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ChangeLog-SVN.txt
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2009-11-17 18:40 vincefn
* [r1204] Fox/src/Fox.cpp: Add a 'check for updates' button in the
About dialog. Fox 1.9.0.1
2009-11-17 13:19 vincefn
* [r1203] Fox/ChangeLog: Update changelog for Fox 1.9.0
2009-11-17 13:02 vincefn
* [r1202] Fox/ChangeLog, Fox/src/Fox.cpp: Fox 1.9.0, revision 1202
2009-11-17 01:28 vincefn
* [r1201] ObjCryst/wxCryst/wxPowderPattern.cpp: Allow adding peaks
for indexing without requiring first an automatic peak search.
Use the step size as sigma.
2009-11-17 01:26 vincefn
* [r1200] ObjCryst/ObjCryst/Indexing.cpp: Make sure a minimum sigma
is used when adding a peak without a supplied sigma value.
2009-11-15 15:33 vincefn
* [r1199] ObjCryst/ObjCryst/Molecule.cpp: Fix individual atomic
parameters when the whole molecule is a rigid body. Also fix the
orientation parameter (quaternion) when the molecule's
orientation is fixed.
2009-11-12 21:47 vincefn
* [r1198] Fox/ChangeLog, Fox/src/Fox.cpp: Fox 1198
2009-11-12 21:37 vincefn
* [r1197] ObjCryst/ObjCryst/Molecule.cpp,
ObjCryst/ObjCryst/Molecule.h: Make sure the molecule quaternion
remains normalized - which is currently not ensured during a
least squares optimization
2009-11-12 17:57 vincefn
* [r1196] ObjCryst/ObjCryst/CIF.cpp: Recognize both
_pd_proc_2theta_range_XXX and _pd_meas_2theta_range_XXX to
specify parameters for fixed-step powder patterns in CIF files
2009-11-11 21:23 vincefn
* [r1195] Fox/ChangeLog, Fox/src/Fox.cpp: Fox 1195
2009-11-11 21:21 vincefn
* [r1194] ObjCryst/ObjCryst/Molecule.cpp,
ObjCryst/ObjCryst/Molecule.h, ObjCryst/wxCryst/wxMolecule.cpp:
Add a scale for the overall log(likelihood) of the Molecule. Make
sure the rotation-translation parameters of rigid groups are
reset and the atomic coordinates changed in consequence, whenever
the molecule is displayed or exported. Rigid groups are cannot
yet move in a MD move. Also added code to use tighter restraints,
but this is unactive in the code.
2009-11-11 21:14 vincefn
* [r1193] ObjCryst/wxCryst/wxGlobalOptimObj.cpp: Use
BeginOptimization() and EndOptimization()
2009-11-11 21:13 vincefn
* [r1192] ObjCryst/RefinableObj/GlobalOptimObj.cpp,
ObjCryst/RefinableObj/GlobalOptimObj.h: During LSQ runs, use the
variation of Chi2 as a criterion for the termination of the LSQ
cycles. Workaround the increase in temperature after an LSQ
refinement by not using the final cost of the LSQ refinement in
the Monte Carlo loop.
2009-11-11 21:10 vincefn
* [r1191] ObjCryst/wxCryst/wxPowderPattern.cpp: Avoid mutex
deadlock
2009-11-11 21:09 vincefn
* [r1190] ObjCryst/wxCryst/wxCrystal.cpp: Correct colour of unit
cell limits in 3D view
2009-11-11 21:08 vincefn
* [r1189] ObjCryst/RefinableObj/LSQNumObj.cpp,
ObjCryst/RefinableObj/LSQNumObj.h: Allow termination of a
refinement depending on the relative decrease of Chi2 between
successive cycles
2009-11-11 20:51 vincefn
* [r1188] ObjCryst/RefinableObj/RefinableObj.h: Update code
documentation.
2009-11-09 22:19 vincefn
* [r1187] ObjCryst/ObjCryst/Indexing.cpp,
ObjCryst/ObjCryst/Indexing.h: Avoid too many exceptions during
LSQ refinement of unit cells. Explicit use of overloaded sqrt().
2009-11-08 11:37 vincefn
* [r1186] ObjCryst/RefinableObj/RefinableObj.cpp: In
RefinableObj::RestoreParamSet, also restore fixed parameters - as
the fixed status does not guarantee that the value dos not change
- i.e. an atom coordinate may change if it is part of a rigid
group that is translated or rotated, although the individual atom
refinable paramaters are set as fixed (because of the rigid
group). This is harmless for parameters that actually did not
change (in the case the restored value is the same as the
previous one, even the clock is not triggered).
2009-11-08 11:32 vincefn
* [r1185] ObjCryst/wxCryst/wxCryst.cpp, ObjCryst/wxCryst/wxCryst.h,
ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxMolecule.cpp:
Add a wxMultiChoiceDialog_ListBox to use a wxListBox and more
easily select in a list of choices using shift- or control-click
2009-11-08 09:22 vincefn
* [r1184] ObjCryst/ObjCryst/Molecule.cpp,
ObjCryst/ObjCryst/Molecule.h: Add true rigid motion for rigid
groups, even during least squares optimization (experimental)
2009-11-07 21:06 vincefn
* [r1183] Fox/src/Fox.cpp, ObjCryst/wxCryst/wxCrystal.cpp,
ObjCryst/wxCryst/wxPowderPattern.cpp: Avoid mutex deadlock in
wxPowderPattern and wxCrystal. Fox version 1183, slight changes
for the index-test option
2009-11-07 12:50 vincefn
* [r1182] ObjCryst/ObjCryst/Crystal.cpp,
ObjCryst/ObjCryst/Molecule.cpp,
ObjCryst/ObjCryst/PowderPattern.cpp,
ObjCryst/ObjCryst/ScatteringCorr.cpp,
ObjCryst/ObjCryst/ScatteringData.cpp,
ObjCryst/ObjCryst/ZScatterer.cpp,
ObjCryst/RefinableObj/RefinableObj.cpp,
ObjCryst/RefinableObj/RefinableObj.h: Allow several depths of
optimization, for nested optimization (e.g. lsq inside a global
optimization)
2009-10-30 22:29 vincefn
* [r1181] Fox/ChangeLog, Fox/src/Fox.cpp,
ObjCryst/ObjCryst/Indexing.cpp, ObjCryst/ObjCryst/Indexing.h: Fox
1181: fix triclinic indexing
2009-10-02 19:31 vincefn
* [r1180] Fox/ChangeLog, Fox/src/Fox.cpp: Fox, revision 1180
2009-10-02 19:23 vincefn
* [r1179] ObjCryst/ObjCryst/Indexing.cpp: Adapt to the new LSQ
object interface
2009-09-26 18:21 vincefn
* [r1178] ObjCryst/ObjCryst/CIF.cpp, ObjCryst/ObjCryst/CIF.h: When
importing a crystal structure from a CIF file and no Hall symbol
is given, look at the symmetry_equiv_pos_as_xyz entries to check
that the spacegroup settings was correctly selected
2009-09-26 09:02 vincefn
* [r1177] ObjCryst/ObjCryst/CIF.cpp: When importing a crystal
structure from a CIF file, use the unambigous Hall symbol if
present, otherwise try the HM symbol or spg number
2009-09-25 20:30 vincefn
* [r1176] Fox/src/Fox.cpp: Enable auto-generation of a powder
pattern for neutron radiation
2009-09-24 14:53 vandal47
* [r1175] ObjCryst/ObjCryst/CIF.cpp: Fixing infinite loop in CIF
parsing when applied to certain non-cif file.
2009-09-23 03:16 vandal47
* [r1174] ObjCryst/ObjCryst/ScatteringPower.cpp,
ObjCryst/ObjCryst/ScatteringPower.h: Added accessors for the
anisotropic B-factors.
2009-09-22 20:28 vincefn
* [r1173] Fox/src/Fox.cpp, ObjCryst/ObjCryst/Molecule.cpp,
ObjCryst/RefinableObj/RefinableObj.cpp: Avoid parameters with the
same name, particularly for atoms coordinates in a molecule. Fox
1172.
2009-09-22 19:15 vandal47
* [r1172] ObjCryst/ObjCryst/Exception.cpp,
ObjCryst/ObjCryst/General.h: Exceptions are now optionally
silent. Nicety for pyobjcryst.
2009-09-22 18:05 vandal47
* [r1171] ObjCryst/CrystVector/CrystVector.cpp: Generalizing float*
to REAL*
2009-09-21 18:21 vincefn
* [r1170] Fox/ChangeLog: Changelog for Fox revision 1169
2009-09-21 18:16 vincefn
* [r1169] Fox/src/Fox.cpp: Fox revision 1169
2009-09-21 15:42 vincefn
* [r1168] ObjCryst/RefinableObj/RefinableObj.cpp: Avoid using
RefinableObj::FindPar(name) whenever possible, since it will
throw an exception when two parameters with the same name are
found.
2009-09-21 07:50 vincefn
* [r1167] ObjCryst/ObjCryst/ZScatterer.cpp: Make sure Fenske-Hall
z-matrix files can be read both if they are human written with at
least one space separation between all fields, and if they are
computer-generated with a strict formatting and missing
whitespace separation.
2009-07-03 03:02 vandal47
* [r1165] ObjCryst/ObjCryst/General.h,
ObjCryst/ObjCryst/Indexing.cpp, ObjCryst/ObjCryst/Indexing.h:
Check for prior definition for REAL in General.h. Changed some
floats to REAL so that REAL can be a float or a double.
2009-06-16 15:16 vandal47
* [r1164] ObjCryst/ObjCryst/Crystal.cpp: Fixed bug in
Crystal::Print that would cause a seg-fault when dummy atoms
existed within the ScatteringComponentList.
2009-06-12 13:54 vandal47
* [r1163] ObjCryst/ObjCryst/Crystal.cpp,
ObjCryst/ObjCryst/Crystal.h, ObjCryst/ObjCryst/Molecule.cpp,
ObjCryst/ObjCryst/Molecule.h,
ObjCryst/ObjCryst/ScatteringPowerSphere.cpp,
ObjCryst/RefinableObj/RefinableObj.cpp: Added RefinableObj copy
constructor implementation. Required by python bindings to avoid
undefined symbols. Added ScatteringPowerSphere copy constructor
for the same reason. Added backwards-compatible code to Crystal
so that there is an option to not delete the Scatterers and
ScatteringPowers in the destructor. This allows for python to
manage the memory for these sub-objects. Added
backwards-compatible code to Molecule for the option not to
delete Atoms, Bonds, BondAngles and BondDihedralAngles angles in
the Destructor. Added backwards-compatible code to Molecule for
the option not to delete Atoms, Bonds, BondAngles,
BondDihedralAngles and RigidUnits in their respective "Remove"
functions.
2009-05-28 21:17 vincefn
* [r1158] Fox/src/Fox.cpp, Fox/src/gnu.mak, ObjCryst/rules-gnu.mak:
Fix compilation for gcc 4.4
2009-05-25 19:38 vincefn
* [r1153] ObjCryst/ObjCryst/Crystal.cpp: Make sure thr dynamical
occupancy correction is correctly computed even if the number of
neighbors exceed the number of components multiplied by the
number of symmetry operations
2009-05-16 21:40 vincefn
* [r1151] ObjCryst/RefinableObj/RefinableObj.cpp: Correct debugging
messages
2009-05-16 21:25 vincefn
* [r1150] ObjCryst/RefinableObj/GlobalOptimObj.cpp: Copy parameters
during global optimization, to avoid changing parameter names or
other characteristics in the original objects
2009-05-16 19:55 vincefn
* [r1149] ObjCryst/RefinableObj/RefinableObj.cpp,
ObjCryst/RefinableObj/RefinableObj.h: Make sure there are no
duplicate parameter names
2009-05-13 20:18 vincefn
* [r1147] ObjCryst/rules-gnu.mak: Do not link boost in the include
directory, it will be copied during the cctbx install
2009-05-13 19:02 vincefn
* [r1146] Fox/gnu.mak: Remove static-libs content druing make clean
2009-04-22 21:17 vincefn
* [r1145] Fox/src/Fox.cpp, ObjCryst/ObjCryst/PowderPattern.cpp: Fix
occupancy calculation for fullprof export when more than 2
independent atoms are overlapping, and workaroung a vc++ express
2008 compilation bug.
2009-04-18 11:54 vincefn
* [r1144] Fox/ChangeLog: Update changelog
2009-04-18 09:59 vincefn
* [r1143] Fox/src/Fox.cpp,
ObjCryst/RefinableObj/GlobalOptimObj.cpp: Fox revision 1143 -
Larger initial Fox frame - save automatic LSQ refinement option
in xml file
2009-04-18 09:50 vincefn
* [r1142] Fox/src/Fox.cpp,
ObjCryst/RefinableObj/GlobalOptimObj.cpp: Fox revision 1142 -
Also report end-of-run information even if no terminating cost is
given
2009-04-18 09:42 vincefn
* [r1141] ObjCryst/wxCryst/wxGlobalOptimObj.cpp: Update list of
parameter sets when necessary
2009-04-18 09:40 vincefn
* [r1140] ObjCryst/RefinableObj/GlobalOptimObj.cpp: Also refine
preferred orientation fraction and amplitude during an LSQ run
2009-04-17 22:01 vincefn
* [r1139] ObjCryst/ObjCryst/PowderPattern.cpp: Make sure the
correct log(likelihood) normalization is used for integrated chi2
2009-04-17 20:32 vincefn
* [r1138] ObjCryst/ObjCryst/PowderPattern.cpp,
ObjCryst/ObjCryst/PowderPattern.h,
ObjCryst/ObjCryst/ScatteringData.cpp,
ObjCryst/ObjCryst/ScatteringData.h,
ObjCryst/RefinableObj/GlobalOptimObj.cpp,
ObjCryst/RefinableObj/LSQNumObj.cpp,
ObjCryst/RefinableObj/LSQNumObj.h,
ObjCryst/RefinableObj/RefinableObj.cpp,
ObjCryst/RefinableObj/RefinableObj.h,
ObjCryst/wxCryst/wxCryst.cpp, ObjCryst/wxCryst/wxCrystal.cpp,
ObjCryst/wxCryst/wxGlobalOptimObj.cpp,
ObjCryst/wxCryst/wxMultiGraph.cpp,
ObjCryst/wxCryst/wxPowderPattern.cpp,
ObjCryst/wxCryst/wxRefinableObj.cpp: Add SetApproximation()
function to refinableObj to allow not calling BeginOptimization
when just the approximations can be changed . Call event.Skip()
for UpdateUI events.
2009-04-17 18:19 vincefn
* [r1137] ObjCryst/ObjCryst/ScatteringCorr.cpp,
ObjCryst/ObjCryst/ScatteringData.cpp,
ObjCryst/ObjCryst/ScatteringData.h: Add parameter types for
preferred orientation
2009-04-17 09:25 vincefn
* [r1136] ObjCryst/wxCryst/wxGlobalOptimObj.cpp: Keep current
parameter set when solutions window is closed
2009-04-16 21:45 vincefn
* [r1135] Fox/src/Fox.cpp: Increase buffer size to avoid invalid
read.
2009-04-16 21:36 vincefn
* [r1134] ObjCryst/wxCryst/wxCrystal.cpp: Update tooltips
2009-04-16 21:33 vincefn
* [r1133] ObjCryst/wxCryst/wxCrystal.cpp: Update tooltips
2009-04-16 21:31 vincefn
* [r1132] ObjCryst/RefinableObj/GlobalOptimObj.cpp: Stay silent
when asked to...
2009-04-16 21:01 vincefn
* [r1131] ObjCryst/wxCryst/wxRefinableObj.cpp: Use WXCreate to
create the graphical interface for RefObjOpt
2009-04-16 13:45 vincefn
* [r1130] Fox/src/Fox.cpp, ObjCryst/wxCryst/wxGlobalOptimObj.cpp:
Fox revision 1130, correct total number of cycles for LSQ
2009-04-16 13:14 vincefn
* [r1129] ObjCryst/RefinableObj/GlobalOptimObj.cpp: Correctly
update costs during LSQ refinements, with the same approximations
used during monte-carlo trials; final display update is made
after EndOptimization()
2009-04-16 13:12 vincefn
* [r1128] ObjCryst/ObjCryst/PowderPattern.cpp: Make sure the
allowApproximation flag is correctly taken into account, and
increase a little the extent of the profiles when approximations
are used
2009-04-16 12:50 vincefn
* [r1127] ObjCryst/ObjCryst/ScatteringData.cpp: Make sure we
recompute structure factors when allowApproximation flag has
changed
2009-04-15 19:05 vincefn
* [r1126] ObjCryst/RefinableObj/GlobalOptimObj.cpp: Correctly lock
mutex
2009-04-14 21:28 vincefn
* [r1125] Fox/src/Fox.cpp: Back to beta version
2009-04-14 21:26 vincefn
* [r1124] ObjCryst/RefinableObj/GlobalOptimObj.cpp,
ObjCryst/RefinableObj/GlobalOptimObj.h,
ObjCryst/wxCryst/wxGlobalOptimObj.cpp,
ObjCryst/wxCryst/wxGlobalOptimObj.h: Enable least-squares
refinement, eithe manually, or automatic during/at the end of
global optimization runs.
2009-04-14 21:10 vincefn
* [r1123] ObjCryst/wxCryst/wxPowderPattern.cpp: Adapt to new LSQ
object interface
2009-04-14 21:09 vincefn
* [r1122] ObjCryst/RefinableObj/LSQNumObj.cpp,
ObjCryst/RefinableObj/LSQNumObj.h: Allow the use of different LSQ
functions for different objects, as well as adding several
objects to refine
2009-04-14 08:54 vincefn
* [r1121] ObjCryst/ObjCryst/PowderPattern.cpp: Enable two LSQ
functions for powder patterns - either using full or integrated
powder patterns
2009-04-12 09:42 vincefn
* [r1120] ObjCryst/ObjCryst/Molecule.cpp,
ObjCryst/ObjCryst/Molecule.h: Only re-init deformation modes if
necessary
2009-04-05 09:51 vincefn
* [r1119] Fox/src/Fox.cpp: do not print wx version number, for
nogui compilation
2009-04-04 15:18 vincefn
* [r1118] Fox/ChangeLog: Release 1.8.1.2 changelog
2009-04-04 14:14 vincefn
* [r1117] Fox/src/Fox.cpp: Release 1.8.1.2 - Add formatting control
for some fields
2009-04-04 14:13 vincefn
* [r1116] ObjCryst/wxCryst/wxCryst.cpp, ObjCryst/wxCryst/wxCryst.h,
ObjCryst/wxCryst/wxCrystal.cpp,
ObjCryst/wxCryst/wxGlobalOptimObj.cpp,
ObjCryst/wxCryst/wxPowderPattern.cpp,
ObjCryst/wxCryst/wxRefinableObj.cpp,
ObjCryst/wxCryst/wxRefinableObj.h: Add control format for long
and floating-point parameters
2009-03-31 18:34 vincefn
* [r1115] Fox/src/Fox.cpp: Release 1.8.1.1 - Fix auto-scroll on
child focus bug in wxwidgets 2.8.8 and above
2009-03-28 15:35 vincefn
* [r1114] Fox/ChangeLog: Release 1.8.1
2009-03-28 15:27 vincefn
* [r1113] Fox/src/Fox.cpp: Release 1.8.1
2009-03-28 15:18 vincefn
* [r1112] ObjCryst/ObjCryst/Molecule.cpp: Save the MD moves energy
and frequency parameters
2009-03-28 14:57 vincefn
* [r1111] ObjCryst/ObjCryst/PowderPattern.cpp: Make sure the
integrated Chi2 function is used when the corresponding option is
selected.
2009-03-18 23:36 vincefn
* [r1110] ObjCryst/wxCryst/wxCrystal.cpp: Correct OpenGL
initialization (again)
2009-03-18 23:16 vincefn
* [r1109] ObjCryst/wxCryst/wxCrystal.cpp: Correct depth buffer use
(did not work on OSX)
2009-03-16 23:01 vincefn
* [r1108] Fox/src/Fox.cpp, ObjCryst/ObjCryst/PowderPattern.cpp:
Correct import of GSAS raw format - Revision 1108
2009-03-15 21:08 vincefn
* [r1107] Fox/src/Fox.cpp: Revision 1107
2009-03-15 20:34 vincefn
* [r1106] ObjCryst/RefinableObj/GlobalOptimObj.cpp,
ObjCryst/wxCryst/wxGlobalOptimObj.cpp: Added try/catch to catch
errrors during optimizations, and (commented out) instructions to
perform LSQ optimizations at the end of each run
2009-03-15 14:47 vincefn
* [r1105] Fox/src/Fox.cpp: Faster buffered input of uncompressed
xml and cif files
2009-03-15 14:46 vincefn
* [r1104] ObjCryst/wxCryst/wxCrystal.cpp: Correct glaux.h->glu.h
for windows, return NULL in thread::OnEntry
2009-03-15 10:21 vincefn
* [r1103] ObjCryst/ObjCryst/Molecule.cpp: Const-correct iterator
2009-03-14 21:18 vincefn
* [r1102] Fox/src/Fox.cpp: Write filename on console when loading
file, correctly for unicode & ansi builds
2009-03-14 21:06 vincefn
* [r1101] ObjCryst/wxCryst/wxMolecule.cpp: Use LSQ for initial
optimization of the molecule conformation. Correct formatting for
the initial bond & angle values for new restraints.
2009-03-14 21:02 vincefn
* [r1100] ObjCryst/ObjCryst/Molecule.cpp,
ObjCryst/ObjCryst/Molecule.h: Add LSQ function to Molecule.
Correct MolBond::SetLengthSigma and MolBond::SetBondOrder
2009-03-14 21:00 vincefn
* [r1099] ObjCryst/RefinableObj/LSQNumObj.cpp,
ObjCryst/RefinableObj/LSQNumObj.h: Change LSQNumObj to be able to
work on obs/calc data from a hierarchy of objects rather than
just one.
2009-03-14 20:54 vincefn
* [r1098] ObjCryst/ObjCryst/CIF.cpp: Handle (sortof) the case when
the monitor is null for powder pattern data
2009-03-04 21:14 vincefn
* [r1097] ObjCryst/wxCryst/wxCrystal.cpp: Correct display limit
inputs, and povray file selection, for the unicode build
2009-02-21 10:13 vincefn
* [r1096] ObjCryst/wxCryst/wxGlobalOptimObj.cpp: Correct display of
names when browsing solutions, for the Unicode build
2009-02-19 22:50 vincefn
* [r1095] ObjCryst/ObjCryst/Molecule.cpp: Only try a MD move if
there are at least 4 atoms in the full MD atom group list.
2009-02-19 22:20 vincefn
* [r1094] ObjCryst/ObjCryst/Molecule.cpp,
ObjCryst/ObjCryst/Molecule.h, ObjCryst/wxCryst/wxCrystal.cpp,
ObjCryst/wxCryst/wxMolecule.cpp: Add the use of Molecular
Dynamics moves for an efficient change of conformation of
restrained parts of a molecule (such as large cycles)
2009-02-19 22:16 vincefn
* [r1093] Fox/src/Fox.cpp: Change to development version numbering.
Set tooltip delay to 0.5s
2009-02-19 13:36 vincefn
* [r1092] ObjCryst/wxCryst/wxCrystal.cpp,
ObjCryst/wxCryst/wxCrystal.h: Add a menu entry to test-run random
moves for a crystal structure during 30s
2009-02-08 19:40 vincefn
* [r1090] Fox/ChangeLog: Changelog for 1.8.0.3
2009-02-07 20:19 vincefn
* [r1089] ObjCryst/RefinableObj/RefinableObj.cpp: Make
RefinablePar::Init(...) set the type correctly. (from Chris
Farrow)
2009-02-06 20:02 vincefn
* [r1088] Fox/src/Fox.cpp: Fox 1.8.0.3 - open correctly xml and cif
files for unicode builds...
2009-02-06 00:26 vincefn
* [r1087] Fox/src/Fox.cpp: Fox 1.8.0.2 - make sure reflection and
peak labels are correctly diaplyed for an Unicode build.
2009-02-06 00:22 vincefn
* [r1086] ObjCryst/wxCryst/wxPowderPattern.cpp: Add FromAscii()
conversion for reflection/peak labels
2009-02-04 21:57 vincefn
* [r1085] Fox/src/Fox.cpp: Fox 1.8.0.1 - make sure the xml files
are written in ASCII even for unicode builds...
2009-02-04 21:51 vincefn
* [r1084] ObjCryst/ObjCryst/Molecule.cpp: Faster ring search
2009-01-26 22:55 vandal47
* [r1083] ObjCryst/ObjCryst/Crystal.cpp,
ObjCryst/ObjCryst/Crystal.h: Added the option for
Crystal::RemoveScatterer and Crystal::RemoveScatteringPower to
not delete the passed objects.
2009-01-25 22:25 vincefn
* [r1082] Fox/wiki2pdf.py: Replace the Development page by the
Changelog one for the pdf version
2009-01-24 13:37 vincefn
* [r1081] Fox/README: Update README
2009-01-24 13:24 vincefn
* [r1080] Fox/ChangeLog, Fox/src/Fox.cpp: Fox release 1.8.0
2009-01-24 12:30 vincefn
* [r1079] ObjCryst/wxCryst/wxPowderPattern.cpp: Update lsq
parameters value and status after profile fitting ; sort
spacegroup explorer results at the end.
2009-01-24 12:29 vincefn
* [r1078] ObjCryst/ObjCryst/ReflectionProfile.cpp: Comment out
Berar-Baldinozzi parameters declaration
2009-01-24 12:28 vincefn
* [r1077] ObjCryst/wxCryst/wxRefinableObj.cpp: Really call
WXFieldRefPar::UpdateUI() when asked to, only in the main thread
2009-01-19 21:24 vincefn
* [r1076] Fox/wiki2pdf.py: Add a python script to generate the pdf
manual from the wiki pages
2009-01-19 20:53 vincefn
* [r1075] ObjCryst/ObjCryst/Crystal.cpp: Replace spaces by ~ in
atom names during cif export
2009-01-12 19:48 vincefn
* [r1074] ObjCryst/RefinableObj/LSQNumObj.cpp: Handle the case
where namespace use is not activated for newmat
2009-01-12 19:46 vincefn
* [r1073] Fox/gnu.mak: Take into account shared=1 from the
Fox/gnu.mak file
2008-12-14 20:00 vincefn
* [r1072] ObjCryst/ObjCryst/PowderPattern.cpp,
ObjCryst/example/pbso4/neutron.cpp,
ObjCryst/example/pbso4/xray.cpp: Make sure a parent powder
pattern is set before importing background points, in the
examples. Handle the case when this is not the case in
PowderPatternBackground
2008-12-14 19:44 vincefn
* [r1071] ObjCryst/example/pbso4/gnu.mak: Fix compilation of
examples
2008-12-01 20:45 vincefn
* [r1070] ObjCryst/ObjCryst/General.h, ObjCryst/rules-gnu.mak: Fix
compiling with TAU profiling enabled
2008-11-30 21:23 vincefn
* [r1069] Fox/src/Fox.cpp, ObjCryst/wxCryst/wxPowderPattern.cpp:
Update Fox revision number. Change include order in
wxPowderPattern for compilation with visual c++
2008-11-30 16:13 vincefn
* [r1068] Fox/ChangeLog, ObjCryst/wxCryst/wxPowderPattern.cpp: Add
a "spacegroup explorer" feature to the profile fitting widget,
trying all spacegroups compatible with the unit cell, and
calculating the corresponding Rwp and GoP.
2008-11-30 16:10 vincefn
* [r1067] ObjCryst/ObjCryst/PowderPattern.cpp,
ObjCryst/ObjCryst/PowderPattern.h: Separate GetChi2() in
GetChi2(), GetIntegratedChi2() and GetChi2_Option() to be able to
access the full-profile Chi2 no matter what the integration
option says.
2008-11-30 16:08 vincefn
* [r1066] ObjCryst/ObjCryst/Crystal.h: Make Crystal::Init() public
2008-11-29 22:05 vincefn
* [r1065] ObjCryst/ObjCryst/PowderPattern.cpp: Update mFhklObsSq
when the number of reflections changed during extraction mode -
e.g. when spacegroup changed.
2008-11-23 19:32 vincefn
* [r1060] ObjCryst/rules-gnu.mak: Fix linking when newmat is
statically linked and yet available as a sharde library
2008-11-23 19:00 vincefn
* [r1059] Fox/src/Fox.cpp, ObjCryst/ObjCryst/ScatteringCorr.cpp,
ObjCryst/ObjCryst/ZScatterer.cpp,
ObjCryst/RefinableObj/Simplex.cpp: Add <cstdlib> include when
required
2008-11-23 13:29 vincefn
* [r1058] Fox/src/Fox.cpp: Correct handling of command-line
arguments
2008-11-23 10:32 vincefn
* [r1057] ObjCryst/RefinableObj/IO.h: Include ObjCryst/General.h
for the definition of REAL
2008-09-07 20:44 vincefn
* [r1053] ObjCryst/ObjCryst/PDF.cpp, ObjCryst/ObjCryst/PDF.h: PDF
update
2008-08-22 18:19 vincefn
* [r1052] Fox/macosx.mak: Revert to wxMac 2.8.7
2008-08-22 10:02 vincefn
* [r1051] Fox/Fox.xcodeproj/project.pbxproj, Fox/macosx.mak: Build
universal binary, auto-download wxWidgets if necessary
2008-08-21 21:07 vincefn
* [r1050] Fox/src/Fox.cpp: Revision 1050
2008-08-21 21:06 vincefn
* [r1049] Fox/Fox.xcodeproj/project.pbxproj: add wxLSQ.cpp to the
project
2008-08-21 19:48 vincefn
* [r1048] ObjCryst/ObjCryst/PowderPattern.cpp: Handle case when no
integration limits are available.
2008-08-01 17:05 vincefn
* [r1047] Fox/src/gnu.mak: Try (again) to fix build order of
libraries
2008-08-01 15:52 vincefn
* [r1046] Fox/gnu.mak: Use shared-glut instead of shared-freeglut
2008-07-31 23:09 vincefn
* [r1045] ObjCryst/rules-gnu.mak: Link boost directory in
static-libs/include, to avoid including the base Fox directory
when searching for headers
2008-07-31 20:21 vincefn
* [r1044] ObjCryst/rules-gnu.mak: Make sure static-libs directories
are created for cctbx. Use $(MAKE) instead of make whenever
possible. Just link against yhe required wx libraries to minimize
dependencies.
2008-07-30 09:08 vincefn
* [r1043] ObjCryst/wxCryst/gnu.mak, ObjCryst/wxCryst/wxLSQ.cpp,
ObjCryst/wxCryst/wxLSQ.h: Add wxLSQ files
2008-07-29 22:49 vincefn
* [r1042] Fox/ChangeLog, Fox/src/Fox.cpp: Allow loading from or
saving to files using unicode filenames
2008-07-29 08:16 vincefn
* [r1041] ObjCryst/ObjCryst/ReflectionProfile.cpp,
ObjCryst/RefinableObj/LSQNumObj.cpp,
ObjCryst/RefinableObj/LSQNumObj.h,
ObjCryst/wxCryst/wxPowderPattern.cpp: Add manual selection of
parameters for profile fitting, and more generally for lsq
refinement. Update limits for TOF profile parameters
2008-07-29 07:22 vincefn
* [r1040] ObjCryst/wxCryst/wxMolecule.cpp: Fix _T() typo error
2008-07-28 23:02 vincefn
* [r1039] ObjCryst/rules-gnu.mak: Use shared-glut rather than
shared-freeglut, as both should be supported.
2008-07-28 19:36 vincefn
* [r1038] Fox/gnu.mak, Fox/src/Fox.cpp, Fox/src/gnu.mak,
ObjCryst/rules-gnu.mak, ObjCryst/wxCryst/mpVector.cpp,
ObjCryst/wxCryst/wxCryst.cpp, ObjCryst/wxCryst/wxCryst.h,
ObjCryst/wxCryst/wxCrystal.cpp,
ObjCryst/wxCryst/wxDiffractionSingleCrystal.cpp,
ObjCryst/wxCryst/wxGlobalOptimObj.cpp,
ObjCryst/wxCryst/wxMolecule.cpp,
ObjCryst/wxCryst/wxMultiGraph.cpp,
ObjCryst/wxCryst/wxPowderPattern.cpp,
ObjCryst/wxCryst/wxRefinableObj.cpp,
ObjCryst/wxCryst/wxScatteringPower.cpp,
ObjCryst/wxCryst/wxScatteringPowerSphere.cpp,
ObjCryst/wxCryst/wxZScatterer.cpp: Add support for the unicode
version of wxGTK
2008-07-27 09:04 vincefn
* [r1037] Fox/gnu.mak, ObjCryst/rules-gnu.mak: Add makefile
keywords to use shared libraries separately for newmat, freeglut,
fftw and wxgtk
2008-07-13 08:31 vincefn
* [r1036] ObjCryst/ObjCryst/IO.cpp: Use SetProfile(..) when
changing profile during powder pattern import, to correctly set
sub-objects
2008-07-11 19:12 vincefn
* [r1035] Fox/ChangeLog: Update changelog for beta release (R1034)
2008-07-11 18:58 vincefn
* [r1034] Fox/src/Fox.cpp: Revision 1034
2008-07-10 22:11 vincefn
* [r1033] ObjCryst/ObjCryst/PowderPattern.cpp: Correct numbering of
atoms (must start at 0 for distance table, start at 1 for names)
2008-07-10 21:34 vincefn
* [r1032] ObjCryst/ObjCryst/PowderPattern.cpp: Use unique atom
names
2008-07-08 20:53 vincefn
* [r1031] ObjCryst/ObjCryst/PowderPattern.cpp: Export the number of
phases to fullprof. Fix some alignement...
2008-07-06 20:49 vincefn
* [r1030] Fox/src/Fox.cpp: Beta 1.7.99, revision 1029
2008-07-06 20:37 vincefn
* [r1029] ObjCryst/ObjCryst/PowderPattern.cpp: Recall
PowderPatternDiffraction::Prepare() when the crystal is changed.
2008-07-06 20:34 vincefn
* [r1028] ObjCryst/ObjCryst/ScatteringData.cpp: Make sure the list
of used scattering powers is correctly updated during struct fact
calculation.
2008-07-03 21:26 vincefn
* [r1027] ObjCryst/ObjCryst/PowderPattern.cpp: Change commit order
to make vc++ happy (?)
2008-07-03 21:19 vincefn
* [r1026] ObjCryst/ObjCryst/PowderPattern.cpp: Only use
multi-pattern fullprof format. Add bond distance and angle
restraints
2008-07-03 21:12 vincefn
* [r1025] ObjCryst/ObjCryst/Crystal.cpp,
ObjCryst/ObjCryst/Crystal.h: Add const access to scatterer
registry
2008-07-02 12:10 vincefn
* [r1024] ObjCryst/wxCryst/wxPowderPattern.cpp: Move Export menu.
2008-06-30 21:57 vincefn
* [r1023] ObjCryst/ObjCryst/PowderPattern.cpp,
ObjCryst/wxCryst/wxPowderPattern.cpp: Update Fullprof export
2008-06-25 22:16 vincefn
* [r1019] Fox/src/Fox.cpp, ObjCryst/ObjCryst/PowderPattern.cpp,
ObjCryst/ObjCryst/PowderPattern.h,
ObjCryst/wxCryst/wxPowderPattern.cpp,
ObjCryst/wxCryst/wxPowderPattern.h: Add Fullprof export functions
2008-06-21 08:08 vincefn
* [r1018] ObjCryst/ObjCryst/PowderPattern.cpp,
ObjCryst/ObjCryst/PowderPattern.h: More efficient determination
of integration intervals.
2008-06-21 08:07 vincefn
* [r1017] ObjCryst/wxCryst/wxCrystal.cpp,
ObjCryst/wxCryst/wxCrystal.h: Add a function to convert a list of
atoms to a Molecule.
2008-06-21 08:06 vincefn
* [r1016] ObjCryst/wxCryst/wxPowderPattern.cpp: Add the ability to
choose the number of peaks used for auto-indexing.
2008-06-20 21:06 vincefn
* [r1015] ObjCryst/ObjCryst/Indexing.cpp: Avoid identical triclinic
unit cells.
2008-06-20 21:03 vincefn
* [r1014] ObjCryst/CrystVector/CrystVector.cpp: Disable throwing
anonymous exceptions => use valgrind to debug.
2008-06-08 20:04 vincefn
* [r1013] Fox/ChangeLog, Fox/src/Fox.cpp, ObjCryst/ObjCryst/IO.cpp:
Release 1.7.7
2008-06-08 19:37 vincefn
* [r1012] ObjCryst/ObjCryst/IO.cpp,
ObjCryst/ObjCryst/PowderPattern.cpp,
ObjCryst/RefinableObj/IO.cpp, ObjCryst/RefinableObj/IO.h,
ObjCryst/RefinableObj/LSQNumObj.cpp: Add generic NaN test
function, handle reading NaN values from xml files.
2008-06-08 19:36 vincefn