100644
--- a/src/mvesuvio/analysis_routines.py
+++ b/src/mvesuvio/analysis_routines.py
@@ -7,7 +7,7 @@
from mvesuvio.util.analysis_helpers import fix_profile_parameters, \
loadRawAndEmptyWsFromUserPath, cropAndMaskWorkspace, \
- NeutronComptonProfile, calculate_h_ratio, serialize_lambdas
+ NeutronComptonProfile, calculate_h_ratio
from mvesuvio.analysis_reduction import AnalysisRoutine
from tests.testhelpers.calibration.algorithms import create_algorithm
diff --git a/src/mvesuvio/run_routine.py b/src/mvesuvio/run_routine.py
index 29545374..9b4809b8 100644
--- a/src/mvesuvio/run_routine.py
+++ b/src/mvesuvio/run_routine.py
@@ -58,7 +58,7 @@ def runProcedure():
ICs = []
for mode, IC in zip(["BACKWARD", "FORWARD"], [bckwdIC, fwdIC]):
if (userCtr.fitInYSpace == mode) | (userCtr.fitInYSpace == "JOINT"):
- wsNames.append(buildFinalWSName(mode, IC))
+ wsNames.append(IC.name + '_' + str(IC.noOfMSIterations))
ICs.append(IC)
# Default workflow for procedure + fit in y space
@@ -69,7 +69,7 @@ def runProcedure():
wsInMtd
): # When wsName is empty list, loop doesn't run
for wsName, IC in zip(wsNames, ICs):
- resYFit = fitInYSpaceProcedure(yFitIC, IC, mtd[wsName])
+ resYFit = fitInYSpaceProcedure(yFitIC, IC, wsName)
return None, resYFit # To match return below.
checkUserClearWS(yes_to_all) # Check if user is OK with cleaning all workspaces
@@ -77,7 +77,7 @@ def runProcedure():
resYFit = None
for wsName, IC in zip(wsNames, ICs):
- resYFit = fitInYSpaceProcedure(yFitIC, IC, mtd[wsName])
+ resYFit = fitInYSpaceProcedure(yFitIC, IC, wsName)
return res, resYFit # Return results used only in tests
diff --git a/tests/system/analysis/test_yspace_fit.py b/tests/system/analysis/test_yspace_fit.py
index 2bbf9529..bd709433 100644
--- a/tests/system/analysis/test_yspace_fit.py
+++ b/tests/system/analysis/test_yspace_fit.py
@@ -72,13 +72,13 @@ def _load_workspaces(cls):
AnalysisDataService.clear()
wsFinal = Load(
str(cls._input_data_path / "wsFinal.nxs"),
- OutputWorkspace=scriptName + "_FORWARD_1",
+ OutputWorkspace=scriptName + "_fwd_1",
)
for i in range(len(fwdIC.masses)):
fileName = "wsFinal_ncp_" + str(i) + ".nxs"
Load(
str(cls._input_data_path / fileName),
- OutputWorkspace=wsFinal.name() + "_TOF_Fitted_Profile_" + str(i),
+ OutputWorkspace=wsFinal.name() + "_label" + str(i) +"_ncp",
)
@classmethod
diff --git a/tests/system/analysis/test_yspace_fit_GC.py b/tests/system/analysis/test_yspace_fit_GC.py
index 71a9178e..88d5d612 100644
--- a/tests/system/analysis/test_yspace_fit_GC.py
+++ b/tests/system/analysis/test_yspace_fit_GC.py
@@ -73,13 +73,13 @@ def _load_workspaces(cls):
AnalysisDataService.clear()
wsFinal = Load(
str(cls._input_data_path / "wsFinal.nxs"),
- OutputWorkspace=scriptName + "_FORWARD_1",
+ OutputWorkspace=scriptName + "_fwd_1",
)
for i in range(len(fwdIC.masses)):
fileName = "wsFinal_ncp_" + str(i) + ".nxs"
Load(
str(cls._input_data_path / fileName),
- OutputWorkspace=wsFinal.name() + "_TOF_Fitted_Profile_" + str(i),
+ OutputWorkspace=wsFinal.name() + "_label" + str(i) +"_ncp",
)
@classmethod