2011-09-12 19:06 vincefn * [r1314] Fox/ChangeLog: Fox release 1.9.7 2011-09-12 19:06 vincefn * [r1313] Fox/src/Fox.cpp: Fox release 1.9.7 2011-09-12 19:05 vincefn * [r1312] Fox/ChangeLog, Fox/src/Fox.cpp: Fox release 1.9.7 2011-09-11 09:59 vincefn * [r1311] ObjCryst/wxCryst/wxMultiGraph.cpp: Simplify colour choice 2011-09-10 19:09 vincefn * [r1310] ObjCryst/ObjCryst/Molecule.cpp: Nicer display of large molecules 2011-09-10 16:06 vincefn * [r1309] ObjCryst/wxCryst/wxPowderPattern.cpp: When exploring spacegoups, avoid re-doing LeBail and profile fitting if a spacegroup with the same extinction rules has already been tried. Also, report the number of extinct reflections 2011-09-10 16:02 vincefn * [r1308] ObjCryst/ObjCryst/SpaceGroup.cpp: Correct identification of unique axis=c for monoclinic spacegroups 2011-09-10 14:35 vincefn * [r1307] ObjCryst/ObjCryst/PowderPattern.cpp: Less verbose SetExtractionMode 2011-09-10 14:34 vincefn * [r1306] ObjCryst/ObjCryst/ZScatterer.cpp: Fix typo error 2011-09-10 14:33 vincefn * [r1305] ObjCryst/ObjCryst/Molecule.cpp: Increase the amplitude of molecular dynamics moves for 1 trial in 20 2011-09-10 14:24 vincefn * [r1304] Fox/src/Fox.cpp, Fox/src/WXFoxServer.cpp, ObjCryst/wxCryst/mpVector.cpp, ObjCryst/wxCryst/wxCryst.cpp, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxDiffractionSingleCrystal.cpp, ObjCryst/wxCryst/wxMolecule.cpp, ObjCryst/wxCryst/wxMultiGraph.cpp, ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxRefinableObj.cpp, ObjCryst/wxCryst/wxZScatterer.cpp: Fixes for compiltaion with wxWidgets>2.9 2011-08-02 23:19 vincefn * [r1303] ObjCryst/ObjCryst/Crystal.cpp: Safe copy constructor for Crystal using XML 2011-08-02 01:31 vincefn * [r1302] ObjCryst/ObjCryst/Crystal.cpp: Do not duplicate scatterers when copying a Crystal object 2011-07-13 21:46 vincefn * [r1301] ObjCryst/ObjCryst/ZScatterer.cpp: Correct reading strictly-formatted Fenske-Hall z-matrices 2011-07-13 15:15 vincefn * [r1300] Fox/src/Fox.cpp, ObjCryst/ObjCryst/IO.cpp, ObjCryst/RefinableObj/IO.cpp, ObjCryst/wxCryst/wxCryst.cpp, ObjCryst/wxCryst/wxCryst.h, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxPowderPattern.cpp: Remember window positions (3D Crystal-also with view parameters-, powder pattern) during one Fox runtime. Also handle cases when xml files are not read correctly. 2011-07-13 15:10 vincefn * [r1299] Fox/src/WXFoxServer.cpp: Try harder to find the correct Fox application path and name under Linux 2011-07-09 17:07 vincefn * [r1298] ObjCryst/ObjCryst/CIF.cpp: Handle incomplete spacegroup names like . or ? in cif files 2011-06-29 21:09 vincefn * [r1297] ObjCryst/rules-gnu.mak: Revert to default compilation options 2011-06-19 14:19 vincefn * [r1296] Fox/wiki2pdf.py: Update pdf manual creation script 2011-06-19 10:24 vincefn * [r1295] Fox/ChangeLog, Fox/src/Fox.cpp: Fox version 1.9.6 (redux) 2011-06-19 10:20 vincefn * [r1294] Fox/src/gnu.mak: Avoid recompilation of main Fox object files 2011-06-19 10:20 vincefn * [r1293] ObjCryst/rules-gnu.mak: Auto-download fftw tarball when necessary (corrected) 2011-06-19 10:19 vincefn * [r1292] Fox/gnu.mak: Update clean and tidy targets 2011-06-19 10:18 vincefn * [r1291] Fox/macosx.mak: Auto-download fftw tarball when necessary. 2011-06-19 09:27 vincefn * [r1290] ObjCryst/rules-gnu.mak: Auto-download fftw tarball when necessary. 2011-06-18 22:56 vincefn * [r1289] Fox/src/gnu.mak, ObjCryst/rules-gnu.mak: Update linux makefiles 2011-06-18 22:36 vincefn * [r1288] Fox/macosx.mak: Update MacOS X makefile 2011-06-18 13:45 vincefn * [r1287] Fox/ChangeLog: Changes for 1.9.6 2011-06-18 13:43 vincefn * [r1286] Fox/src/Fox.cpp: Fox version 1.9.6 2011-06-18 13:38 vincefn * [r1285] ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPattern.h, ObjCryst/wxCryst/wxPowderPattern.cpp: Optimize Le Bail extraction, allowing re-use of previous extractions, whenever possible. Add display of diffraction phase name in powder pattern graph. 2011-06-18 13:33 vincefn * [r1284] ObjCryst/ObjCryst/IO.cpp: Update objcryst revision 2011-06-18 13:32 vincefn * [r1283] ObjCryst/ObjCryst/ReflectionProfile.cpp: Change loop to enable auto-vectorization 2011-06-18 13:30 vincefn * [r1282] ObjCryst/ObjCryst/ScatteringData.cpp: Less verbose 2011-06-18 13:30 vincefn * [r1281] ObjCryst/ObjCryst/DiffractionDataSingleCrystal.cpp: Less verbose 2011-06-18 13:23 vincefn * [r1280] Fox/Fox.xcodeproj/project.pbxproj, Fox/macosx.mak: Update MacOS X build files 2011-06-18 11:00 vincefn * [r1279] Fox/ChangeLog, Fox/src/Fox.cpp: Update to version 1.9.5.1 2011-06-18 10:11 vincefn * [r1278] ObjCryst/ObjCryst/gnu.mak: Remove PDF.o for compilation 2011-03-25 07:41 vincefn * [r1277] ObjCryst/CrystVector/CrystVector.cpp, ObjCryst/CrystVector/CrystVector.h, ObjCryst/ObjCryst/Atom.cpp, ObjCryst/ObjCryst/Atom.h, ObjCryst/ObjCryst/CIF.cpp, ObjCryst/ObjCryst/CIF.h, ObjCryst/ObjCryst/Colours.h, ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/Crystal.h, ObjCryst/ObjCryst/DiffractionDataSingleCrystal.cpp, ObjCryst/ObjCryst/DiffractionDataSingleCrystal.h, ObjCryst/ObjCryst/Exception.cpp, ObjCryst/ObjCryst/General.h, ObjCryst/ObjCryst/GeomStructFactor.h, ObjCryst/ObjCryst/IO.cpp, ObjCryst/ObjCryst/IO.h, ObjCryst/ObjCryst/Indexing.cpp, ObjCryst/ObjCryst/Indexing.h, ObjCryst/ObjCryst/Molecule.cpp, ObjCryst/ObjCryst/Molecule.h, ObjCryst/ObjCryst/PDF.cpp, ObjCryst/ObjCryst/PDF.h, ObjCryst/ObjCryst/Polyhedron.cpp, ObjCryst/ObjCryst/Polyhedron.h, ObjCryst/ObjCryst/PowderPattern.h, ObjCryst/ObjCryst/PowderPatternBackgroundBayesianMinimiser.cpp, ObjCryst/ObjCryst/PowderPatternBackgroundBayesianMinimiser.h, ObjCryst/ObjCryst/ReflectionProfile.cpp, ObjCryst/ObjCryst/ReflectionProfile.h, ObjCryst/ObjCryst/Scatterer.cpp, ObjCryst/ObjCryst/Scatterer.h, ObjCryst/ObjCryst/ScatteringCorr.h, ObjCryst/ObjCryst/ScatteringData.h, ObjCryst/ObjCryst/ScatteringPower.cpp, ObjCryst/ObjCryst/ScatteringPower.h, ObjCryst/ObjCryst/ScatteringPowerSphere.cpp, ObjCryst/ObjCryst/ScatteringPowerSphere.h, ObjCryst/ObjCryst/SpaceGroup.cpp, ObjCryst/ObjCryst/SpaceGroup.h, ObjCryst/ObjCryst/UnitCell.cpp, ObjCryst/ObjCryst/UnitCell.h, ObjCryst/ObjCryst/ZScatterer.cpp, ObjCryst/ObjCryst/ZScatterer.h, ObjCryst/ObjCryst/geomStructFactor.cpp, ObjCryst/ObjCryst/geomStructFactor_001.cpp, ObjCryst/ObjCryst/geomStructFactor_002.cpp, ObjCryst/ObjCryst/geomStructFactor_067.cpp, ObjCryst/ObjCryst/geomStructFactor_097.cpp, ObjCryst/ObjCryst/geomStructFactor_230.cpp, ObjCryst/ObjCryst/geomStructFactor_centro.cpp, ObjCryst/ObjCryst/gnu.mak, ObjCryst/ObjCryst/test.cpp, ObjCryst/ObjCryst/test.h, ObjCryst/Quirks/Chronometer.h, ObjCryst/Quirks/VFNDebug.cpp, ObjCryst/Quirks/VFNDebug.h, ObjCryst/Quirks/VFNStreamFormat.cpp, ObjCryst/Quirks/VFNStreamFormat.h, ObjCryst/Quirks/ci_string.cpp, ObjCryst/Quirks/ci_string.h, ObjCryst/RefinableObj/GlobalOptimObj.cpp, ObjCryst/RefinableObj/GlobalOptimObj.h, ObjCryst/RefinableObj/IO.cpp, ObjCryst/RefinableObj/IO.h, ObjCryst/RefinableObj/LSQNumObj.cpp, ObjCryst/RefinableObj/LSQNumObj.h, ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/RefinableObj/RefinableObj.h, ObjCryst/RefinableObj/Simplex.cpp, ObjCryst/RefinableObj/Simplex.h, ObjCryst/RefinableObj/Tracker.cpp, ObjCryst/RefinableObj/Tracker.h, ObjCryst/doc/doc-install.h, ObjCryst/doc/doc-main.h, ObjCryst/doc/doc-status.h, ObjCryst/doc/doc-todo.h, ObjCryst/doc/doxygen.config, ObjCryst/example/fluorine/fluorine.cpp, ObjCryst/example/pbso4/neutron.cpp, ObjCryst/example/pbso4/xray-single.cpp, ObjCryst/example/pbso4/xray.cpp, ObjCryst/wxCryst/MC.cpp, ObjCryst/wxCryst/MC.h, ObjCryst/wxCryst/MCTable.h, ObjCryst/wxCryst/mpVector.cpp, ObjCryst/wxCryst/mpVector.h, ObjCryst/wxCryst/trackball.h, ObjCryst/wxCryst/wxAtom.cpp, ObjCryst/wxCryst/wxAtom.h, ObjCryst/wxCryst/wxCryst.cpp, ObjCryst/wxCryst/wxCryst.h, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h, ObjCryst/wxCryst/wxDiffractionSingleCrystal.cpp, ObjCryst/wxCryst/wxDiffractionSingleCrystal.h, ObjCryst/wxCryst/wxGlobalOptimObj.cpp, ObjCryst/wxCryst/wxGlobalOptimObj.h, ObjCryst/wxCryst/wxLSQ.cpp, ObjCryst/wxCryst/wxLSQ.h, ObjCryst/wxCryst/wxMolecule.cpp, ObjCryst/wxCryst/wxMolecule.h, ObjCryst/wxCryst/wxMultiGraph.cpp, ObjCryst/wxCryst/wxMultiGraph.h, ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.h, ObjCryst/wxCryst/wxRadiation.h, ObjCryst/wxCryst/wxRefinableObj.cpp, ObjCryst/wxCryst/wxRefinableObj.h, ObjCryst/wxCryst/wxScatterer.cpp, ObjCryst/wxCryst/wxScatterer.h, ObjCryst/wxCryst/wxScatteringPower.cpp, ObjCryst/wxCryst/wxScatteringPower.h, ObjCryst/wxCryst/wxScatteringPowerSphere.cpp, ObjCryst/wxCryst/wxScatteringPowerSphere.h, ObjCryst/wxCryst/wxTrackerGraph.cpp, ObjCryst/wxCryst/wxTrackerGraph.h, ObjCryst/wxCryst/wxZScatterer.cpp, ObjCryst/wxCryst/wxZScatterer.h: Add svn:eol = native 2011-03-25 07:36 vincefn * [r1276] ObjCryst/ObjCryst/ScatteringCorr.cpp, ObjCryst/ObjCryst/ScatteringData.cpp: Make sure the array of reflections and corrections to intensities is correctly regenerated when the spacegroup is changed. 2011-03-25 07:30 vincefn * [r1275] Fox/src/FoxJob.cpp, Fox/src/FoxJob.h, Fox/src/FoxServer.cpp, Fox/src/FoxServer.h, Fox/src/FoxServerThread.cpp, Fox/src/FoxServerThread.h, Fox/src/GridResult.cpp, Fox/src/GridResult.h, Fox/src/IOSocket.cpp, Fox/src/IOSocket.h, Fox/src/WXFoxClient.cpp, Fox/src/WXFoxClient.h, Fox/src/WXFoxServer.h, Fox/src/WXGridWindow.cpp, Fox/src/WXGridWindow.h: Add svn:eol = native 2011-03-10 20:37 vincefn * [r1274] Fox/ChangeLog, Fox/src/Fox.cpp, ObjCryst/ObjCryst/PowderPattern.cpp: Commit Fox 1.9.5.0 - fix possible infinite loop with ill-conditionned multiphase powder patterns 2010-11-30 21:15 vincefn * [r1273] Fox/src/Fox.cpp: Update beta version 2010-11-01 13:14 janrohlicek * [r1272] Fox/src/FoxClient.cpp, Fox/src/WXFoxServer.cpp: - small changes for windows: server does not copy exe file. 2010-11-01 12:41 janrohlicek * [r1271] Fox/src/WXFoxServer.cpp: - small change for windows in RunLocalClient function: file name may not be fox.exe 2010-10-24 21:33 vincefn * [r1270] Fox/ChangeLog, Fox/src/Fox.cpp: Update Fox version and Changelog 2010-10-02 21:23 vincefn * [r1269] Fox/src/FoxClient.cpp, Fox/src/FoxClient.h: Use a temporary dir to run processes 2010-09-26 14:24 vincefn * [r1268] Fox/Fox.xcodeproj/project.pbxproj, Fox/macosx.mak: update MacOS X build files 2010-09-26 13:36 vincefn * [r1267] Fox/src/WXFoxServer.cpp: Add command to show result under linux 2010-09-26 12:58 vincefn * [r1265] Fox/src/Fox.cpp, Fox/src/Fox.vcproj, Fox/src/FoxClient.cpp, Fox/src/FoxClient.h, Fox/src/FoxJob.cpp, Fox/src/FoxJob.h, Fox/src/FoxServer.cpp, Fox/src/FoxServer.h, Fox/src/FoxServerThread.cpp, Fox/src/FoxServerThread.h, Fox/src/GridResult.cpp, Fox/src/GridResult.h, Fox/src/IOSocket.cpp, Fox/src/IOSocket.h, Fox/src/WXFoxClient.cpp, Fox/src/WXFoxClient.h, Fox/src/WXFoxServer.cpp, Fox/src/WXFoxServer.h, Fox/src/WXGridWindow.cpp, Fox/src/WXGridWindow.h, Fox/src/gnu.mak: Bring back changes from grid branch into trunk (merge does not work because Fox.cpp was deleted & re-added in grid branch) 2010-09-26 10:26 vincefn * [r1261] ObjCryst/wxCryst/wxPowderPattern.cpp: Remove non-ascii degree symbol 2010-09-26 09:35 vincefn * [r1260] .: Initialized merge tracking via "svnmerge" with revisions "1-880" from https://objcryst.svn.sourceforge.net/svnroot/objcryst/branches/grid 2010-09-26 09:22 vincefn * [r1259] Fox/ChangeLog: Update Changelog 2010-09-26 09:07 vincefn * [r1258] ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.cpp: Use a better evaluation of the uncertainty of peak positions 2010-09-25 18:36 vincefn * [r1257] ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPatternBackgroundBayesianMinimiser.cpp, ObjCryst/ObjCryst/PowderPatternBackgroundBayesianMinimiser.h: Use least-squares during the Bayesian optimization of the background. Added a bias to lower the estimated background 2010-09-25 18:35 vincefn * [r1256] ObjCryst/RefinableObj/Simplex.cpp: Decrease verbosity during simplex optimization 2010-09-25 16:05 vincefn * [r1255] ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPatternBackgroundBayesianMinimiser.cpp, ObjCryst/RefinableObj/Simplex.cpp: Better and faster Bayesian optimization of the background 2010-09-25 13:10 vincefn * [r1254] ObjCryst/wxCryst/wxPowderPattern.cpp: Do not attempt to run Le Baill or profile fitting if there is no crystalline phase... 2010-09-25 12:26 vincefn * [r1253] ObjCryst/ObjCryst/CIF.cpp: When importing atoms from a CIF file, only create separate scattering powers for atoms of the same element if the Debye-Waller factors differ 2010-09-24 12:24 vincefn * [r1252] ObjCryst/ObjCryst/CIF.cpp: Correct sigma import for single crystal diffraction data 2010-08-27 19:48 vincefn * [r1249] ObjCryst/ObjCryst/Molecule.cpp: Revert preious change: always execute ResetRigidGroupsPar() in XMLOutput() 2010-08-25 20:41 vincefn * [r1248] Fox/src/Fox.cpp: Fox beta version... 2010-08-25 20:38 vincefn * [r1247] ObjCryst/RefinableObj/LSQNumObj.cpp: Do not throw an exception when Levenberg-Marquardt diverges, and keep the last set of parameters - it may mean the global minimum is almost reached... 2010-08-25 20:31 vincefn * [r1246] ObjCryst/ObjCryst/Molecule.cpp: Do not reset rigid groups in Molecule::XMLOutput() if it is still optimized. Only use MD moves to randomize molecule if MD moves are allowed (MD move frequency and energy positive) 2010-08-20 04:56 vandal47 * [r1245] ObjCryst/ObjCryst/Molecule.cpp: Making precision of XMLOutput dependent on stream precision 2010-08-17 03:28 vandal47 * [r1244] ObjCryst/ObjCryst/IO.cpp, ObjCryst/ObjCryst/ScatteringPower.cpp: Adding XML support for anisotropic ADPs 2010-08-06 13:19 vandal47 * [r1243] ObjCryst/ObjCryst/Exception.cpp: Fixing bug where exception messages were not reported. 2010-05-21 04:32 vandal47 * [r1241] ObjCryst/ObjCryst/SpaceGroup.cpp, ObjCryst/ObjCryst/SpaceGroup.h: Adding method to get inversion center 2010-04-28 17:40 vandal47 * [r1240] ObjCryst/ObjCryst/Molecule.cpp, ObjCryst/ObjCryst/Molecule.h: Added backwards-compatible change to stretch modes. Stretch and RandomStretch accept a keepCenter flag, which defaults to true. 2010-04-20 02:34 vandal47 * [r1239] ObjCryst/ObjCryst/SpaceGroup.cpp, ObjCryst/ObjCryst/SpaceGroup.h: Adding method to expose symmetry operations 2010-04-19 18:43 vandal47 * [r1238] ObjCryst/ObjCryst/CIF.cpp, ObjCryst/ObjCryst/CIF.h, ObjCryst/ObjCryst/Crystal.cpp: Making CIF classes use REAL rather than float. 2010-04-15 21:02 vandal47 * [r1237] ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/Crystal.h: Implementing GetUseDynPopCorr. 2010-04-15 20:58 vandal47 * [r1236] ObjCryst/ObjCryst/Crystal.cpp: More work on CIFOutput Making sure CIF has a name. Adding more decimals to output. 2010-04-14 00:31 vandal47 * [r1235] ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/Crystal.h: Adding anisotropic ADPs to CIFOutput. 2010-04-13 20:55 vandal47 * [r1234] ObjCryst/ObjCryst/CIF.cpp: fixing bug reading occupancy from CIF file 2010-04-10 02:38 vandal47 * [r1233] ObjCryst/ObjCryst/General.h: Restoring REAL definition 2010-04-06 21:08 vandal47 * [r1232] ObjCryst/ObjCryst/CIF.cpp, ObjCryst/ObjCryst/CIF.h: Enabling read of ADPs from cif files. Modifying creation of new AtomScatteringPower during crystal creation - new objects are given a name according to the atom label, not the atom symbol. This allows for atoms with the same symbol to have different ADPs. 2010-04-05 19:32 vandal47 * [r1231] ObjCryst/gnu.mak: Linking to newmat and cctbx in shared library to save library user the trouble. 2010-03-31 16:23 vandal47 * [r1230] ObjCryst/ObjCryst/ScatteringPower.cpp: Fixing initialization of anisotropic scattering factor 2010-03-21 19:40 vincefn * [r1229] ObjCryst/rules-gnu.mak: Don't activate march=active by default 2010-03-21 11:07 vincefn * [r1228] ObjCryst/wxCryst/wxPowderPattern.cpp: Fix recursive initialization of lsq objects for profile fitting + some ascii->unicode fixes 2010-03-21 08:38 vincefn * [r1227] ObjCryst/gnu.mak, ObjCryst/rules-gnu.mak: Change base include directory to the top one, so that we should now use #include "ObjCryst/ObjCryst/Crystal.h", "ObjCryst/wxCryst/wxCrystal.h", etc... 2010-03-20 20:27 vincefn * [r1226] Fox/src/Fox.cpp, ObjCryst/CrystVector/CrystVector.cpp, ObjCryst/CrystVector/CrystVector.h, ObjCryst/ObjCryst/Atom.cpp, ObjCryst/ObjCryst/Atom.h, ObjCryst/ObjCryst/CIF.cpp, ObjCryst/ObjCryst/CIF.h, ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/Crystal.h, ObjCryst/ObjCryst/DiffractionDataSingleCrystal.cpp, ObjCryst/ObjCryst/DiffractionDataSingleCrystal.h, ObjCryst/ObjCryst/Exception.cpp, ObjCryst/ObjCryst/General.h, ObjCryst/ObjCryst/GeomStructFactor.h, ObjCryst/ObjCryst/IO.cpp, ObjCryst/ObjCryst/IO.h, ObjCryst/ObjCryst/Indexing.cpp, ObjCryst/ObjCryst/Indexing.h, ObjCryst/ObjCryst/Molecule.cpp, ObjCryst/ObjCryst/Molecule.h, ObjCryst/ObjCryst/PDF.cpp, ObjCryst/ObjCryst/PDF.h, ObjCryst/ObjCryst/Polyhedron.cpp, ObjCryst/ObjCryst/Polyhedron.h, ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPattern.h, ObjCryst/ObjCryst/PowderPatternBackgroundBayesianMinimiser.cpp, ObjCryst/ObjCryst/PowderPatternBackgroundBayesianMinimiser.h, ObjCryst/ObjCryst/ReflectionProfile.cpp, ObjCryst/ObjCryst/ReflectionProfile.h, ObjCryst/ObjCryst/Scatterer.cpp, ObjCryst/ObjCryst/Scatterer.h, ObjCryst/ObjCryst/ScatteringCorr.cpp, ObjCryst/ObjCryst/ScatteringCorr.h, ObjCryst/ObjCryst/ScatteringData.cpp, ObjCryst/ObjCryst/ScatteringData.h, ObjCryst/ObjCryst/ScatteringPower.cpp, ObjCryst/ObjCryst/ScatteringPower.h, ObjCryst/ObjCryst/ScatteringPowerSphere.cpp, ObjCryst/ObjCryst/ScatteringPowerSphere.h, ObjCryst/ObjCryst/SpaceGroup.cpp, ObjCryst/ObjCryst/SpaceGroup.h, ObjCryst/ObjCryst/UnitCell.cpp, ObjCryst/ObjCryst/UnitCell.h, ObjCryst/ObjCryst/ZScatterer.cpp, ObjCryst/ObjCryst/ZScatterer.h, ObjCryst/ObjCryst/geomStructFactor.cpp, ObjCryst/ObjCryst/geomStructFactor_001.cpp, ObjCryst/ObjCryst/geomStructFactor_002.cpp, ObjCryst/ObjCryst/geomStructFactor_067.cpp, ObjCryst/ObjCryst/geomStructFactor_097.cpp, ObjCryst/ObjCryst/geomStructFactor_230.cpp, ObjCryst/ObjCryst/geomStructFactor_centro.cpp, ObjCryst/ObjCryst/test.cpp, ObjCryst/ObjCryst/test.h, ObjCryst/Quirks/VFNDebug.cpp, ObjCryst/Quirks/VFNStreamFormat.cpp, ObjCryst/Quirks/VFNStreamFormat.h, ObjCryst/RefinableObj/GlobalOptimObj.cpp, ObjCryst/RefinableObj/GlobalOptimObj.h, ObjCryst/RefinableObj/IO.cpp, ObjCryst/RefinableObj/IO.h, ObjCryst/RefinableObj/LSQNumObj.cpp, ObjCryst/RefinableObj/LSQNumObj.h, ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/RefinableObj/RefinableObj.h, ObjCryst/RefinableObj/Simplex.cpp, ObjCryst/RefinableObj/Simplex.h, ObjCryst/RefinableObj/Tracker.cpp, ObjCryst/RefinableObj/Tracker.h, ObjCryst/wxCryst/MC.h, ObjCryst/wxCryst/wxAtom.cpp, ObjCryst/wxCryst/wxAtom.h, ObjCryst/wxCryst/wxCryst.cpp, ObjCryst/wxCryst/wxCryst.h, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h, ObjCryst/wxCryst/wxDiffractionSingleCrystal.cpp, ObjCryst/wxCryst/wxDiffractionSingleCrystal.h, ObjCryst/wxCryst/wxGlobalOptimObj.cpp, ObjCryst/wxCryst/wxGlobalOptimObj.h, ObjCryst/wxCryst/wxLSQ.cpp, ObjCryst/wxCryst/wxLSQ.h, ObjCryst/wxCryst/wxMolecule.cpp, ObjCryst/wxCryst/wxMolecule.h, ObjCryst/wxCryst/wxMultiGraph.cpp, ObjCryst/wxCryst/wxMultiGraph.h, ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.h, ObjCryst/wxCryst/wxRadiation.h, ObjCryst/wxCryst/wxRefinableObj.cpp, ObjCryst/wxCryst/wxRefinableObj.h, ObjCryst/wxCryst/wxScatterer.cpp, ObjCryst/wxCryst/wxScatterer.h, ObjCryst/wxCryst/wxScatteringPower.cpp, ObjCryst/wxCryst/wxScatteringPower.h, ObjCryst/wxCryst/wxScatteringPowerSphere.cpp, ObjCryst/wxCryst/wxScatteringPowerSphere.h, ObjCryst/wxCryst/wxTrackerGraph.cpp, ObjCryst/wxCryst/wxTrackerGraph.h, ObjCryst/wxCryst/wxZScatterer.cpp, ObjCryst/wxCryst/wxZScatterer.h: Change base include directory to the top directory, so that we should now use #include "ObjCryst/ObjCryst/Crystal.h", "ObjCryst/wxCryst/wxCrystal.h", etc... 2010-03-20 14:21 vincefn * [r1225] ObjCryst/wxCryst/wxPowderPattern.cpp: Handle profile fitting when multiple phases are present 2010-03-20 14:10 vincefn * [r1224] ObjCryst/RefinableObj/LSQNumObj.cpp, ObjCryst/RefinableObj/LSQNumObj.h: Allow parameter (un)fixing. Handle recursive case for refinable object 2010-03-20 14:02 vincefn * [r1223] ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h, ObjCryst/wxCryst/wxMultiGraph.cpp: Fix compilation when using REAL=double 2010-03-20 14:00 vincefn * [r1222] ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/RefinableObj/RefinableObj.h: Access a const pointer to the refined value 2010-02-08 22:06 vincefn * [r1218] ObjCryst/ObjCryst/PowderPattern.cpp: Correct GetPowderPatternXStep 2010-02-08 22:06 vincefn * [r1217] ObjCryst/ObjCryst/CIF.cpp: In CreateCrystalFromCIF, correctly return the pointer to the created crystal 2010-01-30 13:14 vincefn * [r1216] Fox/src/Fox.cpp: Fox 1.9.0.2 - Fix command-line documentation 2010-01-30 12:24 vincefn * [r1215] Fox/ChangeLog, Fox/src/Fox.cpp: Fox 1.9.0.2 - recognize .grd, .dsn6 and .dn6 suffix for Fourier maps files 2010-01-30 11:37 vincefn * [r1214] ObjCryst/wxCryst/wxCrystal.cpp: Fix display of imported (e.g. .grd) Fourier maps 2010-01-30 11:35 vincefn * [r1213] ObjCryst/wxCryst/wxCrystal.h: Add new doxygen configuration file 2009-12-07 21:34 vincefn * [r1212] ObjCryst/doc/Doxyfile: Add new doxygen configuration file 2009-11-28 21:20 vincefn * [r1209] ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPattern.h: Add non-const access to the reflection profile 2009-11-17 20:16 vincefn * [r1205] Fox/ChangeLog: Update Changelog 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 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 * [r1011] ObjCryst/wxCryst/wxCrystal.cpp: Remove debugging messages. 2008-06-06 21:16 vincefn * [r1010] ObjCryst/wxCryst/wxCrystal.cpp: Only use wxCondition::WaitTimeout() for linux. 2008-06-03 19:56 vincefn * [r1009] Fox/src/Fox.cpp, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxPowderPattern.cpp: Try to avoid graphical classes being stuck using wxWakeUpIdle() 2008-05-30 21:34 vincefn * [r1008] Fox/src/Fox.cpp: Prepare 1.7.6.3 release - use only 20 peaks for the indexing. 2008-05-30 21:25 vincefn * [r1007] ObjCryst/ObjCryst/Indexing.cpp: Small modification to make Score() return a M(n) figure of merit. 2008-05-30 21:23 vincefn * [r1006] ObjCryst/wxCryst/wxPowderPattern.cpp: Use only 20 peaks for indexing. 2008-05-30 21:22 vincefn * [r1005] ObjCryst/RefinableObj/GlobalOptimObj.cpp, ObjCryst/RefinableObj/GlobalOptimObj.h: Add a mutex for a secure use of mStopAfterCycle. 2008-05-04 20:11 vincefn * [r1004] ObjCryst/ObjCryst/Indexing.cpp, ObjCryst/ObjCryst/Indexing.h: Improve indexing in the triclinic case. 2008-05-01 23:07 vincefn * [r1003] Fox/src/Fox.cpp: Also import single crystal reflection data from CIF files when using the Fox menu. 2008-05-01 22:35 vincefn * [r1002] Fox/src/Fox.cpp, ObjCryst/ObjCryst/CIF.cpp, ObjCryst/ObjCryst/CIF.h, ObjCryst/wxCryst/wxCrystal.cpp: Add support for single crystal reflection data import from CIF files. Plus some sqrt() -> sqrt(fabs()) 2008-05-01 22:08 vincefn * [r1001] ObjCryst/ObjCryst/DiffractionDataSingleCrystal.cpp: sqrt() -> sqrt(fabs()) 2008-05-01 19:52 vincefn * [r1000] ObjCryst/wxCryst/wxCrystal.cpp: Correct file extensions for z-matrices. 2008-04-30 21:45 vincefn * [r999] ObjCryst/ObjCryst/ReflectionProfile.cpp: More adequate derivative steps for U,V,W. 2008-04-30 21:44 vincefn * [r998] ObjCryst/ObjCryst/PowderPattern.cpp: More adequate derivative steps for U,V,W. 2008-04-30 21:23 vincefn * [r997] ObjCryst/wxCryst/wxCrystal.cpp: Make sure to add/remove correctly Fourier maps. 2008-04-28 20:40 vincefn * [r996] Fox/ChangeLog, Fox/example/Cimetidine-powder.xml, Fox/example/ktartrate.xml, Fox/src/Fox.cpp: Release 1.7.6.2. Update cimetidine and K tartrate files with new format for extracted data. 2008-04-28 19:21 vincefn * [r995] ObjCryst/wxCryst/wxPowderPattern.cpp: Set primitive centering before launching manual indexing. Use normal peaklist (with a maximum of 30 peaks) instead of a copy. 2008-04-27 23:09 vincefn * [r994] ObjCryst/ObjCryst/PowderPattern.cpp: Don't create Le Bail-extracted single crystal data if no extraction actually took place. 2008-04-27 22:08 vincefn * [r993] ObjCryst/ObjCryst/DiffractionDataSingleCrystal.cpp, ObjCryst/ObjCryst/DiffractionDataSingleCrystal.h, ObjCryst/ObjCryst/IO.cpp, ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPattern.h, ObjCryst/ObjCryst/ScatteringData.cpp, ObjCryst/ObjCryst/ScatteringData.h, ObjCryst/wxCryst/wxCrystal.cpp: Fourier maps: store extracted structure factors in a single crystal data object, allowing to calculate Fourier maps at a fixed resolution (keep high resolution to display maps, use lower to optimize the powder pattern). 2008-04-26 23:29 vincefn * [r992] ObjCryst/wxCryst/wxCrystal.cpp: Use wxWakeUpIdle() when OpenGL update does not take place fast enough 2008-04-24 21:32 vincefn * [r991] ObjCryst/ObjCryst/DiffractionDataSingleCrystal.cpp: Copy observed intensity to mFhklObsSq to enable drawing Fourier maps for single crystal data - also when importing or copying data. 2008-04-24 20:00 vincefn * [r990] ObjCryst/wxCryst/wxCrystal.cpp: Make sure there are reflections before computing calc Fourier map. 2008-04-23 21:11 vincefn * [r989] ObjCryst/ObjCryst/DiffractionDataSingleCrystal.cpp: Copy observed intensity to mFhklObsSq to enable drawing Fourier maps for single crystal data. 2008-04-23 21:10 vincefn * [r988] ObjCryst/wxCryst/wxCrystal.cpp: Auto-scale observed scale factors to get better Fourier maps. 2008-04-22 19:18 vincefn * [r987] Fox/Fox.sln, Fox/src/Fox.vcproj: Update vc++ project files. 2008-04-13 22:31 vincefn * [r986] Fox/ChangeLog, Fox/src/Fox.cpp, ObjCryst/ObjCryst/Molecule.cpp: Release 1.7.6.1. Make sure rigid groups stay rigid during a steepest descent optimization. 2008-04-13 19:48 vincefn * [r985] Fox/ChangeLog, Fox/src/Fox.cpp: Release 1.7.6 2008-04-13 19:26 vincefn * [r984] ObjCryst/wxCryst/wxCryst.cpp, ObjCryst/wxCryst/wxCryst.h, ObjCryst/wxCryst/wxRefinableObj.cpp, ObjCryst/wxCryst/wxRefinableObj.h: Nicer formatting for floating-point values when between 0.01 and 100 2008-04-13 19:20 vincefn * [r983] ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPattern.h: Correct peak shift due to sample displacement. 2008-04-13 16:01 vincefn * [r982] ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h: Force using double-buffering. Use a timeout for the wxcondition update to avoid locking optimisation (wx/gtk idle problem ?). Added (commented out) PDF display functions. 2008-04-13 15:42 vincefn * [r981] ObjCryst/wxCryst/wxGlobalOptimObj.cpp, ObjCryst/wxCryst/wxGlobalOptimObj.h: Catch exception when a parameter set cannot be restored. 2008-04-13 15:24 vincefn * [r980] ObjCryst/ObjCryst/Molecule.cpp, ObjCryst/ObjCryst/Molecule.h, ObjCryst/wxCryst/wxMolecule.cpp: Add a steepest descent algorithm for the molecule conformation. Use it from time to time to avoid that the molecule drifts too far away from a reasonable conformation - useful for long (>40 million trials) optimization. Set a maximum value for base angular rotations. 2008-04-13 15:20 vincefn * [r979] ObjCryst/ObjCryst/SpaceGroup.cpp: Be less verbose except for debug builds. 2008-04-13 15:15 vincefn * [r978] ObjCryst/RefinableObj/RefinableObj.cpp: Throw an exception rather than exit when a saved parameter set cannot be found. 2008-04-11 17:46 vincefn * [r977] ObjCryst/ObjCryst/Indexing.cpp: Use correct steps for monoclinic indexing 2008-04-10 20:43 vincefn * [r976] ObjCryst/ObjCryst/PowderPattern.cpp: Avoid NaN values for extracted intensities beyond max resolution. 2008-04-10 19:03 vincefn * [r975] ObjCryst/RefinableObj/GlobalOptimObj.cpp: Slower temperature changes for ANNEALING_SMART. 2008-04-01 20:00 vincefn * [r974] Fox/ChangeLog: Fix Changelog dates 2008-03-26 21:53 vincefn * [r973] Fox/src/Fox.cpp: Fox 1.7.5.3, revision 973 2008-03-26 21:49 vincefn * [r972] ObjCryst/CrystVector/CrystVector.cpp, ObjCryst/CrystVector/CrystVector.h: Add operator/= for vectors. 2008-03-26 21:16 vincefn * [r971] ObjCryst/rules-gnu.mak: Fix compilation for fftw when using shared=1. 2008-03-25 22:17 vincefn * [r970] ObjCryst/ObjCryst/PDF.cpp, ObjCryst/ObjCryst/PDF.h: First embryo of PDF classes. 2008-03-08 21:00 vincefn * [r969] Fox/gnu.mak, ObjCryst/rules-gnu.mak: Fix compilation order... 2008-03-08 20:41 vincefn * [r968] Fox/gnu.mak, Fox/src/gnu.mak, ObjCryst/rules-gnu.mak: Build libraries in order, allowing 'make -jN', also for Fox-nogui... 2008-03-07 20:52 vincefn * [r967] Fox/gnu.mak, ObjCryst/rules-gnu.mak: Build libraries in order, allowing 'make -jN' 2008-03-07 20:48 vincefn * [r966] ObjCryst/ObjCryst/PowderPattern.cpp: Avoid using unsigned integers in ::FindPeaks() so that some tests (e.g. i<0) actually mean something... 2008-03-07 20:35 vincefn * [r965] ObjCryst/ObjCryst/Atom.cpp, ObjCryst/ObjCryst/Molecule.cpp: Nicer atoms drawn in OpenGL window, using 10 layers. 2008-02-28 08:53 vincefn * [r964] Fox/src/Fox.cpp: Release 964, 1.7.5.2 2008-02-28 08:52 vincefn * [r963] Fox/src/Fox.cpp, ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPattern.h, ObjCryst/RefinableObj/LSQNumObj.cpp: Release 963. Make sure reflection profiles are correctly reported even if they start before the pattern. Handle NaN and Inf during least squares refinement. 2008-02-23 22:23 vincefn * [r962] Fox/src/Fox.cpp: Update Fox version to release 1.7.5.1 - revision 962. 2008-02-23 22:07 vincefn * [r961] ObjCryst/ObjCryst/PowderPattern.cpp: Remove CalcNbPointUsed from BeinOptimization() since it will be called anyway when preparing the powder pattern. 2008-02-21 07:34 vincefn * [r960] ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPattern.h: Use the clock on the number of pattern points used rather than the number of reflections used to recompute profiles. 2008-02-21 00:54 vincefn * [r959] ObjCryst/ObjCryst/PowderPattern.cpp: Correctly compute & use the number of reflections below the max[sin(theta)/lambda] 2008-02-20 21:43 vincefn * [r958] Fox/ChangeLog: update ChangeLog for release 2008-02-20 21:41 vincefn * [r957] ObjCryst/rules-gnu.mak: Make sure fftw is compiled before LibCryst 2008-02-20 19:06 vincefn * [r956] Fox/src/Fox.cpp: New release version 2008-02-19 22:21 vincefn * [r955] Fox/src/Fox.cpp, ObjCryst/ObjCryst/IO.cpp, ObjCryst/ObjCryst/ScatteringData.cpp: Save extracted intensities in xml files and try to keep them in memory as long as the lattice has not changed. 2008-02-17 23:37 vincefn * [r954] ObjCryst/wxCryst/wxPowderPattern.cpp: Correctly apply centering choice for monoclinic lattices. 2008-02-17 22:47 vincefn * [r953] Fox/src/Fox.cpp: Update revision. Add --index command-line argument, for triclinic tests (undocumented). 2008-02-17 22:12 vincefn * [r952] ObjCryst/ObjCryst/Indexing.cpp, ObjCryst/ObjCryst/Indexing.h, ObjCryst/wxCryst/wxPowderPattern.cpp: Improve indexing, allow searching centered lattices. 2008-02-17 22:04 vincefn * [r951] ObjCryst/ObjCryst/Molecule.cpp, ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/wxCryst/wxMolecule.cpp: Avoid using --pos with iterators. 2008-02-15 21:02 vincefn * [r950] ObjCryst/wxCryst/wxCrystal.cpp: During optimization, only update Fourier maps if one is displayed or the Fourier win is opened. 2008-02-15 21:01 vincefn * [r949] ObjCryst/RefinableObj/GlobalOptimObj.cpp: Trigger a refresh of the display every *10* s even if no new best cost has been reached. 2008-02-15 20:29 vincefn * [r948] ObjCryst/RefinableObj/GlobalOptimObj.cpp, ObjCryst/wxCryst/wxCrystal.cpp: Inhibit immediate update of 3D display when the crystal structure is being updated. Trigger a refresh of the 3D display every 5s even if no new best cost has been reached. 2008-02-15 20:21 vincefn * [r947] ObjCryst/wxCryst/wxMultiGraph.cpp: Call event.skip() to make sure the default handler is called for mouse & key events. This makes sure the window gets the focus from a mouse event. 2008-02-15 19:47 vincefn * [r946] ObjCryst/ObjCryst/Crystal.cpp: Correct calculation of distance table. 2008-02-14 20:09 vincefn * [r945] ObjCryst/ObjCryst/Indexing.cpp, ObjCryst/ObjCryst/Indexing.h: Improve indexing in triclinic case. 2008-02-06 21:35 vincefn * [r944] ObjCryst/wxCryst/wxPowderPattern.cpp: Inhibit profile fitting mode after closing cell explorer window 2008-02-05 19:50 vincefn * [r943] ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxPowderPattern.cpp: Call event.skip() so that events are passed to the default handlers. Most notably, this ensures left-clicking will switch the focus to the window. 2008-02-03 19:53 vincefn * [r942] ObjCryst/wxCryst/wxPowderPattern.cpp: Catch exceptions thrown during LSQ refinement. Launch Le Bail + profile fitting when the automatic box is checked, if a cell has been already highlighted. Increase maximum angle value for auto-indexing. Hide differential evolution algorithm. 2008-02-03 11:26 vincefn * [r941] ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPattern.h, ObjCryst/ObjCryst/ScatteringData.cpp, ObjCryst/ObjCryst/ScatteringData.h: Make sure the pattern is computed up to the supplied maximum resolution, also computing reflections centered above the limit but with a profile extending below the limit... Prevent NaN values during LeBail extraction. 2008-02-03 11:22 vincefn * [r940] ObjCryst/wxCryst/wxCrystal.cpp: Prevent opening the Fourier maps dialog during an optimization. 2008-02-03 11:21 vincefn * [r939] ObjCryst/RefinableObj/LSQNumObj.cpp, ObjCryst/RefinableObj/LSQNumObj.h: Add access to the compilation of all parameters. Restore initial configuration before throwing an exception during a refinement. 2008-01-15 20:25 vincefn * [r937] Fox/macosx.mak, Fox/src/Fox.cpp: Do not include Fox-nogui in the disk image 2008-01-14 22:58 vincefn * [r936] Fox/src/Fox.cpp: Never update status text from outside the main thread. 2008-01-07 21:52 vincefn * [r934] Fox/Fox.xcodeproj/project.pbxproj: Disable ZeroLink 2008-01-05 21:12 vincefn * [r933] Fox/macosx.mak: Uncompress cctbx and newmat packages as needed 2008-01-05 20:58 vincefn * [r932] Fox/Fox.xcodeproj/project.pbxproj: Remove unwanted test files from newmat 2008-01-04 12:07 vincefn * [r931] Fox/src/gnu.mak, ObjCryst/rules-gnu.mak: Compile fftw as needed 2008-01-03 22:48 vincefn * [r930] ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h: Correct position of Fourier maps when atom names are displayed. Add some code to automatically save POVRay files when optimising structures. 2008-01-02 22:12 vincefn * [r929] Fox/example/Cimetidine-powder.xml: Update Cimetidine powder data example with full data. 2008-01-02 21:54 vincefn * [r928] Fox/src/Fox.cpp, ObjCryst/ObjCryst/ScatteringData.cpp, ObjCryst/ObjCryst/ScatteringData.h, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h: Allow using sharpened Fourier maps. Use fobs-fcalc (and not fcalc-fobs) for difference maps. Use more meaningful names for available maps. 2008-01-01 23:08 vincefn * [r927] ObjCryst/wxCryst/wxCrystal.cpp: Display Fourier maps from *all* available diffraction data. 2008-01-01 21:45 vincefn * [r926] Fox/Fox-Info.plist, Fox/macosx.mak, ObjCryst/rules-gnu.mak: Update makefiles for OSX 2008-01-01 21:43 vincefn * [r925] Fox/Fox.xcodeproj/project.pbxproj: Update project for XCode 3.0, single arch building 2008-01-01 17:55 vincefn * [r924] ObjCryst/wxCryst/wxCrystal.cpp: Really update Fourier maps... 2008-01-01 00:37 vincefn * [r923] Fox/src/Fox.cpp: Fix display of Fox revision 2008-01-01 00:37 vincefn * [r922] ObjCryst/wxCryst/wxCrystal.cpp: Correctly add calculated Fourier maps. 2007-12-31 22:50 vincefn * [r921] ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.h: Add direct access to profile fitting from powder pattern graph and powder pattern object. 2007-12-31 22:48 vincefn * [r920] ObjCryst/wxCryst/wxCrystal.cpp: Use floor(x+.5) rather than nons-standard round() function 2007-12-29 20:39 vincefn * [r919] ObjCryst/ObjCryst/IO.cpp: Include a revision number in the ObjCryst file, for future use. 2007-12-29 20:37 vincefn * [r918] Fox/src/Fox.cpp: Make About Box modal. Only create wxInternetFSHandler if necessary. 2007-12-29 11:23 vincefn * [r917] ObjCryst/wxCryst/wxCrystal.cpp: Use powers of 2,3,5 to compute an optimal size for the fast Fourier transforms. 2007-12-28 23:53 vincefn * [r916] ObjCryst/wxCryst/wxCrystal.cpp: Optimize Fourier maps resolution depending on unit cell parameters. 2007-12-28 22:23 vincefn * [r915] ObjCryst/wxCryst/wxCrystal.cpp: More thread-safe Fourier maps modifications. 2007-12-26 22:33 vincefn * [r914] ObjCryst/wxCryst/wxCrystal.cpp: Thread-safe Fourier maps modifications. 2007-12-26 22:03 vincefn * [r913] ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxMolecule.cpp: Fix conversion of std::string to wxString 2007-12-24 11:05 vincefn * [r912] ObjCryst/wxCryst/wxCrystal.cpp: Use depth mask also when displaying Fourier maps... 2007-12-23 23:20 vincefn * [r911] ObjCryst/wxCryst/wxCrystal.cpp: Coorectly display wxMiniFrame under windows by adding wxSystemMenu (wx bug). Don't stay on top 2007-12-23 23:08 vincefn * [r910] Fox/src/Fox.cpp: Check for updates in a separate thread. 2007-12-23 19:56 vincefn * [r909] ObjCryst/rules-gnu.mak, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h: Change the user interface for Fourier maps ; add support for calculated, observed and difference Fourier maps, live updated. 2007-12-23 19:44 vincefn * [r908] Fox/src/Fox.cpp: Include mechanism to check for updates, automatically or not. 2007-12-04 22:57 vincefn * [r905] Fox/src/Fox.cpp: 1.7.1.1 2007-12-04 22:56 vincefn * [r904] ObjCryst/ObjCryst/Crystal.cpp: Sanitize distance calculations. Should now also work with all combinations of lattice translations 2007-12-03 21:11 vincefn * [r903] Fox/ChangeLog: 1.7.1 Changelog. 2007-12-03 21:01 vincefn * [r902] ObjCryst/ObjCryst/PowderPattern.cpp: When importing a pattern from a CIF file, only set weight to 1/sigma^2 when _all_ points have been read. 2007-12-03 20:27 vincefn * [r901] Fox/src/Fox.cpp: Fox version 1.7.1. Report statistics with TAU. 2007-12-03 19:49 vincefn * [r900] ObjCryst/ObjCryst/CIF.cpp: Accept DDL2 type tags as if they were DDL1... Back-ported from openbabel. 2007-12-03 19:39 vincefn * [r899] ObjCryst/ObjCryst/Crystal.cpp: Do take into account translations to compute distance tables. 2007-11-06 22:46 vincefn * [r898] ObjCryst/wxCryst/wxMolecule.cpp: Reduce back the number of dihedral angles listed, but give choices about atoms to be rotated. 2007-11-06 21:23 vincefn * [r897] ObjCryst/wxCryst/wxMolecule.cpp: Give more choice to the user to set dihedral angles in the molecule. 2007-10-31 22:08 vincefn * [r896] ObjCryst/wxCryst/wxMolecule.cpp: Make sure frame is displayed with close box also under windows. 2007-10-26 22:00 vincefn * [r895] ObjCryst/wxCryst/wxMolecule.cpp: Allow user to change manually a dihedral angle. 2007-10-25 19:36 vincefn * [r894] ObjCryst/wxCryst/wxMolecule.cpp, ObjCryst/wxCryst/wxMolecule.h: Add user-controlled rotation of atoms around any existing bond 2007-10-25 19:12 vincefn * [r893] ObjCryst/ObjCryst/Molecule.cpp, ObjCryst/ObjCryst/Molecule.h: Move ExpandAtomGroupRecursive() declaration to Molecule.h. 2007-10-25 19:04 vincefn * [r892] ObjCryst/Quirks/Chronometer.h: Use boost for a more precise measure of time. Requires boost/date_time/posix_time/posix_time_types.hpp 2007-09-30 20:58 vincefn * [r891] ObjCryst/wxCryst/wxPowderPattern.cpp: Disable profile fitting after closing the profile fitting window. 2007-09-30 20:42 vincefn * [r890] ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPattern.h, ObjCryst/ObjCryst/ScatteringData.cpp, ObjCryst/ObjCryst/ScatteringData.h: Add a base access (in ScatteringData) to observed intensities. For powder patterns this corresponds to extracted (Le Bail, etc...) intensities. 2007-09-30 20:08 vincefn * [r889] ObjCryst/ObjCryst/SpaceGroup.cpp, ObjCryst/ObjCryst/SpaceGroup.h: Add computing of equivalent reflections from a given structure factor. 2007-09-30 20:02 vincefn * [r888] ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/RefinableObj/RefinableObj.h: Add access functions to objects in registries. 2007-09-30 20:01 vincefn * [r887] ObjCryst/RefinableObj/GlobalOptimObj.cpp: Use min and max delays in seconds between display updates. 2007-07-06 21:49 vincefn * [r886] ObjCryst/Quirks/VFNStreamFormat.cpp: Use a more correct formatting 2007-07-05 22:24 vincefn * [r885] Fox/src/Fox.cpp: Add --cif2pattern option to Fox, auto-generating a powder pattern for every crystal structure loaded from an xml or CIF file. 2007-07-04 22:20 vincefn * [r884] ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/ReflectionProfile.cpp, ObjCryst/wxCryst/wxPowderPattern.cpp: Do not update the display of a powder pattern too quickly. This avoids actually calculating the powder pattern before we got the chance to switch from pseudo-voigt to DE-PV, when using TOF data. 2007-06-22 22:31 vincefn * [r883] ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/ScatteringData.cpp, ObjCryst/wxCryst/wxPowderPattern.cpp: Small changes for a more stable indexing and associated Le Bail extraction. 2007-06-22 22:28 vincefn * [r882] ObjCryst/wxCryst/wxCrystal.cpp: Initial files for FOx Grid, (c) Jan Rohlicek. 2007-06-06 19:26 vincefn * [r879] ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/RefinableObj/LSQNumObj.cpp, ObjCryst/wxCryst/wxPowderPattern.cpp: Better profile-fitting, less verbose. 2007-06-06 19:25 vincefn * [r878] ObjCryst/ObjCryst/ReflectionProfile.cpp: Set default width to 0.01° for pseudo-Voigt. 2007-06-03 20:45 vincefn * [r877] ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPattern.h, ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.h: Allow profile-fitting of diffracting phases, either manually or automatically when indexing. 2007-06-03 20:44 vincefn * [r876] ObjCryst/RefinableObj/LSQNumObj.cpp, ObjCryst/RefinableObj/LSQNumObj.h: Allow LSQ algorithm to work on copies rather than references of parameters, to avoid changing flags for the parameter in the original object. 2007-06-03 20:42 vincefn * [r875] ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/RefinableObj/RefinableObj.h: Allow copying rather than referencing parameters when copying all parameters from one object to another. 2007-05-28 20:53 vincefn * [r874] ObjCryst/RefinableObj/LSQNumObj.cpp: Be less verbose in silent==false mode. Always display "human" values for the report. 2007-05-28 20:51 vincefn * [r873] ObjCryst/ObjCryst/ReflectionProfile.cpp: Force using same formula even for small or no asymmetry. Fix calculation of gaussian asymmetric profile. 2007-05-15 22:58 vincefn * [r872] ObjCryst/wxCryst/wxCryst.cpp, ObjCryst/wxCryst/wxCryst.h: Add WXCrystObjBasic::SetToolTip() as a _virtual_ function, for correct inheritance since wxWindow::SetToolTip() is not virtual... 2007-05-15 21:37 vincefn * [r871] ObjCryst/ObjCryst/Indexing.cpp: In DichoIndexed, fail the dichotomy test if two successive lines have been indexed with a single identical hkl triplet. 2007-05-15 21:22 vincefn * [r870] ObjCryst/wxCryst/wxCryst.cpp, ObjCryst/wxCryst/wxCryst.h, ObjCryst/wxCryst/wxRefinableObj.cpp, ObjCryst/wxCryst/wxRefinableObj.h: Fix use of wxTooltip - on windows, static text widgets do not receive motion events which inhibits tooltips. Overload wxWindow::SetToolTip() to make sure the tooltip is always set to sub-window receiving the motion event (entry fiels, button, ..) 2007-04-28 23:21 vincefn * [r869] ObjCryst/ObjCryst/Indexing.cpp, ObjCryst/ObjCryst/Indexing.h, ObjCryst/wxCryst/wxPowderPattern.cpp: Improve indexing, particularly for triclinic cells. All cells except triclinic work well. 2007-04-17 19:36 vincefn * [r868] ObjCryst/ObjCryst/Indexing.cpp: Fix triclinic indexing 2007-04-16 20:43 vincefn * [r867] ObjCryst/ObjCryst/Indexing.cpp: Faster indexing using more strict limits, better search intervals. 2007-04-13 14:22 vincefn * [r866] ObjCryst/ObjCryst/Indexing.cpp, ObjCryst/wxCryst/wxPowderPattern.cpp: Correct buffer overflow, wrong --iterator, and radiobox vertical display. 2007-04-13 11:31 vincefn * [r865] ObjCryst/ObjCryst/Indexing.cpp, ObjCryst/ObjCryst/Indexing.h, ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.h: Improve indexing - more options & informations passed to the user. 2007-04-10 20:36 vincefn * [r864] ObjCryst/ObjCryst/Indexing.cpp, ObjCryst/ObjCryst/Indexing.h, ObjCryst/wxCryst/wxPowderPattern.cpp: Improve auto-indexing (automatic sweep of crystal systems, faster dichotomy). 2007-04-08 20:22 vincefn * [r863] ObjCryst/ObjCryst/Indexing.cpp, ObjCryst/ObjCryst/Indexing.h, ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.cpp: Improve peak search & auto-indexing. Menu remains hidden by default. 2007-04-07 22:27 vincefn * [r862] ObjCryst/ObjCryst/CIF.cpp, ObjCryst/ObjCryst/CIF.h: Import wavelength from CIF when possible. Correctly import weight/sigma when iobs is _pd_meas_counts_total. 2007-04-01 21:06 vincefn * [r861] ObjCryst/CrystVector/CrystVector.cpp: Correct finding index of maximum when start point>0 2007-03-31 09:25 vincefn * [r860] ObjCryst/ObjCryst/CIF.cpp: Also recognize _pd_meas_2theta_scan as 2theta value in CIF files 2007-03-25 20:59 vincefn * [r859] ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h: Fix editing scattering powers parameters 2007-03-25 19:57 vincefn * [r858] ObjCryst/ObjCryst/PowderPattern.cpp: Correct debugging message 2007-03-12 22:56 vincefn * [r857] ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/ReflectionProfile.cpp: Adapt the number of points for which the profile is calculated for _each_ reflection, instead of extrapolating between the beginning and the end of the pattern. 2007-03-12 20:45 vincefn * [r856] ObjCryst/ObjCryst/ReflectionProfile.cpp: Better handle negative fwhm's. 2007-03-08 23:22 vincefn * [r855] Fox/src/Fox.cpp: Fix reading from gzip-compressed file, correctly change filename when needed. 2007-03-06 23:24 vincefn * [r854] ObjCryst/wxCryst/wxDiffractionSingleCrystal.cpp, ObjCryst/wxCryst/wxDiffractionSingleCrystal.h: Add graph representing Iobs and Icalc as a function of 1/d for single crystal data. 2007-02-28 23:33 vincefn * [r853] Fox/src/Fox.cpp: Set fox version even if __FOXVERSION__ is not set. Correctly add new single crystal structure. 2007-02-25 21:23 vincefn * [r852] ObjCryst/ObjCryst/DiffractionDataSingleCrystal.cpp, ObjCryst/ObjCryst/DiffractionDataSingleCrystal.h: Compute best scale factor on each GetChi2(), not just after each global optimization random move. 2007-02-23 20:24 vincefn * [r851] Fox/ChangeLog, Fox/ObjCryst-Fox.spec: Last changes for 1.7.0 2007-02-23 11:30 vincefn * [r850] Fox/src/Fox.cpp, Fox/src/gnu.mak: Changes for release 1.7.0 : update rpm spec file, release version info, and disabled indexing functions. 2007-02-23 11:30 vincefn * [r849] Fox/ChangeLog, Fox/ObjCryst-Fox.spec, Fox/gnu.mak, ObjCryst/wxCryst/wxPowderPattern.cpp: Changes for release 1.7.0 : update rpm spec file, release version info, and disabled indexing functions. 2007-02-23 11:02 vincefn * [r848] ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.h: Enable different scales for x and y axis in powder pattern graph - using for x either 2Theta/TOF or Q=1/d or Q=1/2d, and fot y either I or sqrt(I) or log10(I) 2007-02-20 22:24 vincefn * [r847] Fox/Fox.sln, Fox/Fox.xcodeproj/project.pbxproj, Fox/ObjCryst-Fox.spec, Fox/gnu.mak, Fox/src/Fox.vcproj, Fox/src/gnu.mak, ObjCryst/CrystVector/gnu.mak, ObjCryst/ObjCryst/ScatteringPower.cpp, ObjCryst/ObjCryst/gnu.mak, ObjCryst/Quirks/gnu.mak, ObjCryst/RefinableObj/gnu.mak, ObjCryst/example/fluorine/gnu.mak, ObjCryst/example/gnu.mak, ObjCryst/example/pbso4/gnu.mak, ObjCryst/gnu.mak, ObjCryst/rules-gnu.mak, ObjCryst/wxCryst/gnu.mak: Use a new directory layout for the Fox/ObjCryst++ distribution. All libraries are available from the top directory and respect the objcryst subversion layout, i.e. with Fox and ObjCryst in the same directory - allows updating using 'svn update' from the top directory. 2007-02-11 20:38 vincefn * [r846] CVSROOT, Fox/src-doc: Remove obsolete directories 2007-02-07 19:29 vincefn * [r845] Fox/src/Fox.cpp: Release version 1.7.0 2007-02-05 22:36 vincefn * [r844] ObjCryst/ObjCryst/CIF.cpp, ObjCryst/ObjCryst/SpaceGroup.cpp, ObjCryst/wxCryst/wxCrystal.cpp: Use Hermann-Mauguin symbol rather than Hall, when possible (avoid symbols such as with a <"> in the middle..) 2007-01-22 23:50 vincefn * [r843] ObjCryst/ObjCryst/Crystal.cpp: Correctly take into account distances >10 Angstroems (not calculated) for CIF and text output 2007-01-19 22:13 vincefn * [r842] ObjCryst/ObjCryst/UnitCell.cpp: Correct interpretation of trigonal cells, using a default hexagonal setting, and user-chosen rhomboedral setting if the ":R" extension is used (for spacegroups 146, 148, 155, 160, 161, 166 & 167 only). 2007-01-10 23:26 vincefn * [r841] ObjCryst/ObjCryst/Indexing.cpp: Use reverse_iterator instead of const_reverse_iterator to fix compilation with Xcode. 2007-01-09 23:46 vincefn * [r840] ObjCryst/ObjCryst/Crystal.cpp: Do not count atoms several times in distance table. 2007-01-09 23:29 vincefn * [r839] ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxMolecule.cpp, ObjCryst/wxCryst/wxPowderPattern.cpp: Fixes for wxWidgets 2.8.0 - include wx/notebook.h, and use wxWIndow::SetLabel() instead of SetTitle() 2007-01-09 23:27 vincefn * [r838] ObjCryst/rules-gnu.mak: Add newmat to list of linked libraries. 2007-01-09 23:27 vincefn * [r837] ObjCryst/ObjCryst/PowderPattern.cpp: Use the correct number of reflections for integrated intensities, i.e. those for which the profile has actually been computed. 2007-01-08 21:52 vincefn * [r836] ObjCryst/rules-gnu.mak: Add "-I/usr/X11R6/include" 2007-01-07 23:25 vincefn * [r835] ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/Crystal.h, ObjCryst/ObjCryst/ScatteringData.cpp, ObjCryst/ObjCryst/SpaceGroup.cpp, ObjCryst/ObjCryst/SpaceGroup.h: Correct interatomic distance table calculations, store floating point symmetry operations in the spacegroup object. 2007-01-04 20:53 vincefn * [r834] Fox/src/gnu.mak: Require newmat for Fox compilation, as it is used for lsq during auto-indexing. 2006-12-23 16:09 vincefn * [r833] ObjCryst/ObjCryst/Indexing.cpp, ObjCryst/ObjCryst/Indexing.h, ObjCryst/wxCryst/wxPowderPattern.cpp: In Score(), make sure to stop increasing h,k,l indices only when d2 is increasing with k or l (for cells with angles !=90°). Allow user to supply both minimum depth and minimum score to report a solution. Do not report any solution in dicvol if one has been found deeper. 2006-12-23 16:06 vincefn * [r832] ObjCryst/ObjCryst/PowderPattern.cpp: Use width/2 as sigma on peak position. 2006-12-23 02:03 vincefn * [r831] ObjCryst/ObjCryst/PowderPattern.cpp: Remove use of sigma for peak detection. 2006-12-23 01:50 vincefn * [r830] ObjCryst/ObjCryst/Indexing.cpp: Correct dmax*1.05 in Score(), and fix size of stopOnDepth vector. 2006-12-22 22:58 vincefn * [r829] ObjCryst/ObjCryst/Indexing.cpp, ObjCryst/ObjCryst/Indexing.h, ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.cpp: Allow user to specify the score and dicvol depth on which to stop the indexing. 2006-12-20 00:01 vincefn * [r828] ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.cpp: Correctly create reflection profiles. 2006-12-19 23:35 vincefn * [r827] ObjCryst/wxCryst/wxPowderPattern.cpp: Correctly auto-initialize & display double-exponential profile with TOF data. 2006-12-19 23:12 vincefn * [r826] ObjCryst/ObjCryst/PowderPattern.cpp: Correct isnan for win32.. 2006-12-19 22:35 vincefn * [r825] ObjCryst/ObjCryst/PowderPattern.cpp: Avoid NaN & infinite scale factors. 2006-12-18 21:10 vincefn * [r824] Fox/src/Fox.cpp: Correctly recognize compressed (.xml.gz) files when loading them from the top menu. 2006-12-18 20:38 vincefn * [r823] ObjCryst/ObjCryst/PowderPattern.cpp: Only compute really useful reflection profiles, below sin(theta)/lambda, and recompute profiles as needed. 2006-12-18 20:07 vincefn * [r822] Fox/src/Fox.cpp: When asked to close, just remove all objects, don't exit Fox. 2006-12-18 19:50 vincefn * [r821] ObjCryst/ObjCryst/Atom.cpp: Do not re-initialize refinable parameter list if they are already declared. 2006-12-17 22:35 vincefn * [r820] ObjCryst/wxCryst/wxPowderPattern.cpp: Update display after auto-selecting DE-PV when adding a crystalline phase. 2006-12-17 22:30 vincefn * [r819] ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPattern.h, ObjCryst/ObjCryst/ReflectionProfile.cpp, ObjCryst/ObjCryst/ReflectionProfile.h, ObjCryst/wxCryst/wxPowderPattern.cpp: Limit generated list of reflections to d_hkl>0.5A (stol<1), to avoid too large number of reflections e.g. for high resolution TOF data. Automatically choose DE-PV profile for TOF. Update unit cell in DE-PV profile object when changing crystal. 2006-12-17 00:17 vincefn * [r818] ObjCryst/wxCryst/wxPowderPattern.cpp: Move PSI format in menu with the rest of neutron data formats. 2006-12-17 00:11 vincefn * [r817] ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.cpp: Fix background computation when using TOF data. Fix order when importing gsas TOF data. Various fixes for automatic Bayesian background, updating the display of interpolation points,... 2006-12-16 09:18 vincefn * [r816] Fox/src/Fox.vcproj: Update vcproj file, including cif.cpp and indexing.cpp files. 2006-12-16 09:06 vincefn * [r815] ObjCryst/ObjCryst/PowderPattern.cpp: Correctly initialize min intensity when searching for peaks. 2006-12-16 08:51 vincefn * [r814] ObjCryst/ObjCryst/PowderPattern.cpp: Fix out-of-bound vector access. 2006-12-16 01:09 vincefn * [r813] ObjCryst/ObjCryst/Indexing.cpp: Fix std c++ errors for compilation. 2006-12-16 00:32 vincefn * [r812] ObjCryst/ObjCryst/Indexing.cpp, ObjCryst/ObjCryst/Indexing.h, ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPattern.h, ObjCryst/ObjCryst/bc32.mak, ObjCryst/ObjCryst/gnu.mak, ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.h: Add auto-indexing algorithms (dicvol, differential evolution) and graphical interface, all still experimental... Add import of GSAS powder pattern data with bintype=RALF and TYPE=ALT for Isis data. 2006-12-09 22:36 vincefn * [r811] ObjCryst/ObjCryst/CIF.cpp: When no symbol is given, use the labels listed in the cif file to guess the atom symbol. 2006-11-17 20:04 vincefn * [r810] Fox/src/Fox.cpp: Force correct extension of filename (.xml or .xml.gz) 2006-11-14 20:32 vincefn * [r809] ObjCryst/ObjCryst/Crystal.cpp: Correctly compute interatomic distances (and therefore dynamical occupancy correction), even when parallelepipedic asymmetric unit lower corner is not (0,0,0). 2006-11-13 23:57 vincefn * [r808] ObjCryst/ObjCryst/CIF.cpp, ObjCryst/ObjCryst/CIF.h: Update CIF reading, not line-by-line anymore but directly using the stream. Allows better parsing. 2006-11-12 10:43 vincefn * [r807] Fox/Fox-Info.plist, Fox/Fox.xcodeproj/project.pbxproj: Update XCode project files for XCode 2.4.1. Added CIF.cpp and ci_string.cpp. 2006-11-12 01:42 vincefn * [r806] Fox/src/Fox.cpp: Allow importing powderCIF files, and auto-create powder pattern from it. 2006-11-12 01:40 vincefn * [r805] ObjCryst/ObjCryst/CIF.cpp, ObjCryst/ObjCryst/CIF.h, ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPattern.h, ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.h: Add functions to read powderCIF files, and extract the pattern from it. Some functions for peak finding are also added (menu is commented out). Fixes for CIF reading of quoted and semicolon text fields. 2006-11-11 20:29 vincefn * [r804] Fox/src/Fox.cpp: Add support to read CIF: added a CIF and a CIFData classes to extract data from Crystallographic Information File. Allows creating a Crystal structure from the CIF data. Also added a case insensitive string class. 2006-11-11 20:28 vincefn * [r803] ObjCryst/ObjCryst/CIF.cpp, ObjCryst/ObjCryst/CIF.h, ObjCryst/ObjCryst/bc32.mak, ObjCryst/ObjCryst/gnu.mak, ObjCryst/Quirks/bc32.mak, ObjCryst/Quirks/ci_string.cpp, ObjCryst/Quirks/ci_string.h, ObjCryst/Quirks/gnu.mak: Add support to read CIF: added a CIF and a CIFData classes to extract data from Crystallographic Information File. Allows creating a Crystal structure from the CIF data. Also added a case insensitive string class. 2006-11-09 22:33 vincefn * [r802] ObjCryst/ObjCryst/SpaceGroup.cpp: Allow supplying Hall symbol for spacegroups. 2006-10-29 08:16 vincefn * [r801] ObjCryst/ObjCryst/DiffractionDataSingleCrystal.cpp, ObjCryst/ObjCryst/DiffractionDataSingleCrystal.h, ObjCryst/ObjCryst/IO.cpp, ObjCryst/wxCryst/wxDiffractionSingleCrystal.cpp: Add the ability to use data with observed intensities from groups of reflections, supplied by the user. Also, save the scale factor parameter so that it is correctly restored when reloading an xml file or browsing solutions from multiple runs. 2006-10-29 06:29 vincefn * [r800] Fox/src/Fox.cpp: Change view to correct notebook page each time a top-level object is created. For single crystal data, auto-select the crystal structure if only one is available. 2006-10-23 21:34 vincefn * [r799] ObjCryst/CrystVector/CrystVector.cpp, ObjCryst/CrystVector/CrystVector.h: Add search for index of maximum or minimum in a vector, with optionnaly supplied range of indices. Add Savitzky-Golay smoothing (incl. 1st and 2nd derivatives). 2006-10-23 20:29 vincefn * [r798] ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxPowderPattern.cpp: Correct initial text for popup menus, when preferences lead to non-default values. 2006-10-19 20:43 vincefn * [r797] ObjCryst/wxCryst/wxMultiGraph.cpp, ObjCryst/wxCryst/wxPowderPattern.cpp: Larger font for graphs legends on msw. 2006-10-19 20:05 vincefn * [r796] Fox/src/Fox.cpp: Handle compressed xml files when loading files on startup 2006-10-17 21:44 vincefn * [r795] ObjCryst/wxCryst/wxPowderPattern.cpp: Correct automatic opening of powder pattern graph... 2006-10-17 21:23 vincefn * [r794] ObjCryst/wxCryst/wxCryst.cpp: Use wxWindow::Freeze() and Thaw() during BottomLayout to speed up drawing, particularly for windows. 2006-10-17 21:22 vincefn * [r793] ObjCryst/wxCryst/wxPowderPattern.cpp: Enable auto-opening the powder pattern graph, also on windows (kludge needed ?) 2006-10-17 19:27 vincefn * [r792] ObjCryst/wxCryst/wxPowderPattern.cpp: Allow opening the graph window when there are no points - incidentally, enable auto-opening the powder pattern graph. 2006-10-16 21:49 vincefn * [r791] Fox/src/Fox.cpp: Correct dialog style for preferences. 2006-10-16 20:14 vincefn * [r790] ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxPowderPattern.cpp: Add preferences. 2006-10-16 20:11 vincefn * [r789] Fox/src/Fox.cpp: Add GUI for editing preferences. Plus a few cleanups.. 2006-10-14 14:28 vincefn * [r788] Fox/src/Fox.cpp: Include wx/config.h 2006-10-13 22:43 vincefn * [r787] Fox/src/Fox.cpp: Enable Preferences (configuration). Allow compressed (gzipp'ed) xml files. 2006-10-13 22:41 vincefn * [r786] ObjCryst/ObjCryst/IO.cpp, ObjCryst/ObjCryst/IO.h: Added stream reading/saving variant to XMLCrystFileSaveGlobal and XMLCrystFileLoadAllObject. 2006-10-05 21:50 vincefn * [r785] ObjCryst/ObjCryst/SpaceGroup.cpp, ObjCryst/ObjCryst/SpaceGroup.h, ObjCryst/ObjCryst/UnitCell.cpp: Correct interpretation of rhombohedral/hexagonal cell choice. 2006-10-01 20:08 vincefn * [r784] ObjCryst/ObjCryst/ScatteringData.cpp, ObjCryst/ObjCryst/ScatteringPower.cpp, ObjCryst/wxCryst/wxDiffractionSingleCrystal.cpp: Enable electron diffraction for single crystal data. 2006-09-03 22:25 vincefn * [r783] ObjCryst/wxCryst/wxCryst.cpp, ObjCryst/wxCryst/wxCryst.h, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxDiffractionSingleCrystal.cpp, ObjCryst/wxCryst/wxGlobalOptimObj.cpp, ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxScatterer.cpp: Fix size of object's names. Replace spectrum by pattern in wxPowderPattern. 2006-08-03 20:30 vincefn * [r782] Fox/gnu.mak: Add --disable-clipboard to fix compilation on some linux distributions (redhat 9 ?) 2006-08-02 21:30 vincefn * [r781] ObjCryst/wxCryst/wxCryst.cpp: Fix background colour for wxGTK with GTK < 2.x 2006-07-27 09:52 vincefn * [r780] ObjCryst/rules-gnu.mak: Removed -lXmu for linking, which should not be needed any more due to the use of freeglut. Use GL_FLAGS= and not GL_FLAGS:= to have a correct include path for static libraries... 2006-07-02 23:49 vincefn * [r779] ObjCryst/wxCryst/wxCrystal.cpp: Add the ability to import a list of atoms with their symbol and reduced coordinates. 2006-05-16 19:24 vincefn * [r778] Fox/macosx.mak: Switch from CVS to SVN. 2006-05-13 23:58 vincefn * [r777] ObjCryst/ObjCryst/ZScatterer.cpp: Fix debug message. 2006-05-13 23:57 vincefn * [r776] ObjCryst/ObjCryst/Crystal.cpp: In the CIF output, only announce the list of excluded atoms if there actually is at least 1 atom excluded. 2006-05-13 23:55 vincefn * [r775] ObjCryst/ObjCryst/Molecule.cpp: Decrease size of scattering component list when removing an atom. 2006-05-13 23:53 vincefn * [r774] ObjCryst/ObjCryst/ScatteringPower.cpp, ObjCryst/ObjCryst/ScatteringPower.h: Add ScatteringComponentList::operator-- 2006-04-15 20:29 vincefn * [r773] Fox/gnu.mak: Switch Makefile commands from cvs to svn. 2006-04-15 20:22 vincefn * [r772] Fox/gnu.mak: Update for compilation with wxGTK-2.6.3. Also update rpm build commands. 2006-04-15 20:08 vincefn * [r771] Fox/Fox.xcodeproj/project.pbxproj: Fix compilation for G4 (disable auto-vectorization). 2006-04-04 18:43 vincefn * [r770] ObjCryst/ObjCryst/ScatteringCorr.cpp: Correct polarization factor, and compute cosine only once. 2006-02-27 10:06 vincefn * [r769] Fox/Fox.sln, Fox/src/Fox.vcproj: Add visual c++ 2005 express edition project and solution files. Fix corrupted icon file. 2006-02-27 09:38 vincefn * [r768] ObjCryst/wxCryst/wxCrystal.cpp: string -> wxString fix for compilation on windows. 2006-02-25 23:19 vincefn * [r767] ObjCryst/ObjCryst/ZScatterer.cpp, ObjCryst/ObjCryst/ZScatterer.h, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxMolecule.cpp: Add export of ZScatterer objects to a z-matrix format using atom names rather than indices to refer to bond / bond angle / dihedral angle atoms. Also added import/export of Molecule from/to such a z-matrix. 2006-02-25 22:17 vincefn * [r766] ObjCryst/wxCryst/MC.cpp, ObjCryst/wxCryst/MC.h, ObjCryst/wxCryst/MCTable.h, ObjCryst/wxCryst/mpVector.cpp, ObjCryst/wxCryst/mpVector.h: Add Michael Y. Polyakov files for Fourier maps display, finally in the SVN repository. 2006-02-21 21:29 vincefn * [r765] ObjCryst/RefinableObj/GlobalOptimObj.cpp: Correctly erase temporary parameter set at the end of a SA run. 2006-02-21 21:25 vincefn * [r764] ObjCryst/CrystVector/CrystVector.cpp: Do not (wrongly) compute determinant when inverting matrix. 2006-02-11 20:13 vincefn * [r763] ObjCryst/ObjCryst/PowderPattern.cpp: Correctly delete the reflection profile. 2006-02-11 20:11 vincefn * [r762] ObjCryst/ObjCryst/ScatteringData.cpp, ObjCryst/ObjCryst/ScatteringData.h: Nifty initialization and deletion of tabulated sine, cosine and exp tables. 2006-02-11 20:10 vincefn * [r761] ObjCryst/ObjCryst/SpaceGroup.cpp: Correctly delete cctbx spacegroup object. 2006-01-26 19:30 vincefn * [r760] ObjCryst/wxCryst/wxCrystal.cpp: Only initialize (free)glut once, when opengl window is closed/reopened. 2006-01-05 20:26 vincefn * [r759] ObjCryst/wxCryst/wxCrystal.cpp: Validate user input before importing a z-matrix. 2005-12-22 20:13 vincefn * [r758] ObjCryst/wxCryst/wxPowderPattern.cpp: Add tooltips. 2005-12-20 22:51 vincefn * [r757] ObjCryst/ObjCryst/ScatteringData.cpp: Recompute geometrical structure factor when the *used* number of reflections has changed. 2005-12-20 21:12 vincefn * [r756] ObjCryst/ObjCryst/IO.cpp: Use X-Ray tube name only if there is actually one given. 2005-12-19 22:13 vincefn * [r755] Fox/src/gnu.mak, ObjCryst/CrystVector/gnu.mak, ObjCryst/ObjCryst/gnu.mak, ObjCryst/Quirks/gnu.mak, ObjCryst/RefinableObj/gnu.mak, ObjCryst/wxCryst/gnu.mak: Remove old ($objectfile).gcda ($objectfile).gcno when compiling with profile=2. 2005-12-11 19:46 vincefn * [r754] ObjCryst/rules-gnu.mak: Enable profile feedback directed optimizations with gcc. First compile using "make profile=2", then run a few typical optimizations, then "make clean" and "make profile=3". Gain around 10% on speedtest. "make profile=1" will compile using the tau profiling package. 2005-12-08 19:39 vincefn * [r753] Fox/macosx.mak: Correct "all" and "update" targets. 2005-12-07 21:43 vincefn * [r752] ObjCryst/ObjCryst/ScatteringPower.cpp, ObjCryst/ObjCryst/ScatteringPower.h: Remove static global list of scattering powers. 2005-12-01 20:15 vincefn * [r751] ObjCryst/rules-gnu.mak: Update rules with correct search paths, plus commented out compile flags to compile with auto-vectorization. 2005-11-27 22:02 vincefn * [r750] ObjCryst/ObjCryst/ScatteringData.cpp: Change declaration for compilation with gcc 3.3 2005-11-27 21:47 vincefn * [r749] Fox/gnu.mak: Disable warnings when building freeglut, enable both gtk1 and gtk2 for wxWidgets. 2005-11-25 19:59 vincefn * [r748] ObjCryst/wxCryst/wxCrystal.cpp: Correctly initialize glut. 2005-11-25 19:59 vincefn * [r747] Fox/gnu.mak, ObjCryst/rules-gnu.mak: Compile wxWidgets and freeglut as static libraries by default, to lower dependencies. 2005-11-22 23:03 vincefn * [r746] ObjCryst/ObjCryst/SpaceGroup.cpp: Avoid re-initializing spacegroup. 2005-11-13 19:39 vincefn * [r744] ObjCryst/CrystVector/CrystVector.cpp, ObjCryst/ObjCryst/General.h, ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/ScatteringData.cpp: Add "restrict" keyword to independent pointers, to enable auto-vectorization. Also make sure that loop boundaries are constant for loops to be vectorized. 2005-11-11 22:12 vincefn * [r743] Fox/Fox.xcodeproj/project.pbxproj, Fox/macosx.mak: Update Makefile and XCode project for G5 target. 2005-11-11 21:18 vincefn * [r742] Fox/Fox.xcodeproj/project.pbxproj, Fox/macosx.mak: Update XCode project (now with XCode 2.2, but should work with 2.1). Update Makefile. 2005-11-10 23:01 vincefn * [r741] ObjCryst/ObjCryst/Molecule.cpp, ObjCryst/ObjCryst/Molecule.h, ObjCryst/wxCryst/wxMolecule.cpp, ObjCryst/wxCryst/wxMolecule.h: Added export to z-matrix from a Molecule. 2005-11-07 20:06 vincefn * [r740] ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/IO.cpp, ObjCryst/ObjCryst/ScatteringData.cpp, ObjCryst/ObjCryst/ScatteringPower.cpp, ObjCryst/ObjCryst/ScatteringPower.h, ObjCryst/wxCryst/wxCrystal.cpp: Add the ability to use "Ghost" atoms using Maximum Likelihood - they have an unknown position, and only contribute to the variance of the structure factor, not to the modulus. 2005-11-06 14:09 vincefn * [r739] ObjCryst/ObjCryst/PowderPatternBackgroundBayesianMinimiser.cpp: Use explicit type for log() to compile with VC++. 2005-11-06 14:04 vincefn * [r738] ObjCryst/ObjCryst/Molecule.cpp: Correct typo (extra Molecule::) 2005-11-06 13:17 vincefn * [r737] Fox/macosx-wxgtk.mak, Fox/macosx.mak, Fox/src/macosx.mak, ObjCryst/rules-macosx-wxgtk.mak, ObjCryst/rules-macosx.mak: Switch to XCode rather than Makefile building, keep macosx.mak for command-line control of XCode and disk image generation. 2005-11-06 01:24 vincefn * [r736] Fox/Fox.xcodeproj/project.pbxproj: Fixed configuration Aqua-G4 for target NoGUI, cctbx, newmat. 2005-11-06 01:02 vincefn * [r735] Fox/Fox.xcodeproj/project.pbxproj: Update targets and configurations. Add NoGUI target. 2005-11-06 00:35 vincefn * [r734] ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPattern.h, ObjCryst/wxCryst/wxPowderPattern.cpp: Sort the background points, taking into account the type of radiation (TOF...) only when it is safe to do so (the powder pattern and the radiation must have been defined first). Also, update display when needed. 2005-11-04 19:39 vincefn * [r733] Fox/src/Fox.cpp: Enable direct loading of file without "-i", i.e. "Fox pbso4.xml", for a more natural use from OS. 2005-11-03 23:48 vincefn * [r732] ObjCryst/ObjCryst/Molecule.cpp: Add VFN_DEBUG_EXIT debug message. 2005-11-03 23:45 vincefn * [r731] ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.h: Add a grid for background point edition. 2005-11-03 23:44 vincefn * [r730] ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPattern.h: Add const access to points. In PowderPatternBackground::SetInterpPoints(...), make sure the points are sorted in ascending order of the pattern's pixels. 2005-11-03 23:43 vincefn * [r729] ObjCryst/RefinableObj/Simplex.cpp: Correctly restore best configuration. 2005-11-03 19:48 vincefn * [r728] ObjCryst/ObjCryst/IO.cpp, ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPattern.h, ObjCryst/ObjCryst/PowderPatternBackgroundBayesianMinimiser.cpp: Faster Bayesian minimization of background, and better use of the CubicSpline. 2005-11-03 19:38 vincefn * [r727] ObjCryst/RefinableObj/Simplex.cpp: Exit optimization if the worst node becomes too close to the average node. 2005-11-03 19:31 vincefn * [r726] ObjCryst/ObjCryst/Molecule.cpp, ObjCryst/ObjCryst/Molecule.h, ObjCryst/wxCryst/wxMolecule.cpp: Correct edition of dihedral and rigid groups entries. Provide a direct access to the rigid groups. 2005-11-03 19:20 vincefn * [r725] ObjCryst/CrystVector/CrystVector.cpp, ObjCryst/CrystVector/CrystVector.h: Added a default constructor to CubicSpline, along with InitSpline(...) functions. Also, added a function to get the spline value for a vector of coordinates. 2005-11-01 10:55 vincefn * [r724] Fox/Fox.xcodeproj/project.pbxproj: Add Fox-NoGUI target (shell application). 2005-10-31 23:06 vincefn * [r723] Fox/Fox.xcodeproj/project.pbxproj: Update Xcode project. 2005-10-30 23:17 vincefn * [r722] Fox/Fox.xcodeproj/project.pbxproj: Update achitecture-specific compile flags. 2005-10-30 22:47 vincefn * [r721] Fox/Fox-Info.plist, Fox/Fox.xcodeproj, Fox/Fox.xcodeproj/project.pbxproj, Fox/src/Fox.icns: Added Xcode (>=2.1) project files for MacOS X compilation. 2005-10-30 00:41 vincefn * [r720] Fox/src/Fox.cpp: Enable command-line argument for multiple-runs refinement, with statistics. 2005-10-29 15:00 vincefn * [r719] ObjCryst/ObjCryst/Crystal.cpp: Do not call BeginOptimization() twice. 2005-10-29 14:57 vincefn * [r718] ObjCryst/ObjCryst/Molecule.cpp, ObjCryst/ObjCryst/Molecule.h: Faster algorithm to determine when stretch mode are breaking rigid groups or bond lengths, bond angles and dihedral angles. Only uses derivatives if necessary. 2005-10-29 14:46 vincefn * [r717] ObjCryst/wxCryst/wxZScatterer.cpp: Return after last debug message. 2005-10-29 14:43 vincefn * [r716] ObjCryst/RefinableObj/GlobalOptimObj.cpp, ObjCryst/RefinableObj/GlobalOptimObj.h, ObjCryst/wxCryst/wxGlobalOptimObj.cpp: Add access to the XMLAutoSave option and to the best cost. 2005-10-27 22:09 vincefn * [r715] ObjCryst/RefinableObj/GlobalOptimObj.cpp: Update best cost at the end of the run. 2005-10-27 22:07 vincefn * [r714] ObjCryst/RefinableObj/RefinableObj.cpp: Correctly propagate the clock value when using RefinableObjClock::operator= 2005-10-24 21:36 vincefn * [r713] ObjCryst/RefinableObj/RefinableObj.cpp: Avoid executing twice RefinableObj::BeginOptimization and RefinableObj::EndOptimization 2005-10-24 21:34 vincefn * [r712] ObjCryst/wxCryst/wxMolecule.cpp: Enable direct editing of the rigid group table. 2005-10-18 20:07 vincefn * [r711] ObjCryst/wxCryst/wxPowderPattern.cpp: Really reduce number of hkl labels & ticks displayed. 2005-10-18 19:46 vincefn * [r710] ObjCryst/ObjCryst/Molecule.cpp, ObjCryst/ObjCryst/Molecule.h, ObjCryst/wxCryst/wxMolecule.cpp: Click Molecule::mClockAtomPosition every time an atom is moved. 2005-10-18 19:16 vincefn * [r709] ObjCryst/ObjCryst/Molecule.cpp, ObjCryst/ObjCryst/Molecule.h: Differentiate MolBond/MolBondAngle/MolDihedralAngle::GetLogLikelihood() and GetLogLikelihood(bool,bool). 2005-10-17 20:31 vincefn * [r708] ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h: Add bond valence calculations output to Crystal::Print(...). Remove extra functions in WXCrystal. 2005-10-17 18:52 vincefn * [r707] ObjCryst/ObjCryst/Molecule.cpp, ObjCryst/ObjCryst/Molecule.h, ObjCryst/wxCryst/wxMolecule.cpp: Enabled StretchModeTwist modes. 2005-10-16 20:09 vincefn * [r706] ObjCryst/RefinableObj/RefinableObj.h: Fix declaration order. 2005-10-16 20:08 vincefn * [r705] ObjCryst/ObjCryst/Molecule.cpp, ObjCryst/ObjCryst/Molecule.h, ObjCryst/wxCryst/wxMolecule.cpp: Better respect for restraints, using LLK calculations (including derivatives). 2005-10-12 22:53 vincefn * [r704] ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h, ObjCryst/wxCryst/wxScatteringPower.cpp: Added a window to display all properties of scattering powers, including anti-bump and bond valence parameters. 2005-10-12 22:31 vincefn * [r703] ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/Crystal.h, ObjCryst/ObjCryst/IO.cpp: Change interface to bond valence parameters. 2005-10-11 21:52 vincefn * [r702] ObjCryst/ObjCryst/ScatteringPower.cpp, ObjCryst/ObjCryst/ScatteringPower.h: Add ScatteringPower::SetMaximumLikelihoodPositionError(...). 2005-10-11 21:52 vincefn * [r701] ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/Crystal.h, ObjCryst/ObjCryst/IO.cpp: Change interface to anti-bump and bond valence parameters. Now anti-bump refer not to pairs of elements but to pairs of scattering powers, i.e. if there are two Fe scattering powers, they have different antibump parameters, same as for bond valence paramaters. 2005-10-08 19:23 vincefn * [r700] ObjCryst/ObjCryst/ZScatterer.cpp, ObjCryst/RefinableObj/GlobalOptimObj.cpp, ObjCryst/wxCryst/wxRefinableObj.cpp, ObjCryst/wxCryst/wxScatterer.cpp, ObjCryst/wxCryst/wxScatteringPower.cpp: Decrease verbosity. 2005-10-08 19:14 vincefn * [r699] ObjCryst/ObjCryst/Molecule.cpp, ObjCryst/wxCryst/wxZScatterer.cpp: Support for large molecules: faster import from Fenske-Hall z-matrix, switch to wireframe display for more than 100 atoms. 2005-10-06 20:19 vincefn * [r698] ObjCryst/ObjCryst/ScatteringData.cpp: Correctly get second wavelength for X-ray tubes. 2005-10-02 18:50 vincefn * [r697] ObjCryst/ObjCryst/Molecule.cpp: Enabled the third flexibility option for a Molecule (automatic restraints - strict). Decrease verbosity when not in debug mode. 2005-10-01 11:27 vincefn * [r696] Fox/src/Fox.cpp: Change window title & splash screen formatting to compile with VC++... 2005-10-01 09:30 vincefn * [r695] Fox/src/Fox.cpp: Update version. More graceful exit if compiled with wxWidgets but does not use the GUI. 2005-09-30 22:57 vincefn * [r694] ObjCryst/ObjCryst/ScatteringData.cpp, ObjCryst/ObjCryst/ScatteringData.h: Correctly compute multiplicity for acentric reflections when ignoring f". Also, systematically compute the multiplicity associated with each reflection, even if it is not used. 2005-09-30 22:34 vincefn * [r693] ObjCryst/wxCryst/wxPowderPattern.cpp: Avoid minimum 2theta below 1.0, when using simulation mode. 2005-09-29 22:09 vincefn * [r692] ObjCryst/wxCryst/wxMolecule.cpp: Use string::c_str() to convert std::string to wxString (done automatically with gcc, but requires the c_str() for VC++...). 2005-09-29 19:10 vincefn * [r691] ObjCryst/ObjCryst/Molecule.cpp, ObjCryst/ObjCryst/Molecule.h, ObjCryst/wxCryst/wxCryst.cpp, ObjCryst/wxCryst/wxCryst.h, ObjCryst/wxCryst/wxMolecule.cpp, ObjCryst/wxCryst/wxMolecule.h, ObjCryst/wxCryst/wxRefinableObj.cpp, ObjCryst/wxCryst/wxZScatterer.cpp: Major update to the Molecule object, which now uses "stretch modes" changing either torsion, bond angle or bond length. Also, derivative calculations (of the atomic positions and the log(likelihood) of individual restraints) are now calculated to determine conflicts between restraints. The wxWidgets graphical interface now uses a grid layout, for atoms and all restraints, which is much faster. wxWidgets >= 2.6 is required. 2005-09-13 22:11 vincefn * [r690] ObjCryst/wxCryst/wxMolecule.cpp: Do not call BottomLayout in the WXMolAtom, WXMolBond, WXMolBondAngle and WXMolDihedralAngle constructors, to reduce number of Layouts when loading a Molecule. The WXMolecule object will call the Layout. Also, increase initial size for bond/bond angle/dihedral angle windows. 2005-09-12 19:41 vincefn * [r689] ObjCryst/ObjCryst/Molecule.cpp: Correct calculation of absolute dihedral angle, and the related log(likelihood) 2005-09-02 18:47 vincefn * [r688] ObjCryst/wxCryst/wxPowderPattern.cpp: Only display the first 100 labels (per phase). 2005-09-01 23:44 vincefn * [r687] ObjCryst/wxCryst/wxPowderPattern.cpp: Correct label positions 2005-09-01 21:27 vincefn * [r686] ObjCryst/ObjCryst/PowderPattern.cpp: Safe compute of integrated Chi^2 cumul, when there are no crystalline phases, and therefore no integration areas [the Chi^2 cumul is then null]. 2005-08-19 21:46 vincefn * [r685] ObjCryst/ObjCryst/PowderPattern.cpp: Small fix for TOF data. 2005-08-14 21:26 vincefn * [r684] ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h: Add menu entries to show either the full unit cell or the asymmetric unit cell (+0.1) 2005-08-14 07:57 vincefn * [r683] ObjCryst/wxCryst/wxMultiGraph.cpp: Reduce number of tick labels. 2005-08-14 07:56 vincefn * [r682] ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPattern.h, ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.h: Add computation of cumulative Chi^2, and display it in the graph. 2005-08-13 14:54 vincefn * [r681] ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxPowderPattern.cpp: Restrict some update menus when objects are being refined. 2005-08-13 14:23 vincefn * [r680] Fox/gnu.mak: Updated "dist" target. Added target to switch from anonymous to ssh-based cvs access. 2005-08-13 14:13 vincefn * [r679] ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h, ObjCryst/wxCryst/wxRefinableObj.cpp: Use a wxCondition to update the OpenGL display list from a background thread. Do not update titles/spacegroup name when being refined. 2005-08-13 14:11 vincefn * [r678] ObjCryst/wxCryst/wxMultiGraph.cpp: Correctly rescale taking into account *all* graphs when adding a new graph. 2005-08-13 12:54 vincefn * [r677] ObjCryst/RefinableObj/Tracker.cpp: Do not update the display of a MainTracker whenever values are added. 2005-08-13 12:53 vincefn * [r676] ObjCryst/ObjCryst/ScatteringData.cpp: Do not acess beyond mSinThetaLambda vector size. 2005-08-13 10:10 vincefn * [r675] ObjCryst/CrystVector/CrystVector.cpp: Removed the debugging CRYSTVECTOR_MEM_CHANGE macro, valgrind being much better for memory debugging. 2005-08-13 09:34 vincefn * [r674] ObjCryst/ObjCryst/ZScatterer.cpp: Make sure random move is done. 2005-08-12 19:29 vincefn * [r673] Fox/gnu.mak: Added "dist" and "rpm" targets. 2005-08-12 19:08 vincefn * [r672] ObjCryst/Quirks/VFNStreamFormat.cpp, ObjCryst/Quirks/VFNStreamFormat.h: Small fixes (std namespace, friend declarations) for ISO c++ compliance - no more friends, all members are public. 2005-07-26 21:50 vincefn * [r671] ObjCryst/ObjCryst/ScatteringData.cpp: Use cctbx to generate the list of reflection (either in the reciprocal space ASU or full space). 2005-07-25 22:16 vincefn * [r670] ObjCryst/RefinableObj/GlobalOptimObj.cpp, ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/wxCryst/wxCryst.cpp, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxGlobalOptimObj.cpp, ObjCryst/wxCryst/wxRefinableObj.cpp: Change mutex locking behaviour. 2005-07-25 22:01 vincefn * [r669] ObjCryst/wxCryst/wxCrystal.cpp: Show display limits in 3D Crystal view. 2005-07-25 21:58 vincefn * [r668] ObjCryst/ObjCryst/Colours.h: Add #ifdef to safely include several times this header. 2005-07-23 22:15 vincefn * [r667] ObjCryst/wxCryst/wxPowderPattern.cpp: Do not try to display graph if there are no observed or calculated points. 2005-07-23 22:10 vincefn * [r666] ObjCryst/wxCryst/wxCrystal.cpp: Fix #include of GLUT for MacOSX when using wxMac. 2005-07-23 22:08 vincefn * [r665] ObjCryst/rules-macosx.mak: Fix for compilation on MacOS X. Only partial, since compilation on MacOS X should now be done using Xcode >=2.1 2005-07-14 19:44 vincefn * [r664] ObjCryst/ObjCryst/SpaceGroup.cpp, ObjCryst/ObjCryst/SpaceGroup.h: Store spacegroup number and number of symmetries/translations for faster access. 2005-07-14 07:25 vincefn * [r663] ObjCryst/RefinableObj/GlobalOptimObj.cpp: Only update display when necessary, at most every 300 trials. 2005-07-13 23:15 vincefn * [r662] ObjCryst/ObjCryst/SpaceGroup.cpp: Correct SpaceGroup::AreReflEquiv() 2005-07-12 22:12 vincefn * [r661] ObjCryst/ObjCryst/SpaceGroup.cpp: Correct equivalent reflections test. Fix compilation for MacOS X gcc 3.3 2005-07-12 20:43 vincefn * [r660] Fox/macosx.mak: Added Fox-nogui target 2005-07-12 20:41 vincefn * [r659] Fox/src/macosx.mak: Switch makefile {atominfo+sglite}->cctbx 2005-07-12 20:32 vincefn * [r658] ObjCryst/rules-macosx-wxgtk.mak: Add rules.mak for MacOS X with wxGTK 2005-07-12 20:29 vincefn * [r657] Fox/macosx-wxgtk.mak: Makefile for MacOS X using wxGTK 2005-07-12 20:26 vincefn * [r656] ObjCryst/wxCryst/wxCrystal.cpp: Fix OpenGL #includes for MacOS X with wxGTK. 2005-07-11 17:08 vincefn * [r655] ObjCryst/RefinableObj/LSQNumObj.cpp, ObjCryst/RefinableObj/LSQNumObj.h: Use ObjCryst namespace in LSQNumObj. Give access to a variance-covariance map. 2005-07-10 13:43 vincefn * [r654] ObjCryst/rules-vc.mak: Update for wxWidgets 2.6. Enable precompiled headers. 2005-07-08 19:47 vincefn * [r653] ObjCryst/ObjCryst/ScatteringData.cpp, ObjCryst/ObjCryst/ScatteringPower.cpp, ObjCryst/ObjCryst/SpaceGroup.cpp: Catch cctbx exceptions. 2005-07-07 21:24 vincefn * [r652] Fox/src/gnu.mak, Fox/src/vc.mak, ObjCryst/ObjCryst/Atom.cpp, ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/ScatteringData.cpp, ObjCryst/ObjCryst/ScatteringPower.cpp, ObjCryst/ObjCryst/ScatteringPower.h, ObjCryst/ObjCryst/SpaceGroup.cpp, ObjCryst/ObjCryst/SpaceGroup.h, ObjCryst/ObjCryst/gnu.mak, ObjCryst/example/pbso4/gnu.mak, ObjCryst/gnu.mak, ObjCryst/rules-bc32.mak, ObjCryst/rules-gnu.mak, ObjCryst/rules-vc.mak: Switch from (atominfo+sglite) to cctbx (finally !). 2005-07-07 09:58 vincefn * [r651] Fox/ObjCryst-Fox.spec: First spec file for rpm generation. 2005-07-07 09:53 vincefn * [r650] ObjCryst/rules-gnu.mak: Use generic (not x86-specific) CPPFLAGS. Also recognize RPM_OPT_FLAGS, if passed to the makefile. 2005-06-29 17:33 vincefn * [r649] ObjCryst/wxCryst/wxCryst.cpp: In WXFieldName::ValidateUserInput(), correctly release mutex before notifying the modified name to the parent object. 2005-06-07 20:36 vincefn * [r648] ObjCryst/ObjCryst/Crystal.cpp: Correct bond valence cost reporting. 2005-06-07 20:14 vincefn * [r647] ObjCryst/wxCryst/wxCrystal.cpp: Reduce initial 3D display to the parallelipedic asymmetric unit cell, plus 0.1 margins 2005-05-03 11:10 vincefn * [r646] ObjCryst/rules-gnu.mak: Fixed the include paths and options. 2005-05-03 02:58 vincefn * [r645] ObjCryst/rules-gnu.mak: Added /usr/include/GL include, for when freeglut is used. 2005-04-21 20:34 vincefn * [r644] ObjCryst/wxCryst/wxPowderPattern.cpp: Add a warning when trying to add a second background. 2005-04-21 20:33 vincefn * [r643] ObjCryst/wxCryst/wxCryst.cpp: Correct height of buttons (+ debug levels). 2005-04-21 20:32 vincefn * [r642] ObjCryst/ObjCryst/PowderPattern.cpp: Correctly compute pixel position, even in case of non-constant step. 2005-04-21 20:30 vincefn * [r641] ObjCryst/ObjCryst/IO.cpp: Correctly save the AllowMerge flag for the AntiBump/Merge function. 2005-03-24 20:43 vincefn * [r640] ObjCryst/wxCryst/wxTrackerGraph.cpp: Correctly delete graphs. 2005-03-24 19:55 vincefn * [r639] ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/wxCryst/wxTrackerGraph.cpp: Small Multithread fixes. 2005-03-24 19:51 vincefn * [r638] ObjCryst/RefinableObj/GlobalOptimObj.cpp: Correctly initialize parameter sets when doing a Parallel Tempering run. Half Worlds start from different random parameter sets, and the other half from the initial configuration. 2005-03-23 23:59 vincefn * [r637] ObjCryst/RefinableObj/GlobalOptimObj.cpp: When starting a single run, half of the Worlds (including the last) start from the last best configuration stored. 2005-03-23 22:16 vincefn * [r636] ObjCryst/RefinableObj/GlobalOptimObj.cpp, ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/wxCryst/wxAtom.cpp, ObjCryst/wxCryst/wxAtom.h, ObjCryst/wxCryst/wxCryst.cpp, ObjCryst/wxCryst/wxCryst.h, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h, ObjCryst/wxCryst/wxDiffractionSingleCrystal.cpp, ObjCryst/wxCryst/wxDiffractionSingleCrystal.h, ObjCryst/wxCryst/wxGlobalOptimObj.cpp, ObjCryst/wxCryst/wxGlobalOptimObj.h, ObjCryst/wxCryst/wxMolecule.cpp, ObjCryst/wxCryst/wxMolecule.h, ObjCryst/wxCryst/wxMultiGraph.cpp, ObjCryst/wxCryst/wxMultiGraph.h, ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.h, ObjCryst/wxCryst/wxRadiation.h, ObjCryst/wxCryst/wxRefinableObj.cpp, ObjCryst/wxCryst/wxRefinableObj.h, ObjCryst/wxCryst/wxScatteringPower.cpp, ObjCryst/wxCryst/wxScatteringPower.h, ObjCryst/wxCryst/wxScatteringPowerSphere.cpp, ObjCryst/wxCryst/wxScatteringPowerSphere.h, ObjCryst/wxCryst/wxZScatterer.cpp, ObjCryst/wxCryst/wxZScatterer.h: Now interface for CrystUpdate(const bool updateUI,const bool mutexlock) and UpdateUI(const bool mutexlock). The rationale of this change is to use a minimum number of Mutexes to lock update of the graphical interface. In practice only "top" objects (those declared in an OptimizationObj) will use a lock, and the lock shall be maintained during the update of the children. 2005-03-20 23:24 vincefn * [r635] ObjCryst/ObjCryst/Molecule.cpp: Suppress messages 2005-03-20 21:48 vincefn * [r634] ObjCryst/wxCryst/wxRefinableObj.cpp: Thread-safe fixes for WXFieldRefPar (again)... 2005-03-20 20:02 vincefn * [r633] ObjCryst/wxCryst/wxZScatterer.cpp: Use more meaningful names for ZScatterer parameters. 2005-03-20 19:43 vincefn * [r632] ObjCryst/wxCryst/wxRefinableObj.cpp: More thread-safe changes. 2005-03-20 19:41 vincefn * [r631] ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/RefinableObj/RefinableObj.h: Added a copy constructor for RefinablePar, which copies everything except mpWXFieldRefPar. 2005-03-20 01:12 vincefn * [r630] ObjCryst/wxCryst/wxMultiGraph.cpp, ObjCryst/wxCryst/wxTrackerGraph.cpp: Fix graph display (mutexes, axes & popup menu) 2005-03-20 01:08 vincefn * [r629] ObjCryst/RefinableObj/GlobalOptimObj.cpp, ObjCryst/RefinableObj/GlobalOptimObj.h, ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/RefinableObj/RefinableObj.h: Removed the InitRandomSeedFromTime() functions. The random seed is initialized once when the first OptimizationObj is created. 2005-03-16 22:57 vincefn * [r628] ObjCryst/RefinableObj/GlobalOptimObj.cpp: Also restore the best parameters at the end of a single run. 2005-03-16 22:18 vincefn * [r627] ObjCryst/wxCryst/wxCryst.cpp, ObjCryst/wxCryst/wxRefinableObj.cpp: wxMutex fixes (again), using more wxMutexLocker objects. 2005-03-16 21:51 vincefn * [r626] ObjCryst/wxCryst/wxCryst.cpp: Correct typo. 2005-03-16 21:49 vincefn * [r625] ObjCryst/wxCryst/wxCryst.cpp, ObjCryst/wxCryst/wxRefinableObj.cpp: Fix wxMutex behaviour. 2005-03-16 11:01 vincefn * [r624] ObjCryst/RefinableObj/Tracker.cpp: Only use WXDelete() if __WX__CRYST__ is defined 2005-03-16 09:39 vincefn * [r623] ObjCryst/wxCryst/wxMultiGraph.cpp, ObjCryst/wxCryst/wxMultiGraph.h: Corrected Mutex locking. 2005-03-13 10:45 vincefn * [r622] ObjCryst/wxCryst/wxCryst.cpp: Fix Layout when using scrolled windows parents..again... 2005-03-13 10:25 vincefn * [r621] ObjCryst/wxCryst/wxCryst.cpp: Fix Layout when using scrolled windows parents. 2005-03-13 01:13 vincefn * [r620] ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.h: Added a handler for a wxSizeEvent, to get a correct graph refresh. 2005-03-13 00:53 vincefn * [r619] ObjCryst/wxCryst/wxMultiGraph.cpp, ObjCryst/wxCryst/wxMultiGraph.h: Fix win32 compilation (precompiled headers, wxMSW macros) 2005-03-13 00:28 vincefn * [r618] ObjCryst/wxCryst/bc32.mak, ObjCryst/wxCryst/gnu.mak, ObjCryst/wxCryst/vc.mak: Added a wxMultiGraph class to draw y(x) graphs, with a derived wxTrackerGraph class to draw tracked data. Automatic display in wxGlobalOptimObj. 2005-03-13 00:21 vincefn * [r617] ObjCryst/RefinableObj/GlobalOptimObj.cpp, ObjCryst/RefinableObj/GlobalOptimObj.h, ObjCryst/RefinableObj/Tracker.cpp, ObjCryst/RefinableObj/Tracker.h, ObjCryst/wxCryst/wxGlobalOptimObj.cpp, ObjCryst/wxCryst/wxGlobalOptimObj.h, ObjCryst/wxCryst/wxMultiGraph.cpp, ObjCryst/wxCryst/wxMultiGraph.h, ObjCryst/wxCryst/wxTrackerGraph.cpp, ObjCryst/wxCryst/wxTrackerGraph.h: Added a wxMultiGraph class to draw y(x) graphs, with a derived wxTrackerGraph class to draw tracked data. Automatic display in wxGlobalOptimObj. 2005-03-13 00:05 vincefn * [r616] ObjCryst/ObjCryst/Crystal.cpp: Return correct bond-valence sost when already calculated. 2005-03-09 22:04 vincefn * [r615] ObjCryst/ObjCryst/ReflectionProfile.cpp, ObjCryst/ObjCryst/ReflectionProfile.h, ObjCryst/wxCryst/wxPowderPattern.cpp: Removed Bera&Baldinozzi asymmetry description for a simpler one. 2005-03-07 23:56 vincefn * [r614] ObjCryst/RefinableObj/GlobalOptimObj.cpp, ObjCryst/RefinableObj/GlobalOptimObj.h, ObjCryst/RefinableObj/Tracker.cpp, ObjCryst/RefinableObj/Tracker.h, ObjCryst/RefinableObj/bc32.mak, ObjCryst/RefinableObj/gnu.mak, ObjCryst/RefinableObj/vc.mak, ObjCryst/wxCryst/wxGlobalOptimObj.cpp: Added Tracker objects to record the evolution of cost functions, parameters, etc.. 2005-03-06 23:11 vincefn * [r613] ObjCryst/ObjCryst/PowderPattern.cpp: Correct GSAS import function, particularly for STD file without counters. 2005-03-06 21:29 vincefn * [r612] ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPattern.h, ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.h: Added import function for GSAS data file (constant wavelength only so far). 2005-03-01 18:27 vincefn * [r611] ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/wxCryst/wxCrystal.cpp: Compute BV for anions too, and correctly display the entire list of calculated BV. 2005-02-28 20:22 vincefn * [r610] ObjCryst/ObjCryst/Crystal.cpp: Do not forget mBondValenceCostScale... 2005-02-28 19:25 vincefn * [r609] ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/IO.cpp, ObjCryst/ObjCryst/ScatteringPower.cpp, ObjCryst/ObjCryst/ScatteringPower.h, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxScatteringPower.cpp: Changed "VAlence" for "Formal Charge" in ScatteringPowers. Now saving formal charge and bond-valence Ro parameters in xml files. 2005-02-28 00:33 vincefn * [r608] ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/Crystal.h, ObjCryst/ObjCryst/ScatteringPower.cpp, ObjCryst/ObjCryst/ScatteringPower.h, ObjCryst/wxCryst/wxCrystal.cpp: Added Bond-Valence Cost for a Crystal. 2005-02-26 22:28 vincefn * [r607] ObjCryst/RefinableObj/GlobalOptimObj.h, ObjCryst/RefinableObj/Simplex.h, ObjCryst/wxCryst/wxGlobalOptimObj.h: Cannot pass a parameter with a default value as a reference. 2005-02-26 22:26 vincefn * [r606] Fox/src/Fox.cpp: Added menu entry to close all objects, check before exiting that objects have been saved. 2005-02-26 21:01 vincefn * [r605] ObjCryst/wxCryst/wxAtom.cpp, ObjCryst/wxCryst/wxAtom.h, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxMolecule.cpp, ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxRadiation.h, ObjCryst/wxCryst/wxScatterer.cpp, ObjCryst/wxCryst/wxScatteringPower.cpp, ObjCryst/wxCryst/wxScatteringPowerSphere.cpp, ObjCryst/wxCryst/wxZScatterer.cpp: Exclusively use RefinablePar::WXCreate(...) to create the wx representation of a RefinablePar, so that the RefinablePar knows of its existence and can delete it. 2005-02-26 20:56 vincefn * [r604] ObjCryst/RefinableObj/RefinableObj.cpp: Correct ObjRegistry::DeleteAll() - The wx representation of objects are deleted in the object, not from the ObjRegistry. 2005-02-26 20:49 vincefn * [r603] ObjCryst/RefinableObj/GlobalOptimObj.cpp, ObjCryst/RefinableObj/GlobalOptimObj.h: Add mXMLAutoSave choice "Every Run (Recommended)". 2005-02-22 07:16 vincefn * [r602] ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/RefinableObj/RefinableObj.h: Added RefinableObjClock::operator=(...) to correctly copy clock 'time' without the list of parent/children clocks. 2005-02-22 07:14 vincefn * [r601] ObjCryst/ObjCryst/PowderPattern.cpp: Correct deletion of mpReflectionProfile when changing profile. Change column titles and rad->deg conversion for TOF. 2005-02-20 23:09 vincefn * [r600] ObjCryst/ObjCryst/ReflectionProfile.cpp: Corrected calculation of Berar-Baldinozzi Asymmetry function. Changed the default limts for the asymmetry parameters. 2005-02-20 20:59 vincefn * [r599] ObjCryst/ObjCryst/ReflectionProfile.cpp, ObjCryst/wxCryst/wxPowderPattern.cpp: Correct DE-PV profile calculation. Remove default limits for DE-PV parameters. 2005-02-18 23:45 vincefn * [r598] ObjCryst/RefinableObj/GlobalOptimObj.cpp, ObjCryst/RefinableObj/GlobalOptimObj.h, ObjCryst/RefinableObj/Simplex.cpp, ObjCryst/RefinableObj/Simplex.h, ObjCryst/wxCryst/wxGlobalOptimObj.cpp, ObjCryst/wxCryst/wxGlobalOptimObj.h: Separated the actual optimization from the MonteCarloObj::Optimize(...) function. Added a OptimizationObj::MultiRunOptimize(...) to perform optimization with multiple runs (the configuration being randomized at the beginning of each run). Also, added the ability to store and browse through multiple solutions. 2005-02-18 12:17 vincefn * [r597] ObjCryst/ObjCryst/Crystal.h, ObjCryst/ObjCryst/UnitCell.h: Correct inheritance for gpRefParTypeCrystal and gpRefParTypeUnitCell. 2005-02-18 12:09 vincefn * [r596] ObjCryst/ObjCryst/Molecule.cpp: Correct Molecule::GlobalOptRandomMove(...), the random change of occupancy inhibited random translation changes. 2005-02-17 11:09 vincefn * [r595] ObjCryst/ObjCryst/IO.cpp, ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/ReflectionProfile.cpp, ObjCryst/ObjCryst/ReflectionProfile.h, ObjCryst/wxCryst/wxPowderPattern.cpp: Now using a single ReflectionProfile::GetProfile(...) function, for both isotropic and anisotropic profiles. Also added a ReflectionProfileDoubleExponentialPseudoVoigt::mInstrumentAlpha0 parameter, and a few tooltips. 2005-02-16 12:55 vincefn * [r594] ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/Crystal.h, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h: Added basic bond valence analysis function and user interface. 2005-02-15 00:39 vincefn * [r593] ObjCryst/wxCryst/wxCryst.cpp: Correctly handle addition/removal of objects from a WXCrystObjBasicList, when either the list or the object is deleted. 2005-02-15 00:37 vincefn * [r592] ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.h: Added destructors for WXProfilePseudoVoigt and WXProfileDoubleExponentialPseudoVoigt. 2005-02-15 00:34 vincefn * [r591] ObjCryst/ObjCryst/ReflectionProfile.cpp: Added erfc function for windows compiler without the C99 functions. Also, take care of destroying wx objects if necessary. 2005-02-14 22:45 vincefn * [r590] ObjCryst/ObjCryst/IO.cpp: Added a ReflectionProfile base class to define powder pattern reflection profiles in a general way. Currently defined sub-classes are ReflectionProfilePseudoVoigt, for a standard pseudo-Voigt profile( inlcuding asymmetry description), and a ReflectionProfileDoubleExponentialPseudoVoigt profile, for neutron TOF data (profile description from Mark Pitt). 2005-02-14 14:29 vincefn * [r589] ObjCryst/ObjCryst/bc32.mak, ObjCryst/ObjCryst/gnu.mak, ObjCryst/ObjCryst/vc.mak: Added a ReflectionProfile base class to define powder pattern reflection profiles in a general way. Currently defined sub-classes are ReflectionProfilePseudoVoigt, for a standard pseudo-Voigt profile( inlcuding asymmetry description), and a ReflectionProfileDoubleExponentialPseudoVoigt profile, for neutron TOF data (profile description from Mark Pitt). 2005-02-14 10:47 vincefn * [r588] ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPattern.h, ObjCryst/ObjCryst/ReflectionProfile.cpp, ObjCryst/ObjCryst/ReflectionProfile.h, ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.h, ObjCryst/wxCryst/wxRefinableObj.cpp: Added a ReflectionProfile base class to define powder pattern reflection profiles in a general way. Currently defined sub-classes are ReflectionProfilePseudoVoigt, for a standard pseudo-Voigt profile( inlcuding asymmetry description), and a ReflectionProfileDoubleExponentialPseudoVoigt profile, for neutron TOF data (profile description from Mark Pitt). 2005-02-11 23:55 vincefn * [r587] ObjCryst/wxCryst/wxCryst.cpp, ObjCryst/wxCryst/wxCryst.h: Use std::set and std::map to store lists of objects/menus in WXCrystObjBasicList and WXCrystMenuBar. Also, keep in each WXCrystObjBasic a list of WXCrystObjBasicList which use this object, so that they can be notified upon destruction. 2005-01-17 22:02 vincefn * [r586] ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/RefinableObj/RefinableObj.h: Added an access to the name of saved set of parameters. 2005-01-14 09:25 vincefn * [r585] Fox/src/Fox.cpp: Allow to automatically add the cost to the output filename when running Fox in non-gui mode. 2005-01-14 08:59 vincefn * [r584] ObjCryst/RefinableObj/GlobalOptimObj.cpp, ObjCryst/RefinableObj/GlobalOptimObj.h: TagNewBestConfig marked non-const 2005-01-13 17:08 vincefn * [r583] ObjCryst/RefinableObj/GlobalOptimObj.cpp, ObjCryst/RefinableObj/GlobalOptimObj.h, ObjCryst/wxCryst/wxGlobalOptimObj.cpp: Added a gamma law for the temperature & mutation amplitude schedules. 2005-01-13 09:41 vincefn * [r582] ObjCryst/RefinableObj/GlobalOptimObj.cpp: Correct Temperature and Mutation Amplitude schedules. 2005-01-13 09:39 vincefn * [r581] ObjCryst/ObjCryst/Molecule.cpp: Increase rotation amplitude for Molecules without any free torsion angle. 2005-01-12 09:43 vincefn * [r580] ObjCryst/wxCryst/wxMolecule.cpp: Correct numbering of atoms when adding a new one. 2005-01-11 22:53 vincefn * [r579] ObjCryst/wxCryst/wxMolecule.cpp: Smart numbering of new atoms (reusing the number at the end of the previous atom). Also, re-use previous bond length/bond angle/dihderal angle value for a new restraint. 2005-01-11 13:30 vincefn * [r578] ObjCryst/ObjCryst/Molecule.cpp, ObjCryst/wxCryst/wxMolecule.cpp, ObjCryst/wxCryst/wxMolecule.h: Normalize quaternion when doing internal optimization of a Molecule. Also, allow to print the status of all restraints in wxMolecule. 2005-01-10 22:35 vincefn * [r577] ObjCryst/wxCryst/wxMolecule.cpp: Correct layout update when adding an atom. 2005-01-10 21:52 vincefn * [r576] ObjCryst/wxCryst/wxCryst.cpp, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxRefinableObj.cpp: Correct the Event Handling macro. This allows the background to be correctly updated for wxMSW, and fixes the problem with the end of the scrolled window being below the scrollbar. 2005-01-07 21:53 vincefn * [r575] ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/wxCryst/wxCryst.cpp, ObjCryst/wxCryst/wxCryst.h, ObjCryst/wxCryst/wxRefinableObj.cpp: Use events to call WXCrystObj::Enable() in multi-threaded context. Also, had mutexes to lock data that is shared between (notably) CrystUpdate() and UpdateUI() in the WX* classes. 2005-01-07 21:39 vincefn * [r574] ObjCryst/ObjCryst/PowderPattern.cpp: Lower debug messages level in X2Pixel. 2005-01-07 12:33 vincefn * [r573] ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/Crystal.h, ObjCryst/ObjCryst/Scatterer.cpp, ObjCryst/ObjCryst/Scatterer.h, ObjCryst/ObjCryst/ScatteringData.cpp, ObjCryst/ObjCryst/ScatteringData.h, ObjCryst/ObjCryst/ScatteringPower.cpp, ObjCryst/ObjCryst/ScatteringPower.h, ObjCryst/ObjCryst/UnitCell.cpp, ObjCryst/ObjCryst/UnitCell.h, ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/RefinableObj/RefinableObj.h: Use "nifty counters" to initialize static global objects (RefParType). 2005-01-06 23:51 vincefn * [r572] ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/RefinableObj/RefinableObj.h: Remove pointer comparison (not supported by the c++ standard). 2004-12-18 23:46 vincefn * [r571] ObjCryst/wxCryst/wxCryst.cpp, ObjCryst/wxCryst/wxPowderPattern.cpp: Correct layout of windows. 2004-12-18 23:42 vincefn * [r570] ObjCryst/ObjCryst/ScatteringCorr.cpp: Make sure no floating-point exception occurs. 2004-12-15 19:10 vincefn * [r569] Fox/ChangeLog, Fox/gnu.mak, Fox/src/Fox.cpp, Fox/src/gnu.mak: Added the option to compile Fox under Linux without a GUI (i.e. without wxGTK), using "make Fox-nogui" 2004-12-11 22:02 vincefn * [r568] ObjCryst/Quirks/VFNStreamFormat.h: Commented out "friend" declaration to fix compilation using gcc 3.4.x. (The true fix would be to move the "template ostream& operator<< (...)" declarations _before_ the friend declaration, but since the friend declaration is not actually needed, why bother...) 2004-11-01 19:24 vincefn * [r567] ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.cpp: Small fixes to recent changes for TOF support (mostly due to handling of x (2theta,tof) array). 2004-10-31 23:52 vincefn * [r566] ObjCryst/ObjCryst/General.h, ObjCryst/ObjCryst/IO.cpp, ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPattern.h, ObjCryst/ObjCryst/ScatteringCorr.cpp, ObjCryst/ObjCryst/ScatteringCorr.h, ObjCryst/ObjCryst/ScatteringData.cpp, ObjCryst/ObjCryst/ScatteringData.h, ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.h: Added support for neutron Time Of Flight data. 2004-10-24 21:32 vincefn * [r565] ObjCryst/ObjCryst/DiffractionDataSingleCrystal.cpp, ObjCryst/ObjCryst/DiffractionDataSingleCrystal.h, ObjCryst/ObjCryst/General.h, ObjCryst/ObjCryst/IO.cpp, ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPattern.h, ObjCryst/ObjCryst/ScatteringData.cpp, ObjCryst/ObjCryst/ScatteringData.h, ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.h: Added support for non-constant step powder patterns, to prepare for neutron TOF data. Also begun to remove assumption that patterns and reflections are recorded as a function of 2theta. Also converted PowderPattern::GenHKLFullSpace() and ScatteringData::GenHKLFullSpace() to use a maximum value in sin(theta)/lambda (STOL) rather than 2theta. Changed ScatteringData::SortReflectionByTheta(...) to ScatteringData::SortReflectionBySinThetaOverLambda(...) 2004-10-22 10:16 vincefn * [r564] ObjCryst/rules-macosx.mak: Add linked frameworks for OpenGL & OSX 10.3, and correct linking order for libs. 2004-10-21 14:28 vincefn * [r563] Fox/macosx.mak: Fix clean target for MacOS X 2004-10-14 21:27 vincefn * [r562] ObjCryst/ObjCryst/Molecule.cpp: Also optimize overall occupancy of the Molecule if asked by the user. 2004-10-14 21:24 vincefn * [r561] ObjCryst/ObjCryst/PowderPattern.cpp: Inform the user during the Bayesian optimization of the background 2004-10-12 18:05 vincefn * [r560] ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/vc.mak, ObjCryst/RefinableObj/vc.mak: Fix compilation latest changes (powder pattern background bayesian minimization) for vc++. 2004-10-09 20:29 vincefn * [r559] ObjCryst/CrystVector/CrystVector.cpp, ObjCryst/CrystVector/CrystVector.h, ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPattern.h, ObjCryst/ObjCryst/PowderPatternBackgroundBayesianMinimiser.cpp, ObjCryst/ObjCryst/PowderPatternBackgroundBayesianMinimiser.h, ObjCryst/ObjCryst/bc32.mak, ObjCryst/ObjCryst/gnu.mak, ObjCryst/RefinableObj/GlobalOptimObj.cpp, ObjCryst/RefinableObj/GlobalOptimObj.h, ObjCryst/RefinableObj/Simplex.cpp, ObjCryst/RefinableObj/Simplex.h, ObjCryst/RefinableObj/bc32.mak, ObjCryst/RefinableObj/gnu.mak, ObjCryst/wxCryst/wxGlobalOptimObj.cpp, ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.h: Added an algorithm object for minimizing the background of a powder pattern using the David & Sivia approach. Also added a Simplex algorithm class, as well as modified the way splines are computed. 2004-09-16 20:04 vincefn * [r558] ObjCryst/ObjCryst/Molecule.cpp: Throw an exception if we cannot find an atom. 2004-09-16 18:30 vincefn * [r557] ObjCryst/RefinableObj/IO.cpp, ObjCryst/RefinableObj/IO.h: Use STL vector to store XMLCrystTag attributes. 2004-09-16 18:29 vincefn * [r556] ObjCryst/ObjCryst/SpaceGroup.cpp: Always display the size of the (parallelepipedic) asymmetric unit. 2004-09-16 18:28 vincefn * [r555] ObjCryst/ObjCryst/UnitCell.cpp, ObjCryst/ObjCryst/UnitCell.h: Add UnitCell::GetVolume() 2004-09-16 18:27 vincefn * [r554] ObjCryst/ObjCryst/IO.cpp: Change handling of antibump distances. 2004-09-16 18:26 vincefn * [r553] ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/Crystal.h: Simpler and correct handling of AntiBump parameters (avoid duplicate antibump distances) 2004-09-12 22:02 vincefn * [r552] ObjCryst/wxCryst/wxCryst.cpp: Every time we destroy a widget, validate all input to make sure that WXCrystValidateAllUserInput() will not try to access a destroyed window. 2004-07-31 22:04 vincefn * [r551] Fox/src/Fox.cpp: Changed the scroll rate to (hopefully) avoid windows portions "hidden" beyond the scrollable area. 2004-07-19 21:37 vincefn * [r550] ObjCryst/ObjCryst/PowderPattern.cpp: Added VC++ kludge. 2004-07-17 06:13 vincefn * [r549] ObjCryst/ObjCryst/Molecule.cpp, ObjCryst/ObjCryst/Molecule.h: The rotation amplitude used for torsion angles and rigid body rotation is now tuned so that the average displacement per atom is equal to 0.1 Angstroem. 2004-05-26 20:40 vincefn * [r548] ObjCryst/ObjCryst/test.cpp: Use pointers to delete objects in the correct order. 2004-05-20 21:53 vincefn * [r547] ObjCryst/wxCryst/wxZScatterer.cpp: Used default delta value=0.02 in ZScatterer2Molecule(...) 2004-05-19 22:08 vincefn * [r546] ObjCryst/wxCryst/wxCryst.cpp: Fixed the BottomLayout(...) process. 2004-05-19 20:42 vincefn * [r545] ObjCryst/ObjCryst/ScatteringData.cpp: Correctly request an updated ScatteringComponentList to trigger the master clock. 2004-05-19 20:38 vincefn * [r544] ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPattern.h: Fixes to use Maximum Likelihood positionnal errors, with a correct iterative scaling in the powder pattern. 2004-05-19 20:35 vincefn * [r543] ObjCryst/ObjCryst/Molecule.cpp, ObjCryst/ObjCryst/Molecule.h, ObjCryst/wxCryst/wxMolecule.cpp: Changed RotateAtomGroup(...) with an added option to keep un-rotated atoms unchanged in the Crystal unit cell. 2004-05-07 19:08 vincefn * [r542] ObjCryst/wxCryst/wxAtom.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/wxMolecule.h, ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.h, ObjCryst/wxCryst/wxRefinableObj.cpp, ObjCryst/wxCryst/wxRefinableObj.h, ObjCryst/wxCryst/wxScatterer.cpp, ObjCryst/wxCryst/wxScatteringPower.cpp, ObjCryst/wxCryst/wxZScatterer.cpp, ObjCryst/wxCryst/wxZScatterer.h: Sanitized and standardized the Layout() process for wxCryst objects, using a BottomLayout() function to trigger a new Layout() using a bottom-top approach (children window tell their parent that they have been resized). 2004-05-06 16:18 vincefn * [r541] ObjCryst/RefinableObj/LSQNumObj.cpp: More stable Levenberg-Marquardt algorithm. 2004-05-03 10:02 vincefn * [r540] ObjCryst/wxCryst/wxPowderPattern.cpp: Use double-buffering when drawing powder patterns. 2004-05-02 20:08 vincefn * [r539] Fox/src/vc.mak, Fox/vc.mak, ObjCryst/CrystVector/vc.mak, ObjCryst/ObjCryst/vc.mak, ObjCryst/Quirks/vc.mak, ObjCryst/RefinableObj/vc.mak, ObjCryst/rules-vc.mak, ObjCryst/vc.mak, ObjCryst/wxCryst/vc.mak: Added makefiles for the free (as a beer) command-line compiler M$ Visual C++ 2003. Also requires the M$ Core, Internet and MDAC SDK (althugh stripping down wxWindows options would probably reduce that to the Core SDK). 2004-05-02 12:21 vincefn * [r538] ObjCryst/CrystVector/CrystVector.h, ObjCryst/ObjCryst/DiffractionDataSingleCrystal.cpp, ObjCryst/ObjCryst/ZScatterer.cpp: Undefined "min" and "max" macros used by MS VC++.... 2004-05-02 12:19 vincefn * [r537] ObjCryst/wxCryst/wxPowderPattern.cpp: Clarified use of pow() as pow(float, float). 2004-05-02 12:18 vincefn * [r536] ObjCryst/ObjCryst/IO.cpp: Removed useless (and misplaced) std namespace reference. 2004-04-21 23:44 vincefn * [r535] ObjCryst/RefinableObj/RefinableObj.cpp: Fix RefinableObjClock deletion behaviour (creates a infinite loop only with windows bcc32 compiler ?). Also, avoid modifying & clicking RefinablePar when no change is actually made. 2004-04-21 23:37 vincefn * [r534] Fox/src/Fox.cpp: Better Layout() behaviour for custom scrolled window. 2004-03-31 18:15 vincefn * [r533] ObjCryst/ObjCryst/PowderPattern.cpp: Coorectly compute null background when using spline, before any interpolation point has been added. 2004-03-24 23:30 vincefn * [r532] ObjCryst/rules-macosx.mak: More agressive compile flags (tuned by default for a G3) 2004-03-24 22:09 vincefn * [r531] Fox/src/Fox.cpp: Make previous change (about scrollbar & Layput problems) work as well on wxGTK. 2004-03-24 21:54 vincefn * [r530] Fox/src/Fox.cpp: Fixed scrolling problem with for MacOSX. 2004-03-24 20:01 vincefn * [r529] ObjCryst/wxCryst/wxCryst.cpp: Added kludge to enable the display of labels under MacOSX. 2004-03-24 19:42 vincefn * [r528] ObjCryst/rules-macosx.mak: Change linking order, to ensure base RefParType is initialized before all others, under MacOSX. Also remove unused include and library paths. 2004-03-23 20:06 vincefn * [r527] ObjCryst/rules-macosx.mak, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h, ObjCryst/wxCryst/wxGlobalOptimObj.cpp, ObjCryst/wxCryst/wxGlobalOptimObj.h, ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxRefinableObj.cpp, ObjCryst/wxCryst/wxRefinableObj.h: Fixed event functions prototypes to be correct and compile using wx 2.5.1+. Also fixed compilation and linking under MacOS X. 2004-03-16 20:56 vincefn * [r526] ObjCryst/wxCryst/wxPowderPattern.cpp: Added limit (500) to the number of labels displayed on a powder pattern. 2004-02-04 12:46 vincefn * [r525] ObjCryst/ObjCryst/UnitCell.cpp: Use correct values for lattice parameters (using GetLatticePar(i)) in UnitCell::Print() 2004-02-01 12:51 vincefn * [r524] ObjCryst/ObjCryst/DiffractionDataSingleCrystal.cpp, ObjCryst/ObjCryst/Molecule.cpp: Small code modifications, including a few _deactivated_ SSE instructions. Speed improvement is small except on a p3 so it is only included as an example of SSE code. 2004-01-24 22:43 vincefn * [r523] ObjCryst/wxCryst/wxRefinableObj.cpp, ObjCryst/wxCryst/wxRefinableObj.h: Use a static popup menu (to change limits) for all WXFieldRefPar, rather than one for each parameter. Much better for memory usage, and also avoids hanging the program under windows (wxMSW 2.4.2) because of the too large number of used menus. 2004-01-24 19:12 vincefn * [r522] ObjCryst/ObjCryst/PowderPattern.cpp: Change debug level for message. 2004-01-24 19:09 vincefn * [r521] ObjCryst/ObjCryst/ScatteringData.cpp: Correctly handle the case when one listed ScatteringPower is not used, when computing structure factors. 2004-01-21 22:30 vincefn * [r520] ObjCryst/wxCryst/wxZScatterer.cpp: In ZScatterer2Molecule, avoid creating H-H bonds. 2004-01-21 22:10 vincefn * [r519] Fox/src/Fox.cpp: Increase Fox version to 1.6.1CVS. Also, change the speedtest configuration to use more atoms (20 instead of 10). 2004-01-21 22:06 vincefn * [r518] ObjCryst/ObjCryst/PowderPattern.cpp: Do not go beyond last point when computing full patterns (again). 2004-01-21 22:04 vincefn * [r517] ObjCryst/ObjCryst/ScatteringData.cpp: Add crystal lattice parameters clock as a child of the Scatteringdata master clock. 2004-01-19 18:16 vincefn * [r516] ObjCryst/ObjCryst/PowderPattern.cpp: Remove out-of-bounds pointer access. 2004-01-18 20:53 vincefn * [r515] ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.h: Add keyboard control to change the scale and the theta range of the displayed powder pattern. 2004-01-17 13:22 vincefn * [r514] ObjCryst/wxCryst/wxMolecule.cpp: Correctly display sigma on bond angles in degrees, not radians. 2004-01-08 23:50 vincefn * [r513] ObjCryst/ObjCryst/ScatteringData.cpp, ObjCryst/ObjCryst/ScatteringData.h: Updated th process to compute scattering factors. The PrepareCalcStructFactor() function has finally been removed and the recalculation of scattering factors (resonant and Thomson part), temperature factors, geometrical structure factor, ... are finally decided using the clocks. This is much simpler and efficient. 2004-01-08 23:44 vincefn * [r512] ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/Crystal.h: Added a MasterClockScatteringPower, to report any change in ScatteringPowers. 2004-01-04 13:35 vincefn * [r511] ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPattern.h: More efficient computation of integrated powder pattern. 2004-01-01 13:28 vincefn * [r510] ObjCryst/ObjCryst/PowderPattern.cpp: Coorectly separate successive ranges for integrated profiles. 2004-01-01 13:22 vincefn * [r509] ObjCryst/ObjCryst/ScatteringData.cpp: Only compute Luzzati factors if necessary. 2004-01-01 13:21 vincefn * [r508] ObjCryst/ObjCryst/IO.cpp, ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPattern.h, ObjCryst/ObjCryst/test.cpp: Enable cubic splines interpolation for powder pattern background. Also add a function to set interpolation points, and use it for speed tests. 2003-12-13 22:33 vincefn * [r507] Fox/src-doc/GarnetFourier-pov.png, Fox/src-doc/index.dox, Fox/src-doc/ktartrate-pov.jpg: Update download links for release version and UniGe server unavailable. 2003-12-08 19:14 vincefn * [r504] Fox/ChangeLog, Fox/src-doc/Doxyfile, Fox/src/Fox.cpp: version -> 1.6.0.2 2003-12-08 19:05 vincefn * [r503] ObjCryst/wxCryst/wxMolecule.cpp, ObjCryst/wxCryst/wxMolecule.h: Correctly notify MolAtom, MolBond, MoldBondAngle and MolDihedralAngle in the destructor of the corresponding WX objects. 2003-12-08 18:54 vincefn * [r502] ObjCryst/rules-gnu.mak: Added -lXmu for linking with RedHat 9.0 to avoid unresolved symbol with glut.so. 2003-12-07 23:43 vincefn * [r501] ObjCryst/rules-macosx.mak: Added -DHAVE_GLUT to use glut by default for font display on OSX (to be tested). 2003-12-07 10:03 vincefn * [r500] Fox/ChangeLog, Fox/src-doc/Doxyfile, Fox/src/Fox.cpp: Version is 1.6.0.1 2003-12-06 21:49 vincefn * [r499] ObjCryst/wxCryst/wxCrystal.cpp: Correct lighting for negative contour values. 2003-12-06 20:51 vincefn * [r498] Fox/ChangeLog: Updated version to 1.6.1. 2003-12-06 20:42 vincefn * [r497] Fox/src-doc/GarnetFourier-pov.png, Fox/src-doc/manual.dox, Fox/src-doc/screenshot.dox, Fox/src/Fox.cpp: Changed version to 1.6.1. Added loading of DSN6 fourier maps, and updated documentation. 2003-12-06 20:40 vincefn * [r496] ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h: Added import of DSN6 fourier maps, which can be created by forplot in GSAS. Also, fixed a number of issues with the 3D display of Crystal structures (coherent choice of display limits, correct display of view center coordinates). For Fourier maps with negative contour values, the negative side will now be highlighted instead of the positive side. 2003-12-05 16:44 vincefn * [r495] Fox/ChangeLog: Change release version from 1.5.1 to 1.6.0 2003-12-02 22:30 vincefn * [r494] Fox/example/Cimetidine-powder.xml, Fox/example/Cimetidine.xml, Fox/example/ktartrate-textured.xml, Fox/example/ktartrate.xml, Fox/example/pbso4-joint.xml: Change delta values for Molecular restraints to 0.02 (new default). 2003-11-29 23:15 vincefn * [r493] Fox/example/Cimetidine-powder.xml, Fox/example/brucite-textured.xml, Fox/example/ktartrate-textured.xml, Fox/example/ktartrate.xml, Fox/example/pbso4-joint.xml, Fox/src-doc/crystal.map, Fox/src-doc/manual.dox: Update powder ddiffraction example files to slightly tune the 2theta zero parameter, improving the Rwp and Rp. Integrated Chi^2 slightly changed. Also small documentation update for the AntiBump. 2003-11-29 14:14 vincefn * [r492] Fox/src-doc/Doxyfile: Update doc for Fox release 1.6 2003-11-29 14:05 vincefn * [r491] Fox/ChangeLog, Fox/src-doc/compile.dox, Fox/src-doc/crystal.jpg, Fox/src-doc/crystal.map, Fox/src-doc/gnu.mak, Fox/src-doc/index.dox, Fox/src-doc/ktartrate-pov.jpg, Fox/src-doc/manual.dox, Fox/src-doc/screenshot.dox, Fox/src/Fox.cpp: Update doc for Fox release 1.6 2003-11-29 13:57 vincefn * [r490] ObjCryst/rules-bc32.mak: Changes to support wxWindows 2.4.x. 2003-11-29 08:43 vincefn * [r489] Fox/src/Fox.cpp: Directly show Crystal tab after Fox startup. 2003-11-28 22:48 vincefn * [r488] ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h: Added Fourier Maps support in POV-Ray output, with a few lighting changes. Also, correctly delete triangles after running MC (in OpenGL and in POV-Ray). 2003-11-28 16:40 vincefn * [r487] ObjCryst/ObjCryst/Atom.cpp, ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/Molecule.cpp, ObjCryst/wxCryst/wxCrystal.cpp: A few improvements to POV-Ray output, fixing translation error. 2003-11-28 00:10 vincefn * [r486] ObjCryst/ObjCryst/Atom.cpp, ObjCryst/ObjCryst/Atom.h, ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/Crystal.h, ObjCryst/ObjCryst/General.h, ObjCryst/ObjCryst/Molecule.cpp, ObjCryst/ObjCryst/Molecule.h, ObjCryst/ObjCryst/Scatterer.h, ObjCryst/ObjCryst/ZScatterer.cpp, ObjCryst/ObjCryst/ZScatterer.h, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h: Fixed existing functions for POV-Ray output, added it for Molecule and created a menu in the 3D crystal view to export the scene to a POV-Ray script. 2003-11-25 22:33 vincefn * [r485] Fox/ChangeLog: updated ChangeLog towards 1.5.1 bug fix release. 2003-11-25 22:06 vincefn * [r484] Fox/src-doc/compile.dox, Fox/src-doc/development.dox, Fox/src-doc/faq.dox, Fox/src-doc/index.dox, Fox/src-doc/manual.dox, Fox/src-doc/screenshot.dox, Fox/src-doc/tutorial-cimetidine.dox: Updated documentation, also with formatting fixes and better use of doxygen >1.3 2003-11-25 21:11 vincefn * [r483] ObjCryst/wxCryst/wxMolecule.cpp, ObjCryst/wxCryst/wxMolecule.h: Added a menu to change globally the delta and sigma parameters for all restraints. Also added the display of the delta and sigma parameters for all restraints. 2003-11-25 21:09 vincefn * [r482] ObjCryst/ObjCryst/Molecule.cpp, ObjCryst/ObjCryst/Molecule.h: Tuned the amplitude of random rotations for the "Rigid Body" and "User-Chosen Free torsion" flexibility option. Also, added access to the delta and sigma parameters for bond and dihedral angles. 2003-11-25 21:01 vincefn * [r481] Fox/src/Fox.cpp: Added --speedtest command-line option. 2003-11-25 21:00 vincefn * [r480] ObjCryst/ObjCryst/bc32.mak, ObjCryst/ObjCryst/gnu.mak, ObjCryst/ObjCryst/test.cpp, ObjCryst/ObjCryst/test.h: Added test file with functions to test the speed of ObjCryst++/Fox. 2003-11-25 11:00 vincefn * [r479] ObjCryst/ObjCryst/Crystal.cpp: In Crystal::GetMinDistanceTable(mindist), do not use a minimum distance when mindist<0. 2003-11-21 13:38 vincefn * [r478] ObjCryst/rules-gnu.mak, ObjCryst/wxCryst/wxCrystal.cpp: Revert to using GLUT to display text in the OpenGL crystal view, under Linux. 2003-11-15 22:43 vincefn * [r477] ObjCryst/ObjCryst/PowderPattern.cpp: Take into account correctly correction to 2theta values (zero, transparency, displacement) when computing profiles. Also, compute correctly full profiles for X-Ray tube radiation, using a single profile for the two lines. 2003-11-15 15:34 vincefn * [r476] ObjCryst/ObjCryst/PowderPattern.cpp: Correctly recompute pattern when 2theta corrections parameters (zero, transparency, displacement) have been changed. 2003-11-15 14:38 vincefn * [r475] ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.h: Improve precision of data display, especially along the x axis. 2003-11-15 14:22 vincefn * [r474] ObjCryst/ObjCryst/PowderPattern.cpp: Correct calculation of profile, which was shifted from its true position by up to 2 pixels... 2003-11-07 23:47 vincefn * [r473] ObjCryst/ObjCryst/Molecule.cpp, ObjCryst/ObjCryst/Molecule.h, ObjCryst/wxCryst/wxMolecule.cpp: Added an option to enable the optimization of the Molecule's orientation, and enabled the option to choose the flexibility model. Also, correctly read Options from an XML input. 2003-11-07 22:15 vincefn * [r472] ObjCryst/ObjCryst/IO.cpp, ObjCryst/ObjCryst/ScatteringData.cpp, ObjCryst/wxCryst/wxDiffractionSingleCrystal.cpp, ObjCryst/wxCryst/wxPowderPattern.cpp: Added Support for Cobalt X-Ray tube. Also, the delta(lambda) and Alpha2/Alpha1 ratio are now saved in the xml file for an X-Ray tube. 2003-11-01 12:32 vincefn * [r471] ObjCryst/ObjCryst/Molecule.cpp, ObjCryst/ObjCryst/Molecule.h: Add an option to automatically optimize the starting conformation of the Molecule, which is normally done in BeginOptimization(). 2003-10-31 23:36 vincefn * [r470] ObjCryst/wxCryst/wxRefinableObj.cpp: Allow any number of choices in WXDialogChooseFromRegistry(..) 2003-10-31 23:34 vincefn * [r469] ObjCryst/wxCryst/wxCryst.cpp: Do not call UpdateUI() in WXCrystObj::Layout(), to avoid very inefficient GUI update (scales as n^2 instead of expected n). 2003-10-31 17:59 vincefn * [r468] ObjCryst/ObjCryst/Molecule.cpp: In a molecule, give the full label for each atom rather than the scattering power type, in Molecule::GetComponentName(...). This is used for CIF output. 2003-10-28 21:19 vincefn * [r467] ObjCryst/ObjCryst/Molecule.cpp: Correctly set mpWXCrystObj for bond, bond angle and dihedral angle in constructors. 2003-10-24 21:12 vincefn * [r466] Fox/src/Fox.cpp: Set version to 1.5.1CVS, and remove redundant (memory leeking, too) 'new' statement. 2003-10-24 21:10 vincefn * [r465] ObjCryst/wxCryst/wxPowderPattern.cpp: Fixed display of powder pattern graph in wxMSW 2.4 2003-10-24 19:49 vincefn * [r464] ObjCryst/ObjCryst/DiffractionDataSingleCrystal.cpp, ObjCryst/ObjCryst/PowderPattern.cpp: When computing Chi2, move test to see if there is any data sooner in the code to avoid problems. 2003-10-24 18:55 vincefn * [r463] ObjCryst/wxCryst/wxCrystal.cpp: Fix behavior for wxMSW 2.4. (initial display of status bar on GL window, and avoid event when leaving the GL window). 2003-10-12 19:18 vincefn * [r462] ObjCryst/ObjCryst/Molecule.cpp, ObjCryst/wxCryst/wxCryst.cpp, ObjCryst/wxCryst/wxMolecule.cpp, ObjCryst/wxCryst/wxMolecule.h: Bugfix: correctly delete wx representations of Bond, Bond Angle and Dihedral Angle windows. 2003-10-12 13:14 vincefn * [r461] ObjCryst/ObjCryst/Molecule.cpp, ObjCryst/ObjCryst/PowderPattern.cpp: Small bugfixes. 2003-10-11 22:09 vincefn * [r460] ObjCryst/wxCryst/wxCryst.cpp, ObjCryst/wxCryst/wxCryst.h: When calling Enable(bool) for a window, also calls Enable(..) for sub-windows, so that they are effectively dis/enabled even if they are in a separete window or frame. 2003-10-11 21:31 vincefn * [r459] ObjCryst/wxCryst/wxMolecule.cpp: When removing a Bond, also offer to remove all Bond and Dihedral Angles that involve this bond. 2003-10-11 20:50 vincefn * [r458] ObjCryst/wxCryst/wxMolecule.cpp: Allow to remove multiple Atoms/Bonds/BondAngles/DihedralAngles using wxMultiChoiceDialog. 2003-10-11 09:01 vincefn * [r457] ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/DiffractionDataSingleCrystal.cpp, ObjCryst/ObjCryst/Molecule.cpp, ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/Scatterer.cpp, ObjCryst/ObjCryst/ScatteringData.cpp, ObjCryst/ObjCryst/ScatteringPower.cpp, ObjCryst/ObjCryst/UnitCell.cpp, ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/RefinableObj/RefinableObj.h: Added a pzrennt/children relationship to Clocks, so that a child clock clicks it parent(s) when it is clicked itself (check is made for loops when adding a parent). This is used to bypass calculations when an object and its sub-objects has not been modified since last calculations, bypassing more complex checks to determine what needs to be recomputed. 2003-10-04 21:45 vincefn * [r456] ObjCryst/RefinableObj/GlobalOptimObj.cpp, ObjCryst/RefinableObj/GlobalOptimObj.h: Add the ability to set a mximum time for the duration of the optimization. Also, store the actual time used for the optimization, for testing purposes. 2003-09-21 12:40 vincefn * [r455] ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPattern.h, ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.h: Added Labels on powder patterns (practically used for reflection names). 2003-09-19 22:40 vincefn * [r454] ObjCryst/ObjCryst/Molecule.cpp: To detect free torsion bonds, take into account when bond angle and dihedral angle restraints have been modified. Also, handle the case when we do not start from a minimum of a restraint when testing for torsions to break restraints. 2003-09-19 21:45 vincefn * [r453] ObjCryst/ObjCryst/ScatteringData.cpp: Take care of when the name of an X-Ray tube is not understood. 2003-08-13 11:32 vincefn * [r452] Fox/src-doc/faq.dox: Updated the FAQ regarding the use of the AntiBump in a Crystal structure. 2003-08-09 07:50 vincefn * [r451] ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/Crystal.h, ObjCryst/ObjCryst/IO.cpp, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h: Added a scale to the AntiBump/ProMerge cost in Crystal. 2003-08-09 07:45 vincefn * [r450] ObjCryst/RefinableObj/GlobalOptimObj.cpp: Keep record of how the wolrds have been swapped during parallel tempering, and modify the printed and saved display accordingly. 2003-08-05 20:29 vincefn * [r449] ObjCryst/ObjCryst/Molecule.cpp: Do not try flipping if there are no FlipGroups (and computing modulo[0] triggers a floating-point exception). 2003-07-31 19:15 vincefn * [r448] Fox/src/Fox.cpp: Set version to 1.5.0.4 2003-07-31 19:09 vincefn * [r447] ObjCryst/ObjCryst/Molecule.cpp: Avoid asin(x) error when abs(x)>1 2003-07-23 22:04 vincefn * [r446] Fox/src-doc/index.dox: Changed fox sourceforge download link. 2003-07-20 17:31 vincefn * [r444] ObjCryst/ObjCryst/ScatteringData.cpp: Correctly recompute resonant scattering factors when the wavelength has changed. 2003-07-19 23:32 vincefn * [r443] Fox/src-doc/index.dox: Update doc about known problems. 2003-07-19 16:47 vincefn * [r442] ObjCryst/ObjCryst/Molecule.cpp, ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxZScatterer.cpp: Changed all incorrect abs(...) to fabs(...) 2003-07-19 15:29 vincefn * [r441] ObjCryst/wxCryst/wxMolecule.cpp: Added a dialog to ask for the initial values of bond lengths, angles and dihedral angles. 2003-07-19 14:45 vincefn * [r440] Fox/src-doc/manual.dox, Fox/src/Fox.cpp: Updated version number to 1.5.0.3. Added the ability to profile Fox using Tau. Updated the documentation about bond, angle, dihedral angle lists, and rigid body mode. 2003-07-19 14:27 vincefn * [r439] ObjCryst/ObjCryst/Molecule.cpp, ObjCryst/ObjCryst/Molecule.h, ObjCryst/wxCryst/wxMolecule.cpp, ObjCryst/wxCryst/wxMolecule.h: Added Molecule::FindDihedralAngle(...) and Molecule::RigidifyWithDihedralAngles(). Also fixed a few display problems for the lists of bonds, angles and dihedral angles. 2003-07-19 00:04 vincefn * [r438] ObjCryst/ObjCryst/Molecule.cpp, ObjCryst/ObjCryst/Molecule.h, ObjCryst/wxCryst/wxMolecule.cpp, ObjCryst/wxCryst/wxMolecule.h: Implemented the option defining the flexibility of a Molecule, either using auto-detected free torsion angles (the default), or as a rigid body, or as a rigid body plus user-chosen torsion angles. Also, in a WXMolecule the lists of bonds, bond angles and dihedral angles are not shown by default, but can be displayed in separate windows. 2003-07-18 12:28 vincefn * [r437] ObjCryst/ObjCryst/IO.cpp: Handle situation where there are no data points for the powder pattern in an xml file. 2003-07-15 19:51 vincefn * [r436] Fox/src/Fox.cpp: Upgrade Fox version for last beta fixes. 2003-07-15 19:50 vincefn * [r435] ObjCryst/ObjCryst/PowderPattern.cpp: Fix computing powder pattern when there is no component. 2003-07-12 22:07 vincefn * [r434] ObjCryst/ObjCryst/PowderPattern.cpp: More fixes when adding powder pattern components while using integrated profiles. 2003-07-12 19:35 vincefn * [r433] ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.cpp: Handle cases when there is no observed powder pattern, or no component to calculate the powder pattern. 2003-07-12 13:29 vincefn * [r432] Fox/src/Fox.cpp: Update version to 1.5.0.1 2003-07-12 13:13 vincefn * [r431] ObjCryst/ObjCryst/ScatteringData.cpp: Correctly compute the number of reflection used below the max sin(theta)/lambda. 2003-07-12 12:52 vincefn * [r430] ObjCryst/ObjCryst/PowderPattern.cpp: Avoid computing log of weights when weight<=0. 2003-07-12 12:29 vincefn * [r429] ObjCryst/ObjCryst/PowderPattern.cpp: Avoid division by zero when computing weights of integrated profiles. 2003-07-12 12:27 vincefn * [r428] Fox/src/Fox.cpp: Workaround wxMSW 2.2.9 bug when updating scrollbars. 2003-07-10 13:43 vincefn * [r427] Fox/macosx.mak, Fox/src/Fox.cpp, Fox/src/macosx.mak, ObjCryst/ObjCryst/Atom.cpp, ObjCryst/ObjCryst/Molecule.cpp, ObjCryst/ObjCryst/ZScatterer.cpp, ObjCryst/rules-macosx.mak, ObjCryst/wxCryst/wxCrystal.cpp: Added support for MacOSX using Apple Development tools. 2003-07-09 12:47 vincefn * [r426] Fox/example/Cimetidine.xml: Set all weights to 0.01, to work in un-weighted mode since we do not have real sigmas. 2003-07-09 10:58 vincefn * [r425] Fox/src-doc/compile.dox, Fox/src-doc/index.dox: Removed refenrences to the glut library. 2003-07-08 21:45 vincefn * [r424] Fox/src-doc/manual.dox: Update doc with some information about the R and L checkboxes for refinable parameters. 2003-07-08 21:39 vincefn * [r423] ObjCryst/wxCryst/wxRefinableObj.cpp: Correct the display of R and L buttons for WXFieldRefPar. 2003-07-08 21:37 vincefn * [r422] ObjCryst/ObjCryst/PowderPattern.cpp: Correct bug with weights when using integrated profiles. 2003-07-07 19:31 vincefn * [r421] ObjCryst/ObjCryst/PowderPattern.cpp: Avoid division by zero when computing weights from null variances. 2003-07-07 00:12 vincefn * [r420] Fox/src/Fox.cpp: Created derived WXCrystScrolledWindow to dynamically adjust scrollbars to their correct values, for the Crystal, Powder Pattern, Single Crystal, and Global Optimization tabs. 2003-07-06 23:03 vincefn * [r419] ObjCryst/ObjCryst/Molecule.cpp, ObjCryst/ObjCryst/Molecule.h, ObjCryst/wxCryst/wxCryst.cpp, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxMolecule.cpp, ObjCryst/wxCryst/wxRefinableObj.cpp, ObjCryst/wxCryst/wxZScatterer.cpp: Try to diminish the number of graphical updates, especially for large Molecules. 2003-06-29 13:51 vincefn * [r418] Fox/src-doc/compile.dox: Added compiling notes for wxWindows 2.4.1 2003-06-29 12:40 vincefn * [r417] Fox/src/Fox.cpp: Set default maximum sin(theta)/lambda to 0.4 (resolution = 1.25 Angstroem). 2003-06-29 12:39 vincefn * [r416] ObjCryst/wxCryst/wxScatteringPower.cpp: Disabled use of Maximum likelihood parameter. 2003-06-29 12:29 vincefn * [r415] ObjCryst/ObjCryst/DiffractionDataSingleCrystal.cpp, ObjCryst/wxCryst/wxDiffractionSingleCrystal.cpp: Correctly compute Chi2, and avoid division by 0 when displaying the GoF when there is no diffraction data. 2003-06-29 12:28 vincefn * [r414] ObjCryst/wxCryst/wxCrystal.cpp: Correct position of cursor in OpenGL crystal view. 2003-06-28 22:25 vincefn * [r413] ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h: Corrections to correctly generate and use the OpenGL font display list under windows, as well as for multiple WXGLCrystalCanvas views. 2003-06-28 18:22 vincefn * [r412] ObjCryst/ObjCryst/Atom.cpp, ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/General.h, ObjCryst/ObjCryst/Molecule.cpp, ObjCryst/ObjCryst/Scatterer.cpp, ObjCryst/ObjCryst/ZScatterer.cpp, ObjCryst/rules-bc32.mak, ObjCryst/rules-gnu.mak, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h: Try to generate directly an OpenGL font, without need for the glut library. 2003-06-25 22:53 vincefn * [r411] Fox/ChangeLog, Fox/example/Cimetidine-powder.xml, Fox/example/Cimetidine.xml, Fox/example/ktartrate-textured.xml, Fox/example/ktartrate.xml, Fox/example/pbso4-joint.xml, Fox/src-doc/Doxyfile, Fox/src-doc/compile.dox, Fox/src-doc/example.dox, Fox/src-doc/faq.dox, Fox/src-doc/header.html, Fox/src-doc/index.dox, Fox/src-doc/manual.dox, Fox/src-doc/tutorial-cimetidine.dox, Fox/src-doc/tutorial-pbso4.dox: Updated documentation for Fox release 1.5. 2003-06-25 22:47 vincefn * [r410] ObjCryst/wxCryst/wxCrystal.cpp: Correctly generate short filenames for Fourier and Z-matrix file input. 2003-06-25 22:30 vincefn * [r409] ObjCryst/ObjCryst/Molecule.cpp: Removed (for the moment) the option to choose the flexibility type of the Molecule. 2003-06-25 22:13 vincefn * [r408] ObjCryst/wxCryst/wxCrystal.cpp: Use a shorter name for the Molecule when importing from a file with a Fenske-Hall Z-matrix. 2003-06-25 21:14 vincefn * [r407] Fox/src/Fox.cpp: Increase scroll size for crystal structures tab. 2003-06-25 21:13 vincefn * [r406] ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h: Added a menu to import a Molecule structure from a Fenske-Hall Z-Matrix. 2003-06-25 21:12 vincefn * [r405] ObjCryst/wxCryst/wxRefinableObj.cpp: In WXFieldRefPar, do not display tooltip or make the popup-menu to change limits available when the limits and refined buttons are not visible. 2003-06-25 21:08 vincefn * [r404] ObjCryst/ObjCryst/Molecule.cpp: Implemented copy constructor. 2003-06-25 20:38 vincefn * [r403] ObjCryst/doc/doc-main.h: Added warning about outdated documentation. 2003-06-24 20:54 vincefn * [r402] ObjCryst/ObjCryst/Molecule.cpp: Small fixes for better conformance with ISO C++, and a happier compilation with Borland bcc32. 2003-06-22 16:02 vincefn * [r401] Fox/src/Fox.cpp: et version 1.5. Added test code for Make{Polyhedron} 2003-06-22 15:47 vincefn * [r400] ObjCryst/ObjCryst/Polyhedron.cpp, ObjCryst/ObjCryst/Polyhedron.h, ObjCryst/ObjCryst/bc32.mak, ObjCryst/ObjCryst/gnu.mak, ObjCryst/wxCryst/wxCrystal.cpp: Added functions to create Molecule-based Polyhedra, MakeTetrahedron...MakeIcosahedron, etc... 2003-06-22 15:45 vincefn * [r399] ObjCryst/wxCryst/wxZScatterer.cpp: ZScatterer2Molecule will now avoid setting any DihedralAngle restraint, and will rather add every possible BondAngle restraint. 2003-06-22 15:42 vincefn * [r398] ObjCryst/ObjCryst/Molecule.cpp, ObjCryst/ObjCryst/Molecule.h: Added Molecule::FindBondAngle() and Molecule::GetConnectivityTable(). 2003-06-21 14:20 vincefn * [r397] ObjCryst/wxCryst/wxGlobalOptimObj.cpp: Always save as an xml file at the end of an optimization. 2003-06-21 14:19 vincefn * [r396] ObjCryst/ObjCryst/Molecule.cpp: Bring back the average Molecule position in internal coordinates to (0,0,0) during a global optimization, from time to time... 2003-06-21 12:11 vincefn * [r395] ObjCryst/ObjCryst/Molecule.cpp, ObjCryst/ObjCryst/Molecule.h, ObjCryst/wxCryst/wxMolecule.cpp: Changed the way special rotation groups are stored and used in the Molecule class, using sub-classes RotorGroup and FlipGroup. The latter class allows to exchange bonds around one atom, to either change the absolute configuration around that atom, or to do a 180� flip of the two bonds. 2003-06-14 21:06 vincefn * [r394] ObjCryst/wxCryst/wxCrystal.cpp: Auto-convert all newly generated ZPolyhedra to a Molecule. Removed the ability to create a ZScatterer. 2003-06-14 21:04 vincefn * [r393] ObjCryst/ObjCryst/Crystal.cpp: Exclude dummy atoms from CIF output and dynamical occupancy correction. 2003-06-14 19:10 vincefn * [r392] ObjCryst/wxCryst/wxZScatterer.cpp: Fixed ZScatterer2Molecule() so that it also works with Dummy atoms. 2003-06-14 19:08 vincefn * [r391] ObjCryst/ObjCryst/ZScatterer.cpp, ObjCryst/ObjCryst/ZScatterer.h: Added a direct access to the orthonormal coordinates of all ZAtoms, as well as to the index of the center atom. 2003-06-14 16:37 vincefn * [r390] ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/Molecule.cpp, ObjCryst/ObjCryst/Molecule.h, ObjCryst/ObjCryst/Scatterer.cpp, ObjCryst/ObjCryst/Scatterer.h, ObjCryst/ObjCryst/ZScatterer.cpp, ObjCryst/ObjCryst/ZScatterer.h, ObjCryst/wxCryst/wxMolecule.cpp, ObjCryst/wxCryst/wxZScatterer.cpp, ObjCryst/wxCryst/wxZScatterer.h: Added the conversion from a ZScatterer to a Molecule. 2003-06-12 21:14 vincefn * [r389] ObjCryst/ObjCryst/Molecule.cpp: Small fixes for compiling errors and a integer/float autoconversion bug, for the Borland C++ compiler bcc. 2003-06-12 18:57 vincefn * [r388] ObjCryst/ObjCryst/Crystal.cpp: In Crystal::CIFOutput(...), remove atoms that are fully overlapping with another atom (but keep it as a comment, just in case). 2003-06-06 21:46 vincefn * [r387] ObjCryst/ObjCryst/Molecule.cpp, ObjCryst/ObjCryst/Molecule.h: Made automatic the initial optimization of the Molecule conformation if the Likelihood is too high, in BeginOptimization() as well as RandomizeConformation(). 2003-06-05 22:34 vincefn * [r386] ObjCryst/ObjCryst/Molecule.cpp, ObjCryst/wxCryst/wxMolecule.cpp: The Bond and Dihedral Angles are now displayed and stored in the xml file as degrees. Also, reduced the debug output from the Molecule and derived objects. 2003-06-05 22:31 vincefn * [r385] ObjCryst/wxCryst/wxCryst.cpp, ObjCryst/wxCryst/wxCryst.h: Added the possibility of scaling the parameter for user display in WXFieldParBase (for angles). 2003-06-05 22:29 vincefn * [r384] ObjCryst/wxCryst/wxRefinableObj.cpp, ObjCryst/wxCryst/wxRefinableObj.h: WXFieldRefPar can now have "Fix" and "Limited" buttons hidden. 2003-06-05 10:21 vincefn * [r383] ObjCryst/RefinableObj/GlobalOptimObj.cpp: Make MonteCarloObj::Optimize() (slightly) more silent. 2003-06-03 22:56 vincefn * [r382] ObjCryst/ObjCryst/Molecule.cpp, ObjCryst/ObjCryst/Molecule.h, ObjCryst/wxCryst/wxMolecule.cpp, ObjCryst/wxCryst/wxMolecule.h: Implemented the functions to remove atoms, bonds and angles from a Molecule object. Also added the corresponding menus in WXMolecule. The MolBond, BondAngle and MolDihedralAngle now have a GetName() member function. 2003-06-03 22:52 vincefn * [r381] ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/RefinableObj/RefinableObj.h: RefinableObj::RemoveRestraint(...) and RefinableObj::RemovePar(...) now return an iterator to the next position. 2003-06-03 22:51 vincefn * [r380] ObjCryst/wxCryst/wxCrystal.cpp: Added display for the Antibump cost. Removed unused variable. 2003-06-03 20:28 vincefn * [r379] ObjCryst/wxCryst/wxCryst.cpp, ObjCryst/wxCryst/wxCryst.h: Added a direct access to menus in WXCrystMenuBar. 2003-06-03 18:25 vincefn * [r378] ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/RefinableObj/RefinableObj.h: Added RefinableObj::RemovePar(...). 2003-06-01 13:28 vincefn * [r377] ObjCryst/ObjCryst/Atom.cpp, ObjCryst/ObjCryst/Molecule.cpp, ObjCryst/ObjCryst/ZScatterer.cpp: Better colours for atom labels when their colour is bright. 2003-05-28 03:54 briantoby * [r376] ObjCryst/wxCryst/wxCrystal.cpp: Cleanup dialog header 2003-05-28 03:51 briantoby * [r375] ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h: Insert a dialog to set the cursor/view center coordinates 2003-05-27 07:10 vincefn * [r374] ObjCryst/wxCryst/wxCrystal.cpp: Fixed coordinates of OpenGL center of view in fractionnal coordinates. 2003-05-26 22:45 vincefn * [r373] ObjCryst/wxCryst/wxCrystal.cpp: Add different default colors for the first 3 Fourier maps to be loaded: red, blu and green. Also, make sure the short filename (i.e. no path) is used to label the Fourier Map. 2003-05-26 22:13 vincefn * [r372] Fox/src/Fox.cpp: Switched all wx unique ID to using WX_CRYSTID for a simpler approach. Also, added the ability to load several fourier maps from the command line. 2003-05-26 22:05 vincefn * [r371] ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h: Added a cursor (disabled by default) to point the center of the OpenGL crystal view. Also added a status line which shows the center coordinates, as well as the values of Fourier maps, if any are loaded. 2003-05-25 23:57 vincefn * [r370] ObjCryst/wxCryst/wxAtom.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/wxPowderPattern.cpp, ObjCryst/wxCryst/wxRefinableObj.cpp, ObjCryst/wxCryst/wxScatteringPower.cpp, ObjCryst/wxCryst/wxScatteringPowerSphere.cpp, ObjCryst/wxCryst/wxZScatterer.cpp: Converted most of wxWindows unique ID using WXCRYST_ID, now avoiding a global enum with all IDs. Only those that are shared between different cource files are still declared into the enum. 2003-05-25 21:21 briantoby * [r369] ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/wxCryst/wxCrystal.cpp: revise CIF generation routine and include in menu 2003-05-25 21:20 briantoby * [r368] ObjCryst/wxCryst/wxMolecule.cpp: Add #include (needed to compile on my machine) 2003-05-25 15:27 vincefn * [r367] ObjCryst/ObjCryst/Atom.cpp, ObjCryst/ObjCryst/Atom.h, ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/Crystal.h, ObjCryst/ObjCryst/Molecule.cpp, ObjCryst/ObjCryst/Molecule.h, ObjCryst/ObjCryst/Scatterer.h, ObjCryst/ObjCryst/ZScatterer.cpp, ObjCryst/ObjCryst/ZScatterer.h, ObjCryst/wxCryst/wxCryst.cpp, ObjCryst/wxCryst/wxCryst.h, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h, ObjCryst/wxCryst/wxMolecule.cpp: Moved to better lighting effects in the OpenGL display of crystal structures. Added the ability to display atm labels, in a separate display list to be easily enabled/disabled. Also added the WXCRYST_ID which will supply unique wxwindows' ID for all windows. 2003-05-24 12:21 vincefn * [r366] ObjCryst/ObjCryst/Molecule.cpp, ObjCryst/ObjCryst/Molecule.h: Update the Molecule class with better (agin) Random Moves for global optimization, using torsion angles. Added the interface to remove atoms, bonds, angles,... code to be added. 2003-05-22 19:28 vincefn * [r365] ObjCryst/ObjCryst/IO.cpp: After importing the powder pattern, update clock of powder pattern parameters. 2003-05-12 18:56 vincefn * [r364] ObjCryst/RefinableObj/GlobalOptimObj.cpp: Make auto-save of xml files use local time rather than gmt. 2003-05-09 14:24 vincefn * [r363] ObjCryst/ObjCryst/Scatterer.cpp: Correctly set type of gpRefParTypeScattConform{X,Y,Z} as gpRefParTypeScattConform. 2003-05-06 20:31 vincefn * [r362] ObjCryst/ObjCryst/Molecule.cpp: Correct formulas for the evaluation of dihedral angles, as well as avoid NaN in acos() due to rounding errors, and correctly save dihedral angles as "Angle" in xml. 2003-05-05 12:39 vincefn * [r361] ObjCryst/ObjCryst/Molecule.cpp, ObjCryst/ObjCryst/Molecule.h, ObjCryst/wxCryst/wxMolecule.cpp, ObjCryst/wxCryst/wxMolecule.h: Update to the Molecule class, especially to improve random moves using an internal Monte-Carlo test on each random move to directly avoid unacceptable conformations. Also introduced the identification of torsion angles and their use in random movements. in WXMolecule, the search for new bond/atoms/angles is disabled during an optimization, as it lead to a segmentation fault after some time, and valgrind failed to identify the problem (glibc ??). 2003-05-05 11:10 vincefn * [r360] ObjCryst/RefinableObj/GlobalOptimObj.cpp, ObjCryst/RefinableObj/GlobalOptimObj.h: Added the collection of statistical information on the Log(Likelihood) of individual objects during optimization. 2003-05-02 19:56 vincefn * [r359] ObjCryst/wxCryst/wxCryst.cpp, ObjCryst/wxCryst/wxMolecule.cpp, ObjCryst/wxCryst/wxMolecule.h: Correctly delete objects on destruction in some wx classes, and do not delete sizers as this will be done automatically by upper sizers (?). 2003-05-02 18:59 vincefn * [r358] ObjCryst/wxCryst/wxMolecule.cpp: Changed all WXDialogChooseFromVector(...) to WXDialogChooseFromVector(...) for comilation with bcc32. 2003-05-02 18:38 vincefn * [r357] ObjCryst/ObjCryst/Molecule.cpp, ObjCryst/ObjCryst/Molecule.h, ObjCryst/wxCryst/wxMolecule.cpp, ObjCryst/wxCryst/wxMolecule.h: Continued update of the Molecule class, now with the wxMolecule class. Basic functions are now working, but requires lots of optimizing and the specific handling of more complex molecules (cyclic,...), as well as more intelligent use of torsion angles, etc... 2003-04-14 12:35 vincefn * [r356] ObjCryst/ObjCryst/ScatteringData.cpp, ObjCryst/ObjCryst/ScatteringData.h, ObjCryst/Quirks/VFNStreamFormat.cpp, ObjCryst/Quirks/VFNStreamFormat.h, ObjCryst/wxCryst/wxCryst.h, ObjCryst/wxCryst/wxDiffractionSingleCrystal.cpp, ObjCryst/wxCryst/wxDiffractionSingleCrystal.h: Added a function (ScatteringData::PrintFhklCalcDetail) to output the calculated structure factors in, with detailed (non-resonant) individual structure factors for all scattering powers. Also added the ability to save this in wxDiffractionSingleCrystal. 2003-04-14 12:30 vincefn * [r355] ObjCryst/ObjCryst/ScatteringPower.cpp: Corrected ScatteringPowerAtom::GetForwardScatteringFactor() to take into account the constant C term from the international tables. 2003-04-14 09:32 vincefn * [r354] ObjCryst/ObjCryst/Crystal.cpp: Corrected comparisons in Crystal::CalcDistTable(), to correctly choose a unique position, due to approximations. 2003-04-10 22:02 vincefn * [r353] ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/Crystal.h, ObjCryst/ObjCryst/IO.cpp, ObjCryst/ObjCryst/Molecule.cpp, ObjCryst/ObjCryst/Molecule.h, ObjCryst/ObjCryst/gnu.mak, ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/wxCryst/bc32.mak, ObjCryst/wxCryst/gnu.mak, ObjCryst/wxCryst/wxCryst.h, ObjCryst/wxCryst/wxCrystal.cpp: Large update to the Molecule class. Basic input of atome, bonds, angles restraints, xml input/output, display with wx and OpenGL now work. Still a lot to do. 2003-04-10 21:59 vincefn * [r352] ObjCryst/RefinableObj/GlobalOptimObj.cpp: Correctly de-register GlobalOptimObj on destruction (not just in the parent class). 2003-04-06 19:04 vincefn * [r351] ObjCryst/ObjCryst/IO.cpp, ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPattern.h, ObjCryst/ObjCryst/ScatteringData.cpp, ObjCryst/ObjCryst/ScatteringData.h, ObjCryst/ObjCryst/ScatteringPower.cpp, ObjCryst/ObjCryst/ScatteringPower.h, ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.h, ObjCryst/wxCryst/wxScatteringPower.cpp: maximum Likelihood update. Added parameters to describe the positionnal error of atoms in the model, in each ScatteringPowerAtom. These isotropic errors are used to compute Luzzati factors and derive the 'most likely' structure factors in ScatteringData, with a variance associated to each calculated structure factor. This is used in PowderPattern to calculate the 'most likely' pattern, and associate a variance to each caculated point of the pattern, and therefore derive the overall variance (cumulating observed and model error) and the associated weight. Note that the above includes severe approximations to maximum likelihood pronciples, to keep pure gaussian likelihoods which are fast to calculate. More strict calculations of joint probabilities would require slower computations. This also includes several optimizations, to compute directly 'integrated' powder patterns (and the associated variances), without explicitely computing the full patterns. This leads to a computation speed close to that of extracted structure factors. Also a bit optimized is ScatteringData::PrepareCalcStructFactor(), using clocks. The function is still as ugly as before, though. 2003-04-06 18:53 vincefn * [r350] ObjCryst/RefinableObj/GlobalOptimObj.cpp: In MonteCarloObj, now save the 'auto-save option (mXMLAutoSave)', in the xml file. 2003-04-06 18:50 vincefn * [r349] ObjCryst/RefinableObj/RefinableObj.cpp: In RefinableObj::GetLogLikelihood(), now return by default the sum of the LogLikelihood() for the Restraints associated with this RefinableObj. 2003-04-06 18:49 vincefn * [r348] ObjCryst/ObjCryst/ZScatterer.cpp: Correctly click the 'scatterer clock' whenever a ZAtom has been modified. 2003-04-06 18:47 vincefn * [r347] ObjCryst/ObjCryst/Scatterer.cpp, ObjCryst/ObjCryst/Scatterer.h: Added Scatterer::GetClockScatterer(), to give a public access about when the scatterer was modified (position of scattering components, occupancies, scattering powers). 2003-04-06 18:46 vincefn * [r346] ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/Crystal.h: Added Crystal::GetClockScattCompList() to know when the scttering component list was last changed. 2003-04-03 22:03 vincefn * [r345] Fox/src-doc/compile.dox, Fox/src-doc/manual.dox: Small documentation update. 2003-03-23 13:34 vincefn * [r343] ObjCryst/ObjCryst/ZScatterer.cpp: Correctly take care of situations where there are 3 atoms or less, which lead to a crash in UpdateCoordinates(). 2003-03-22 19:23 vincefn * [r342] ObjCryst/ObjCryst/General.h: Added #include for the use of std::pair<>. 2003-03-16 23:22 vincefn * [r341] ObjCryst/ObjCryst/SpaceGroup.cpp, ObjCryst/ObjCryst/SpaceGroup.h: Added the calculation of the statistical "Expected Intensity Factor" for a given reflection. Also removed remnants of "geometrical structure factors". 2003-03-16 23:20 vincefn * [r340] ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPattern.h: Added the calculation of the normalization term of the likelihhod in the log(likelihood) calculation. This will be necessary when using variances on calculated intensities. 2003-03-15 22:16 vincefn * [r339] ObjCryst/ObjCryst/PowderPattern.cpp: Removed extra loop in PowderPattern::GetChi2(). 2003-03-15 21:18 vincefn * [r338] ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/Crystal.h, ObjCryst/ObjCryst/ZScatterer.cpp, ObjCryst/ObjCryst/ZScatterer.h, ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/RefinableObj/RefinableObj.h, ObjCryst/wxCryst/wxRefinableObj.cpp, ObjCryst/wxCryst/wxRefinableObj.h: Removed remnants of Cost Functions. 2003-03-15 15:01 vincefn * [r337] ObjCryst/wxCryst/wxAtom.cpp, ObjCryst/wxCryst/wxCryst.cpp, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h, ObjCryst/wxCryst/wxDiffractionSingleCrystal.cpp, ObjCryst/wxCryst/wxGlobalOptimObj.cpp, ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxRefinableObj.cpp, ObjCryst/wxCryst/wxScatterer.cpp, ObjCryst/wxCryst/wxScatteringPower.cpp, ObjCryst/wxCryst/wxScatteringPowerSphere.cpp, ObjCryst/wxCryst/wxZScatterer.cpp: Fixed compilation with Borland C++, now correctly using precompiled headers when available. 2003-03-15 14:41 vincefn * [r336] ObjCryst/wxCryst/wxAtom.cpp, ObjCryst/wxCryst/wxCryst.cpp, ObjCryst/wxCryst/wxCryst.h, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxDiffractionSingleCrystal.cpp, ObjCryst/wxCryst/wxGlobalOptimObj.cpp, ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxRefinableObj.cpp, ObjCryst/wxCryst/wxScatterer.cpp, ObjCryst/wxCryst/wxScatteringPower.cpp, ObjCryst/wxCryst/wxScatteringPowerSphere.cpp, ObjCryst/wxCryst/wxZScatterer.cpp: Fixed compilation with Borland C++, now correctly using precompiled headers when available. 2003-03-15 14:40 vincefn * [r335] ObjCryst/ObjCryst/IO.cpp: Fixed warning (unigned/signed comparison). 2003-03-15 13:59 vincefn * [r334] ObjCryst/ObjCryst/bc32.mak: Added a UnitCell class to hold all unit cell & spacegroup information, without any chemical information. The Crystal class now derives from UnitCell. 2003-03-15 12:37 vincefn * [r333] ObjCryst/wxCryst/wxCrystal.cpp: The Fourier map will now be correctly translated when the display limits of the Crystal have been changed after generating the Fourier map display list. The BoundingBox modification for Fourier map is now correctly taken into account. 2003-03-15 12:35 vincefn * [r332] ObjCryst/ObjCryst/gnu.mak: Added a UnitCell class to hold all unit cell & spacegroup information, without any chemical information. The Crystal class now derives from UnitCell. 2003-03-14 13:41 vincefn * [r331] ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/Crystal.h, ObjCryst/ObjCryst/IO.cpp, ObjCryst/ObjCryst/UnitCell.cpp, ObjCryst/ObjCryst/UnitCell.h, ObjCryst/wxCryst/wxCrystal.cpp: Added a UnitCell class to hold all unit cell & spacegroup information, without any chemical information. The Crystal class now derives from UnitCell. 2003-03-14 00:19 vincefn * [r330] ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h: Added a function to convert screen OpenGL coordinates to orthonormal coordinates in the Crystal reference frame. Use this so that when dragging the structure, it follows precisely the mouse (except for perspective effects). 2003-03-14 00:10 vincefn * [r329] ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/Crystal.h, ObjCryst/ObjCryst/IO.cpp, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h: Changed the calculation of distance table in Crystal structure to a simpler and more efficient version. Also, updated the Anti-Bump cost calculation to be alike a Log(Likelihood) cost. The need for a scale factor to this AntiBump cost, relative to the log(likelihhod) of other functions (Chi^2)still has to be evaluated. Now the Crystal:GetLogLikelihood() returns the Anti-Bump cost. 2003-03-08 23:10 vincefn * [r328] ObjCryst/ObjCryst/General.h: Added a SymmetricPairCompare comparator class for pairs where the two members play a symmetric role. 2003-03-08 21:33 vincefn * [r327] ObjCryst/example/pbso4/neutron.cpp, ObjCryst/example/pbso4/xray-single.cpp, ObjCryst/example/pbso4/xray.cpp: Remove AddCostFunction() from the examples. Also, use Max(sin(theta)/lambda)=0.25 for the two powder pattern examples. 2003-03-08 21:31 vincefn * [r326] ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPattern.h: Added PowderPattern::BeginOptimization() to fit the scale factor before the beginning of the optimization, and prepare all components. Also corrected the use of clocks to decide when Chi^2 needs to be recomputed. 2003-03-06 19:28 briantoby * [r325] ObjCryst/wxCryst/wxCrystal.cpp: remove buggy delete from UserSelectBoundingBox::UserSelectBoundingBox. Not sure if it is needed, but if it is ~UserSelectBoundingBox is the right place for it. 2003-03-06 05:41 briantoby * [r324] ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h: Moved UserSelectBoundingBox out from wxCrystal.h created new data type, BBox for bounding boxes. Implemented in UserSelectBoundingBox, UnitCellMapImport & WXGLCrystalCanvas Bug remaining: move access of mcellbbox and mmapbbox from UnitCellMapImport::GLInitDisplayList to WXGLCrystalCanvas::OnPaint (how?). 2003-03-04 20:55 briantoby * [r323] ObjCryst/wxCryst/wxCryst.h, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h: Create a new class: UserSelectBoundingBox to define a dialog box for bounding boxes separate atoms bounding box (mXmin...) from map bounding box (mXminF...) use UserSelectBoundingBox to set mXmin... (WXGLCrystalCanvas::OnChangeLimits) & mXminF (WXGLCrystalCanvas::OnFourierChangeBbox -- new) move mXmin... & mXminF to public & pass class pointer to UnitCellMapImport::GLInitDisplayList & UnitCellMapGLList::GenList Fix bug: opening a bad or nonexistant map caused core dump UnitCellMapImport::ImportGRD returns error condition if map can't be read WXGLCrystalCanvas::OnLoadFourier use GetPath in case map is not in pwd WXGLCrystalCanvas::LoadFourier check for and respond to map read errors 2003-03-02 21:46 vincefn * [r322] ObjCryst/ObjCryst/DiffractionDataSingleCrystal.cpp: Correctly initialize mHasObservedData. 2003-03-02 13:01 vincefn * [r321] ObjCryst/ObjCryst/DiffractionDataSingleCrystal.cpp, ObjCryst/ObjCryst/DiffractionDataSingleCrystal.h, ObjCryst/ObjCryst/IO.cpp, ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPattern.h, ObjCryst/ObjCryst/ZScatterer.cpp, ObjCryst/RefinableObj/GlobalOptimObj.cpp, ObjCryst/RefinableObj/GlobalOptimObj.h, ObjCryst/RefinableObj/LSQNumObj.cpp, ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/RefinableObj/RefinableObj.h, ObjCryst/doc/doxygen.config, ObjCryst/doc/gnu.mak, ObjCryst/wxCryst/wxDiffractionSingleCrystal.cpp, ObjCryst/wxCryst/wxDiffractionSingleCrystal.h, ObjCryst/wxCryst/wxGlobalOptimObj.cpp, ObjCryst/wxCryst/wxGlobalOptimObj.h, ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.h: Ongoing switch from Cost Functions to log(Likelihood): the diffraction objects (PowderPattern, DiffractionDataSingleCrystal) and the global optimization objects have been converted to the new interface, and now Chi^2 is used as a criterion rather than the old cost functions. 2003-03-02 12:59 vincefn * [r320] Fox/src/Fox.cpp: Added a command-line option to select the debug level in Fox. 2003-02-27 11:00 vincefn * [r319] ObjCryst/wxCryst/wxCryst.h, ObjCryst/wxCryst/wxRefinableObj.cpp, ObjCryst/wxCryst/wxRefinableObj.h, ObjCryst/wxCryst/wxZScatterer.cpp: Added a button to toggle the 'limited' flag of refinable parameters. Also added the occupancy field of atoms in ZScatterer. 2003-02-26 18:22 vincefn * [r318] ObjCryst/wxCryst/wxCrystal.cpp: Correctly allocate array of wxString. 2003-02-26 18:06 vincefn * [r316] ObjCryst/ObjCryst/ZScatterer.cpp: Now overall ZScatterer occupancy is correctly taken into account. 2003-02-20 03:59 briantoby * [r315] Fox/src/Fox.cpp: correct spelling (& tryout cvs commit) 2003-02-17 22:53 vincefn * [r314] Fox/src-doc/index.dox, Fox/src-doc/manual.dox, Fox/src/Fox.cpp: Modified doc about using Brian Toby's FORGRID to generate fourier maps .grd files. Updated Fox version to 1.5CVS. 2003-02-17 22:39 vincefn * [r313] ObjCryst/wxCryst/wxCrystal.cpp: For Fourier maps, dimmed back side of triangles for a better contrast between front and back sides. Disabled Shininess, due to an issue with normals (and non-orthogonal unit cells ?). Display "Busy" indicator when generating fourier displays. 2003-02-16 21:56 vincefn * [r312] ObjCryst/wxCryst/wxCryst.h, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h: Finished adding classes UnitCellMapImport and UnitCellMapGLList to store fourier map data and handle display using OpenGL, replacing old code. 2003-02-16 21:51 vincefn * [r311] ObjCryst/CrystVector/CrystVector.cpp: Corrected debug messages. 2003-02-08 15:28 vincefn * [r310] ObjCryst/ObjCryst/SpaceGroup.cpp: Removed useless message used for debug. 2003-02-07 23:15 vincefn * [r309] ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h: Begun addition of class to store & display unit cell (fourier) maps using OpenGL. 2003-02-05 21:19 vincefn * [r308] ObjCryst/ObjCryst/ZScatterer.cpp: Fixed bug when exporting to a Fenske-Hall z-matrix, the 4th atom was always repeated twice 2003-02-05 09:59 vincefn * [r307] ObjCryst/wxCryst/wxCryst.cpp, ObjCryst/wxCryst/wxCryst.h: Replaced wxString members by std c++ strings. 2003-02-04 23:41 vincefn * [r306] ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h: in OpenGL view of crystal structures, shift-dragging with left mouse button now changes the center of rotation of the crystal structure. (previously only the center of the view was changed, so that the rotation was off-centered). This allows 'real' zooming on part of the structure. 2003-02-02 20:17 vincefn * [r304] Fox/src-doc/compile.dox, Fox/src-doc/example.dox, Fox/src-doc/index.dox, Fox/src-doc/manual.dox, Fox/src-doc/tricks.dox: Fixed documentation (mino errors, wording) from Brian Toby (brian.toby at NIST.gov) 2003-01-29 21:29 vincefn * [r303] ObjCryst/rules-gnu.mak: Added "-lGL -lGLU" for opengl comilation, as wx-config does not include it for wxWindows <=2.2 2003-01-29 20:54 vincefn * [r302] Fox/src/Fox.cpp: Fixed typo. 2003-01-29 20:44 vincefn * [r301] Fox/src-doc/Alumina-Fourier.png, Fox/src-doc/gnu.mak, Fox/src-doc/index.dox, Fox/src-doc/manual.dox, Fox/src-doc/screenshot.dox, Fox/src/Fox.cpp, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h: Added the ability to display 3D Crystal structure and GSAS/EXPGUI .grd fourier maps directly with a command line option. 2003-01-28 21:58 vincefn * [r300] Fox/gnu.mak: Removed doumentation generation from doxygen from "make all" target. 2003-01-28 21:05 vincefn * [r299] ObjCryst/RefinableObj/RefinableObj.cpp: Fixed missing "typename". 2003-01-28 20:54 vincefn * [r298] ObjCryst/ObjCryst/Molecule.cpp, ObjCryst/ObjCryst/ScatteringPower.cpp, ObjCryst/RefinableObj/RefinableObj.cpp: Replaced all STL at() operators by [], to be able to compile with gcc<3.0 2003-01-27 22:23 vincefn * [r297] ObjCryst/RefinableObj/RefinableObj.cpp: Add missing #include 2003-01-22 09:22 vincefn * [r296] ObjCryst/wxCryst/bc32.mak: Fixed linking of files for bcc. 2003-01-22 00:04 vincefn * [r295] Fox/ChangeLog: Added the ability to display Fourier maps from GSAS, programmed by Michael Y. Polyakov (myp at andrew.cmu.edu), working with Brian Toby (Brian.Toby at NIST.gov) NOTE: Some files necessary to compile are not in the CVS but only in the full source packages. 2003-01-21 23:58 vincefn * [r294] ObjCryst/wxCryst/bc32.mak: Added the ability to display Fourier maps from GSAS, programmed by Michael Y. Polyakov (myp at andrew.cmu.edu), working with Brian Toby (Brian.Toby at NIST.gov) NOTE: Some files necessary to compile are not in the CVS but only in the full source packages. 2003-01-21 23:46 vincefn * [r293] ObjCryst/wxCryst/gnu.mak, ObjCryst/wxCryst/wxCryst.h, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h: Added the ability to display Fourier maps from GSAS, programmed by Michael Y. Polyakov (myp at andrew.cmu.edu), working with Brian Toby (Brian.Toby at NIST.gov) NOTE: Some files necessary to compile are not in the CVS but only in the full source packages. 2003-01-16 21:18 vincefn * [r292] ObjCryst/ObjCryst/PowderPattern.cpp: Fixed reading of powder pattern data 'FullProf format #4' due to handling of whitespaces by sscanf(). 2002-12-17 22:33 vincefn * [r291] Fox/src-doc/index.dox, Fox/src-doc/manual.dox: Update doc (again) for Fox v1.3. 2002-12-17 22:15 vincefn * [r290] Fox/rules-gnu.mak: Removed useless rules-gnu.mak file. 2002-12-16 13:43 vincefn * [r289] Fox/src/Fox.cpp, Fox/src/Fox.ico, Fox/src/Fox.rc, Fox/src/Fox.xcf, Fox/src/Fox.xpm: Added an icon for FOX (windows icon, and for the main frame under both Linux and windows). 2002-12-16 12:23 vincefn * [r288] ObjCryst/ObjCryst/bc32.mak, ObjCryst/wxCryst/bc32.mak: Move ScatteringPowerFullerene to ScatteringPowerSphere. 2002-12-16 12:15 vincefn * [r287] Fox/ChangeLog, Fox/LICENSE, Fox/README, Fox/src-doc/compile.dox, Fox/src-doc/gnu.mak, Fox/src-doc/index.dox, Fox/src-doc/manual.dox, Fox/src/Fox.cpp: Get all files ready for Fox v1.3. Also fix a bug when using command-line option "-o". 2002-12-15 20:04 vincefn * [r286] ObjCryst/ObjCryst/IO.cpp, ObjCryst/ObjCryst/ScatteringPowerFullerene.cpp, ObjCryst/ObjCryst/ScatteringPowerFullerene.h, ObjCryst/ObjCryst/ScatteringPowerSphere.cpp, ObjCryst/ObjCryst/ScatteringPowerSphere.h, ObjCryst/ObjCryst/bc32.mak, ObjCryst/ObjCryst/gnu.mak, ObjCryst/wxCryst/bc32.mak, ObjCryst/wxCryst/gnu.mak, ObjCryst/wxCryst/wxCryst.h, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h, ObjCryst/wxCryst/wxScatteringPowerFullerene.cpp, ObjCryst/wxCryst/wxScatteringPowerFullerene.h, ObjCryst/wxCryst/wxScatteringPowerSphere.cpp, ObjCryst/wxCryst/wxScatteringPowerSphere.h: Replaced ScatteringPowerFullerene by ScatteringPowerSphere. 2002-12-15 19:38 vincefn * [r285] ObjCryst/wxCryst/wxPowderPattern.cpp: Fix long integer formating in printf(). 2002-12-15 15:24 vincefn * [r284] ObjCryst/ObjCryst/PowderPattern.cpp: Reset number of points to 0 in PowderPattern::ImportPowderPatternMultiDetectorLLBG42(). Make sure display is correctly updated after importing a new powder pattern. 2002-12-15 14:45 vincefn * [r283] ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPattern.h, ObjCryst/wxCryst/wxCryst.h, ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.h: Added two new data formats for powder pattern data, Fullprof #4 and FullProf #6 (multi-detector). 2002-12-08 22:32 vincefn * [r282] ObjCryst/RefinableObj/RefinableObj.cpp: Fixed bug which prevented correct printing of RefinablePar in RefinableObj::Print() in non-debug mode. 2002-12-05 12:46 vincefn * [r281] ObjCryst/ObjCryst/ZScatterer.cpp: Remove fixed array length in ZScatterer::GLInitDisplayList(), so that molecules with more than 100 atoms can be displayed. 2002-12-03 22:01 vincefn * [r280] ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.h: Fix: when the parameters (limits, number of points) of the powder pattern have changed, the list of HKL are regenerated for a diffraction phase. Also, the limits of the displayed graph (wxPowderPatternGraph) are correctly reset. 2002-11-30 22:42 vincefn * [r279] ObjCryst/ObjCryst/ScatteringPower.cpp, ObjCryst/ObjCryst/ScatteringPower.h: Changed ScatteringComponentList stoarge to the STL (vector). Also removed a bug in ScttareingComponent::Print() when there is no sccatering power. 2002-11-30 22:01 vincefn * [r278] ObjCryst/ObjCryst/Crystal.cpp: In constructor, call InitOptions() before doing the rest of the initialization, as parameters initialization partly depends on options. 2002-11-29 23:39 vincefn * [r277] ObjCryst/ObjCryst/Molecule.cpp, ObjCryst/ObjCryst/Molecule.h: Continue adding Molecule class... Still in progress... 2002-11-29 22:54 vincefn * [r276] ObjCryst/ObjCryst/SpaceGroup.cpp: Correct bug in determination of systematic extinctions. Now center of symmetry not in (0,0,0) are correctly taken into account. Same (but less important) for translations. 2002-11-28 19:58 vincefn * [r275] Fox/src-doc/tutorial-pbso4.dox: Correct PbSO4 tutorial doc. 2002-11-27 19:39 vincefn * [r274] Fox/src-doc/tutorial-pbso4.dox: Specified that the X-Ray tube was Cu for the X-Ray data in the tutorial. 2002-11-20 10:45 vincefn * [r273] Fox/src-doc/index.dox: Added Fox article news & link. 2002-11-20 09:56 vincefn * [r272] Fox/src-doc/header.html: Corrected wrong css filename... 2002-11-07 22:12 vincefn * [r271] ObjCryst/ObjCryst/bc32.mak, ObjCryst/wxCryst/bc32.mak: Added Molecule and ScatteringPowerFullerene to bc32 makefiles. 2002-11-07 22:00 vincefn * [r270] ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/IO.cpp, ObjCryst/ObjCryst/ScatteringPowerFullerene.cpp, ObjCryst/ObjCryst/ScatteringPowerFullerene.h, ObjCryst/wxCryst/gnu.mak, ObjCryst/wxCryst/wxAtom.cpp, ObjCryst/wxCryst/wxCryst.h, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h, ObjCryst/wxCryst/wxScatteringPowerFullerene.cpp, ObjCryst/wxCryst/wxScatteringPowerFullerene.h: Added ScatteringPowerFullerene. 2002-11-06 10:56 vincefn * [r269] ObjCryst/ObjCryst/Molecule.cpp, ObjCryst/ObjCryst/Molecule.h, ObjCryst/ObjCryst/gnu.mak: Added new "Molecule" scatterer (code still incomplete). 2002-11-01 15:49 vincefn * [r268] Fox/src-doc/example.dox: Corrected the formatting of some examples. 2002-10-30 14:12 vincefn * [r267] ObjCryst/rules-gnu.mak: Updated rules-gnu.mak to use wx-config to get compile and linking options for wxGTK. 2002-10-24 22:22 vincefn * [r266] Fox/src/Fox.cpp: Added Fox command-line options, for no-GUI use of Fox. 2002-10-21 10:36 vincefn * [r265] Fox/bc32.mak: Fixed 'make update' paths 2002-10-21 09:57 vincefn * [r264] ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/RefinableObj/RefinableObj.h: Changed ObjRegistry to store all objects as a vector. 2002-10-20 22:08 vincefn * [r263] Fox/src-doc/fox.png, Fox/src-doc/gnu.mak: Removed useless fox.png file. 2002-10-20 21:50 vincefn * [r262] ObjCryst/RefinableObj/GlobalOptimObj.cpp, ObjCryst/RefinableObj/GlobalOptimObj.h, ObjCryst/wxCryst/wxGlobalOptimObj.cpp: Removed the "Automatic retry from best config" experimental option. 2002-10-20 21:22 vincefn * [r261] Fox/src-doc/compile.dox: Update compile doc for glut paths with the Borland compiler. 2002-10-20 21:15 vincefn * [r260] Fox/src-doc/compile.dox: Updated compile documentation. 2002-10-20 20:59 vincefn * [r259] Fox/src-doc/header.html: Documentation: correct the "Fox Home Page" link. 2002-10-20 20:40 vincefn * [r258] Fox/gnu.mak: 'make clean' will also do a 'make clean' in the ObjCryst sub-directory. 2002-10-20 18:09 vincefn * [r257] ObjCryst/RefinableObj/RefinableObj.cpp: Added missing mvpRefPar.clear() when restting the list of refinable parameters. 2002-10-20 17:26 vincefn * [r256] ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/RefinableObj/RefinableObj.h: Use STL to store the list of RefinablePar (vector). 2002-10-20 16:47 vincefn * [r255] ObjCryst/ObjCryst/Atom.cpp, ObjCryst/ObjCryst/ScatteringPower.cpp, ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/RefinableObj/RefinableObj.h: Changed the base Restraint class to a minimal interface defining only the Type of parameter/restraint, and the virtual function GetLogLikelihood(). This begins the move to Likelihood rather than "costs" and also the use of the STL.. 2002-10-08 14:04 vincefn * [r254] ObjCryst/ObjCryst/IO.cpp: Allow the ScatteringPower of an Atom to be a generic ScatteringPower (not necessary a ScatteringPowerAtom). 2002-10-08 13:02 vincefn * [r253] ObjCryst/ObjCryst/Atom.cpp, ObjCryst/ObjCryst/Atom.h: Allow the ScatteringPower of an Atom to be a generic ScatteringPower (not necessary a ScatteringPowerAtom). 2002-10-08 12:44 vincefn * [r252] ObjCryst/ObjCryst/DiffractionDataSingleCrystal.cpp, ObjCryst/wxCryst/wxDiffractionSingleCrystal.cpp: Fixed the generation of reflection arrays for simulation mode (the Iobs IobsSigma and IobsWeight were not correctly generated). 2002-10-07 13:12 vincefn * [r251] ObjCryst/RefinableObj/IO.h: Added "using namespace std" 2002-10-05 12:02 vincefn * [r250] ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/Crystal.h, ObjCryst/ObjCryst/IO.cpp: Added option to allow pseudo-crystallographic symmetry: i.e. an option not to constrain the lattice parameters from the spacegroup settings. Also separated Crystal::InitOptions() and Crystal::Init(...) so that the options are not set to their default values each time the spacegroup is changed. 2002-10-05 11:58 vincefn * [r249] Fox/src/Fox.cpp: Updated Fox version to 1.5(CVS) 2002-10-04 20:25 vincefn * [r248] ObjCryst/wxCryst/wxCryst.h, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h: Added menu entry to set (relative) limits on all scatterers translation parameters (x,y,z). 2002-09-29 20:11 vincefn * [r247] ObjCryst/Quirks/Chronometer.h, ObjCryst/Quirks/VFNDebug.cpp, ObjCryst/rules-gnu.mak: Small changes due to the move to gcc 3.2: #include changed to , and /usr/local/include removed from include list as it is already a default path. 2002-09-25 21:03 vincefn * [r246] Fox/bc32.mak: Fixed 'make clean' in bc32.mak with the correct path for the ObjCryst directory. 2002-09-25 20:32 vincefn * [r245] ObjCryst/RefinableObj/GlobalOptimObj.cpp, ObjCryst/RefinableObj/GlobalOptimObj.h, ObjCryst/wxCryst/wxGlobalOptimObj.cpp: Added an EXPERIMENTAL (meaning it is likely to be removed) option to restart automatically from the best configuration when too many trials have been made since the best configuration. 2002-09-25 19:57 vincefn * [r244] ObjCryst/ObjCryst/ScatteringData.cpp: Correctly recalculate structure factors when only occupancies have changed. 2002-09-22 13:03 vincefn * [r243] ObjCryst/wxCryst/bc32.mak, ObjCryst/wxCryst/gnu.mak: Finished altering makefiles after a move of Fox in a separate CVS module. 2002-09-22 13:01 vincefn * [r242] ObjCryst/ObjCryst/SpaceGroup.cpp: Prevent false systematic extinction detection due to rounding errors (e.g. under Linux/gcc2.96/optimized compilation in P2/c, 20-2 was extinct..) 2002-09-22 12:57 vincefn * [r241] Fox/gnu.mak: Corrected "make install" for Linux, Fox is in src/ 2002-09-15 15:21 vincefn * [r240] Fox/src-doc/gnu.mak: Make sure we only regenerate the html documentation if necessary. 2002-09-15 14:14 vincefn * [r239] ObjCryst, ObjCryst/.cvsignore: Added .xvpics 2002-09-15 14:01 vincefn * [r238] ObjCryst/wxCryst/Fox.cpp, ObjCryst/wxCryst/Fox.rc: Removed Fox.cpp and Fox.rc, now in an independent module. 2002-09-15 14:00 vincefn * [r237] ObjCryst/rules-bc32.mak: Changed default ObjCryst path on win32 systems. 2002-09-15 13:56 vincefn * [r236] Fox/src/bc32.mak: Fixed Borland compilation (wrong ObjCryst path). 2002-09-15 10:50 vincefn * [r235] Fox/src-doc/AlMePO.png, Fox/src-doc/Doxyfile, Fox/src-doc/Fox.png, Fox/src-doc/Fox.xcf, Fox/src-doc/LaMg2NiD7.png, Fox/src-doc/TriPhenylPhosphite.png, Fox/src-doc/algorithm.png, Fox/src-doc/crystal.png, Fox/src-doc/diffractionsinglecrystal.png, Fox/src-doc/fox-top.png, Fox/src-doc/fox.png, Fox/src-doc/gnu.mak, Fox/src-doc/powder.png: Finished adding initial FOx documentation. 2002-09-15 10:46 vincefn * [r234] Fox/src-doc, Fox/src-doc/.cvsignore, Fox/src-doc/algorithm.map, Fox/src-doc/compile.dox, Fox/src-doc/crystal.map, Fox/src-doc/development.dox, Fox/src-doc/diffractionsinglecrystal.map, Fox/src-doc/example.dox, Fox/src-doc/faq.dox, Fox/src-doc/footer.html, Fox/src-doc/fox-top.map, Fox/src-doc/fox.css, Fox/src-doc/header.html, Fox/src-doc/index.dox, Fox/src-doc/manual.dox, Fox/src-doc/powder.map, Fox/src-doc/screenshot.dox, Fox/src-doc/tricks.dox, Fox/src-doc/tutorial-cimetidine.dox, Fox/src-doc/tutorial-pbso4.dox: Added Fox documentation in the form of doxygen input files. 2002-09-15 10:38 vincefn * [r229] Fox, Fox/.cvsignore, Fox/README, Fox/bc32.mak, Fox/example, Fox/example/Cimetidine-powder.xml, Fox/example/Cimetidine.xml, Fox/example/brucite-textured.xml, Fox/example/ktartrate-textured.xml, Fox/example/ktartrate.xml, Fox/example/pbso4-joint.xml, Fox/example/tutorial-cimetidine, Fox/example/tutorial-cimetidine/backgd.txt, Fox/example/tutorial-cimetidine/cime.dat, Fox/example/tutorial-cimetidine/cime.fhz, Fox/example/tutorial-cimetidine/cime.pdb, Fox/example/tutorial-cimetidine/test.xml, Fox/example/tutorial-pbso4, Fox/example/tutorial-pbso4/neutron-backgd.dat, Fox/example/tutorial-pbso4/neutron.dat, Fox/example/tutorial-pbso4/xray-backgd.dat, Fox/example/tutorial-pbso4/xray.dat, Fox/gnu.mak, Fox/rules-gnu.mak, Fox/src, Fox/src/.cvsignore, Fox/src/Fox.cpp, Fox/src/Fox.rc, Fox/src/bc32.mak, Fox/src/gnu.mak: Initial revision 2002-08-01 18:09 vincefn * [r227] ObjCryst/wxCryst/wxRefinableObj.cpp: Correctly hide/show a wxRefPar field when the Used status of the corresponding RefinablePar has changed (for spacegroup). 2002-08-01 17:57 vincefn * [r226] ObjCryst/wxCryst/wxPowderPattern.cpp: Correctly zoom in on diffraction powder pattern graph, when zoomed box goes beyond actual 2theta limits. Also, keep zoom parameters when updating the display. 2002-08-01 17:48 vincefn * [r225] ObjCryst/ObjCryst/ScatteringCorr.cpp: Correctly test if the linear polarization rate has changed. 2002-07-08 19:05 vincefn * [r224] ObjCryst/ObjCryst/ScatteringCorr.cpp: Changed default global optimization steps for preferred orientation using the March-Dollase model, hoping to improve success rate for complex structures. Still far from being satisfactory... 2002-07-08 18:23 vincefn * [r223] ObjCryst/wxCryst/wxGlobalOptimObj.cpp: Comment out option to save complete parameters evolution in wxGlobalOptimObj. 2002-07-07 12:58 vincefn * [r222] ObjCryst/wxCryst/wxCryst.cpp, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxRefinableObj.cpp: Added a few debugging messages (again...). 2002-07-07 12:30 vincefn * [r221] ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxRefinableObj.cpp, ObjCryst/wxCryst/wxZScatterer.cpp: Improved a few debugging messages in UpdateUI() functions. 2002-07-07 12:07 vincefn * [r220] ObjCryst/wxCryst/wxGlobalOptimObj.cpp, ObjCryst/wxCryst/wxGlobalOptimObj.h: Fixed UI update of WXGlobalOptimObj. 2002-07-07 12:06 vincefn * [r219] ObjCryst/ObjCryst/ScatteringPower.cpp, ObjCryst/ObjCryst/ZScatterer.cpp: Corrected a bug in the ZScatterer copy constructore, and fixed a few debugging messages. 2002-07-05 19:25 vincefn * [r218] ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxRefinableObj.cpp: Fixed a bug when removing a ScatteringPower from a Crystal (correct delete, and removing from the sub-RefObj registry). Also added a number of debug messages. 2002-07-01 19:53 vincefn * [r217] ObjCryst/ObjCryst/Atom.cpp, ObjCryst/ObjCryst/Atom.h, ObjCryst/ObjCryst/ScatteringPower.cpp, ObjCryst/ObjCryst/ScatteringPower.h: Removed remaining GetBiasingCost(). 2002-07-01 19:33 vincefn * [r216] ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/Crystal.h, ObjCryst/ObjCryst/ScatteringCorr.cpp, ObjCryst/ObjCryst/ScatteringCorr.h, ObjCryst/ObjCryst/ZScatterer.cpp, ObjCryst/ObjCryst/ZScatterer.h, ObjCryst/RefinableObj/GlobalOptimObj.cpp, ObjCryst/RefinableObj/GlobalOptimObj.h, ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/RefinableObj/RefinableObj.h: Removed the experimental generic Biasing of parameters, in RefinableObj, RefinablePar and Restraint. (i.e. enable biasing, GetBiasingCost, etc..). It is better to have smarter algorithm, and objects with better random moves. Added the ability to choose a type a parameters for a GlobalOptRandomMove in RefinableObj. 2002-07-01 14:39 vincefn * [r215] ObjCryst/ObjCryst/ScatteringCorr.cpp: Modified the global optimization random move for March-Dollase texture objects, using biased probability distribution, hoping to improve the convergence rate... Still requires some playing with the parameters... 2002-06-30 22:29 vincefn * [r214] ObjCryst/RefinableObj/RefinableObj.cpp: In RefinablePar::MutateTo, no update or clock click() is made if the value is strictly equal to the current value. 2002-06-30 10:04 vincefn * [r213] ObjCryst/RefinableObj/GlobalOptimObj.cpp: Correctly regenerate parameter list after removing a sub-object. (lead to a bug if one optimization had already been done). 2002-06-27 21:28 vincefn * [r212] ObjCryst/RefinableObj/GlobalOptimObj.cpp: Added missing #include 2002-06-27 18:57 vincefn * [r211] ObjCryst/RefinableObj/GlobalOptimObj.cpp: Also make report every 3000 moves for Parallel Tempering. Add "accept" column title in GlobalOptimHistory.out (when recording all parameters). 2002-06-27 06:36 vincefn * [r210] ObjCryst/wxCryst/wxCryst.cpp: Reverted event handler for wx RefPar name so that right-click is handled... 2002-06-26 23:10 vincefn * [r209] ObjCryst/RefinableObj/IO.cpp: Fixed compilation bug with Borland c++ (why ?) 2002-06-26 22:54 vincefn * [r208] ObjCryst/RefinableObj/GlobalOptimObj.cpp: Fixed Borland c++ compiling error with order of #includes (why?) 2002-06-26 22:25 vincefn * [r207] ObjCryst/RefinableObj/GlobalOptimObj.cpp, ObjCryst/RefinableObj/GlobalOptimObj.h, ObjCryst/wxCryst/wxGlobalOptimObj.cpp: Added two options for global optimizations: 1: to save the history of the evolution of all parameters (as text) 2: to periodically save the complete ObjCryst++ environment as an xml file. 2002-06-26 22:24 vincefn * [r206] ObjCryst/wxCryst/Fox.cpp, ObjCryst/wxCryst/wxCryst.cpp, ObjCryst/wxCryst/wxRefinableObj.cpp: Begun adding tooltips. 2002-06-26 22:16 vincefn * [r205] ObjCryst/RefinableObj/RefinableObj.cpp: Fixed bug in memory allocation for ObjRegistry. Thanks to valgrind, http:////developer.kde.org/~sewardj/ for revealing this... 2002-06-24 21:27 vincefn * [r204] ObjCryst/wxCryst/wxCryst.h, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h, ObjCryst/wxCryst/wxGlobalOptimObj.cpp, ObjCryst/wxCryst/wxGlobalOptimObj.h, ObjCryst/wxCryst/wxZScatterer.cpp: Changed a bit wx menus to make them clearer (hopefully). Added the menu entry to duplicate a scatterer in wxCrystal. 2002-06-24 20:38 vincefn * [r203] ObjCryst/ObjCryst/ScatteringData.cpp: Faster application of global Temperature factor (skipped if unnecessary, limited to the used number of reflections). Also fixed non-initialized polarization rate. 2002-06-24 20:36 vincefn * [r202] ObjCryst/wxCryst/wxRefinableObj.cpp: Correct un-initialized parameter. 2002-06-24 20:35 vincefn * [r201] ObjCryst/ObjCryst/ScatteringPower.cpp, ObjCryst/ObjCryst/ScatteringPower.h: Added default constructor, to avoid using un-initialized parameters 2002-06-24 20:31 vincefn * [r200] ObjCryst/ObjCryst/Atom.cpp, ObjCryst/ObjCryst/ZScatterer.cpp: Fixed copy constructors so that the attributes of all RefinablePar (limits, flags) are also copied. 2002-06-24 20:06 vincefn * [r199] ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/RefinableObj/RefinableObj.h: Added method to copy the attributes (limits, flags) of Restraint and RefinablePar. 2002-06-17 19:50 vincefn * [r198] ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h: Added "#if OBJCRYST_GL" 's to enable compilation with wxWindows but without OpenGL. (still not very clean, as changes the header) 2002-06-17 19:09 vincefn * [r197] ObjCryst/ObjCryst/PowderPattern.cpp: Now correctly initializing PowderPattern::mNbPointUsed in constructors. 2002-06-17 19:06 vincefn * [r196] ObjCryst/ObjCryst/ZScatterer.cpp: Foxed memory leak: on destruction of ZScatterer, destroy the ZAtom in the registry. 2002-06-16 12:02 vincefn * [r195] ObjCryst/CrystVector/CrystVector.h, ObjCryst/ObjCryst/Atom.cpp, ObjCryst/ObjCryst/Exception.cpp, ObjCryst/ObjCryst/ScatteringCorr.cpp, ObjCryst/ObjCryst/ZScatterer.cpp: Corrected few errors relative to ISO conformance, to make Codewarrior happier. 2002-06-16 11:21 vincefn * [r194] ObjCryst/RefinableObj/RefinableObj.cpp: In ObjRegistry, the array of pointers is initialized only if necessary. 2002-06-16 10:52 vincefn * [r193] ObjCryst/ObjCryst/ScatteringData.cpp: Now also taking into account when the number of reflections actually used (due to the limit in sin(theta)/lambda) has increased. 2002-06-16 10:51 vincefn * [r192] ObjCryst/ObjCryst/ScatteringCorr.cpp: Use more reasonable default limit for the March coefficient. 2002-06-08 11:34 vincefn * [r191] ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxPowderPattern.cpp: Set the default windows sizes for the display of the 3D Crystal structure and the powder pattern. 2002-06-08 11:11 vincefn * [r190] ObjCryst/CrystVector/bc32.mak, ObjCryst/ObjCryst/bc32.mak, ObjCryst/Quirks/bc32.mak, ObjCryst/RefinableObj/bc32.mak, ObjCryst/wxCryst/bc32.mak: Updated the bc32.mak, removing all del*lib, and using tlib with -+MyObj.obj instead of +MyObj.obj, to ensure that the object are actually updated in the libraries. This should allow the compilation under Win2K (which stopped at the first compilation when it could not find the library to delete...) 2002-06-08 10:51 vincefn * [r189] ObjCryst/wxCryst/wxCryst.h, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h: Changed process to refresh the OpenGL display of the crystal structure, so that the automatic update also works under Win NT and above. 2002-06-07 22:00 vincefn * [r188] ObjCryst/ObjCryst/ScatteringCorr.cpp: Increase global optimisation steps for preferred orientation, to make convergence faster. 2002-06-07 21:59 vincefn * [r187] ObjCryst/ObjCryst/ScatteringData.cpp: Avoid division by 0 in GenHKLFullSpace(). 2002-06-07 18:56 vincefn * [r186] ObjCryst/ObjCryst/ScatteringCorr.cpp: Fixed the Preferred Orientation correction, which should now correctly take into account all symmetrical reflections "hidden" behind the list of unique reflections with multiplicity used for powder diffraction calculation. 2002-06-05 23:04 vincefn * [r185] ObjCryst/RefinableObj/GlobalOptimObj.cpp, ObjCryst/RefinableObj/GlobalOptimObj.h: Added current temperature as a member. 2002-06-05 23:02 vincefn * [r184] ObjCryst/ObjCryst/ScatteringData.cpp, ObjCryst/ObjCryst/SpaceGroup.cpp, ObjCryst/ObjCryst/SpaceGroup.h: Added to SpaceGroup the ability to recognize equivalent/Bijvoet mates and extinct reflections & using it when generating a list of reflections. 2002-05-17 22:09 vincefn * [r183] ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/ScatteringCorr.cpp, ObjCryst/ObjCryst/ScatteringCorr.h, ObjCryst/ObjCryst/ScatteringData.cpp, ObjCryst/ObjCryst/ScatteringData.h: Correction of a few bugs, and a number of optimizations made for PowderPattern calculations in general (adding phases, texture,...) 2002-05-15 21:53 vincefn * [r182] ObjCryst/ObjCryst/ScatteringCorr.cpp: Fix small bugs (illegal default par in source, use of powf() instead of pow()). 2002-05-15 21:35 vincefn * [r181] ObjCryst/wxCryst/Fox.cpp: Changed Fox version number. 2002-05-13 20:17 vincefn * [r180] ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/ScatteringCorr.cpp: Small fixes for the use of texture in powder diffraction. 2002-05-10 11:17 vincefn * [r179] ObjCryst/ObjCryst/IO.cpp, ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPattern.h, ObjCryst/ObjCryst/ScatteringCorr.cpp, ObjCryst/ObjCryst/ScatteringCorr.h, ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/wxCryst/wxCryst.h, ObjCryst/wxCryst/wxGlobalOptimObj.cpp, ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.h, ObjCryst/wxCryst/wxRefinableObj.cpp: Finished adding Texture (preferred orientation) for powder diffraction, using the March-Dollase model. 2002-05-10 11:14 vincefn * [r178] ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/Crystal.h: Added functions to convert HKL Miller indices to orthonormal coordinates in reciprocal space. 2002-05-10 11:12 vincefn * [r177] ObjCryst/ObjCryst/ScatteringData.cpp, ObjCryst/ObjCryst/ScatteringData.h: Added access to the xyz orthonormal coordinates of all reflections, computed in CalSinThetaLambda. 2002-05-09 10:33 vincefn * [r176] ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxScatterer.cpp, ObjCryst/wxCryst/wxScatteringPower.cpp, ObjCryst/wxCryst/wxZScatterer.cpp: Disabled the new way to create WXFieldRefPar, since this leads to a bug under windows (still to be explained...) 2002-05-06 11:03 vincefn * [r175] ObjCryst/ObjCryst/IO.cpp, ObjCryst/ObjCryst/ZScatterer.cpp, ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/wxCryst/wxRefinableObj.cpp, ObjCryst/wxCryst/wxRefinableObj.h: A few fixes tracking a bug... 2002-05-05 22:38 vincefn * [r174] ObjCryst/ObjCryst/ScatteringCorr.cpp: Removed removed illegal default parameter. 2002-05-05 19:35 vincefn * [r173] ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxRadiation.h: Updated wxRadiation to use the new scheme of declaration of WXFieldRefPar. 2002-05-05 18:49 vincefn * [r172] ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/IO.cpp, ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/ScatteringPower.cpp, ObjCryst/ObjCryst/ZScatterer.cpp, ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/RefinableObj/RefinableObj.h, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h, ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.h, ObjCryst/wxCryst/wxRefinableObj.h, ObjCryst/wxCryst/wxScatterer.cpp, ObjCryst/wxCryst/wxScatterer.h, ObjCryst/wxCryst/wxScatteringPower.cpp, ObjCryst/wxCryst/wxScatteringPower.h, ObjCryst/wxCryst/wxZScatterer.cpp, ObjCryst/wxCryst/wxZScatterer.h: in the WXFieldRefPar, the name displayed is now the one of the RefinablePar, systematically. The names of the RefinablePar have been updated to be more understandable for the end user. 2002-05-05 18:20 vincefn * [r171] ObjCryst/ObjCryst/ScatteringCorr.cpp, ObjCryst/ObjCryst/ScatteringCorr.h: Continued update of ScatteringCorr class, to add the TextureMarchDollase class to describe texture (preffered orientation) for powder diffraction. 2002-05-05 12:39 vincefn * [r170] ObjCryst/ObjCryst/bc32.mak: Added ScatteringCorr to the Borland makefile 2002-04-11 15:14 vincefn * [r169] ObjCryst/RefinableObj/LSQNumObj.cpp, ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/RefinableObj/RefinableObj.h: Added a generic function to return the derivative of a LSQ function for a given parameter. By default this uses numerical, symetric derivatives. 2002-04-10 14:54 vincefn * [r168] ObjCryst/RefinableObj/LSQNumObj.cpp, ObjCryst/RefinableObj/LSQNumObj.h: Added a "silent" option during the refinement. 2002-04-01 18:55 vincefn * [r167] ObjCryst/ObjCryst/IO.cpp, ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPattern.h, ObjCryst/ObjCryst/ScatteringCorr.cpp, ObjCryst/ObjCryst/ScatteringCorr.h, ObjCryst/ObjCryst/ScatteringData.cpp, ObjCryst/ObjCryst/ScatteringData.h, ObjCryst/ObjCryst/gnu.mak, ObjCryst/wxCryst/wxPowderPattern.cpp: Created the ScatteringCorr class as a base object for all intensity corrections, and added currently useful corrections as derived classes: Lorentz, Polarization, Slit Aperture... Other classes should be derived for texture, absorption, extinction corrections. Also added a linear polarization rate to the Radiation object. The Polarization correction for powder diffraction should now be correct. 2002-04-01 15:27 vincefn * [r166] ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/ScatteringData.cpp, ObjCryst/ObjCryst/ScatteringData.h: Removed the mTanTheta member data from ScatteringData, as it's mostly useless. 2002-04-01 15:26 vincefn * [r165] ObjCryst/ObjCryst/DiffractionDataSingleCrystal.h: Changed the Radiation organization in ScatteringData. Now (as should be), the Radiation object in all ScatteringData and derived object will go through the GetScatteringData object. There is no mRadiation object in the base ScatteringData class (thus there is one in DiffractionDataSingleCrystal, but in PowderPatternDiffraction the one used is that of the PowderPattern object,...) This is clearer and makes a better use of the inheritance approach. 2002-04-01 12:57 vincefn * [r164] ObjCryst/wxCryst/wxDiffractionSingleCrystal.cpp, ObjCryst/wxCryst/wxGlobalOptimObj.cpp, ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxRadiation.h: Added the wxRadiation object in WXPowderPattern and WXDiffractionDataSingleCrystal, so that the wavelength can be directly changed. 2002-04-01 12:44 vincefn * [r163] ObjCryst/ObjCryst/DiffractionDataSingleCrystal.cpp, ObjCryst/ObjCryst/DiffractionDataSingleCrystal.h, ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPattern.h, ObjCryst/ObjCryst/ScatteringData.cpp, ObjCryst/ObjCryst/ScatteringData.h: Changed the Radiation organization in ScatteringData. Now (as should be), the Radiation object in all ScatteringData and derived object will go through the GetScatteringData object. There is no mRadiation object in the base ScatteringData class (thus there is one in DiffractionDataSingleCrystal, but in PowderPatternDiffraction the one used is that of the PowderPattern object,...) This is clearer and makes a better use of the inheritance approach. 2002-03-31 08:23 vincefn * [r162] ObjCryst/ObjCryst/Atom.cpp, ObjCryst/ObjCryst/Atom.h, ObjCryst/ObjCryst/ScatteringPower.cpp, ObjCryst/ObjCryst/ScatteringPower.h, ObjCryst/RefinableObj/GlobalOptimObj.cpp, ObjCryst/RefinableObj/GlobalOptimObj.h, ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/RefinableObj/RefinableObj.h: Changed the restraint behaviour, and separated the "RestraintCost" and "BiasingCost" behaviour. The latter can be used toensure some parameters stay near the last "best" configuration during a global optimization. The separation of the RestraintCost and the BiasingCost is that if the biasing probability test fails, a new configuration is immediately tried, without evaluating the cost functions: this it is faster (good) and does not influence on the dynamical tuning of temperature and amplitude in MonteCarloObj. Note that for this to work (only during Global Optimization), the global optimization steps for the parameters with a "biased" (slowed) variation must be large, or else the will be frozen rather than slowed... So far this has been applied to temperature and population parameters.... Still to be tested more systematically... 2002-03-29 21:55 vincefn * [r161] ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/RefinableObj/RefinableObj.h: Changed the Restraint interface, to allow quenching (ie restraint values dynamically around the value recorded for the last "best" configuration). This is only usable during Global Optimizations. Also removed the weight, useless with th repsence of the restraint range. 2002-03-29 12:39 vincefn * [r160] ObjCryst/CrystVector/CrystVector.cpp, ObjCryst/CrystVector/CrystVector.h, ObjCryst/ObjCryst/DiffractionDataSingleCrystal.cpp, ObjCryst/ObjCryst/DiffractionDataSingleCrystal.h, ObjCryst/ObjCryst/Exception.cpp, ObjCryst/ObjCryst/General.h, ObjCryst/ObjCryst/GeomStructFactor.h, ObjCryst/ObjCryst/IO.cpp, ObjCryst/ObjCryst/IO.h, ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPattern.h, ObjCryst/ObjCryst/Scatterer.cpp, ObjCryst/ObjCryst/ScatteringData.cpp, ObjCryst/ObjCryst/ScatteringData.h, ObjCryst/ObjCryst/ScatteringPower.cpp, ObjCryst/ObjCryst/ScatteringPower.h, ObjCryst/ObjCryst/SpaceGroup.cpp, ObjCryst/ObjCryst/SpaceGroup.h, ObjCryst/ObjCryst/geomStructFactor.cpp, ObjCryst/ObjCryst/geomStructFactor_001.cpp, ObjCryst/ObjCryst/geomStructFactor_002.cpp, ObjCryst/ObjCryst/geomStructFactor_067.cpp, ObjCryst/ObjCryst/geomStructFactor_097.cpp, ObjCryst/ObjCryst/geomStructFactor_230.cpp, ObjCryst/ObjCryst/geomStructFactor_centro.cpp, ObjCryst/Quirks/Chronometer.h, ObjCryst/Quirks/VFNDebug.cpp, ObjCryst/Quirks/VFNDebug.h, ObjCryst/Quirks/VFNStreamFormat.cpp, ObjCryst/Quirks/VFNStreamFormat.h, ObjCryst/RefinableObj/GlobalOptimObj.cpp, ObjCryst/RefinableObj/GlobalOptimObj.h, ObjCryst/RefinableObj/IO.cpp, ObjCryst/RefinableObj/IO.h, ObjCryst/RefinableObj/LSQNumObj.cpp, ObjCryst/RefinableObj/LSQNumObj.h, ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/RefinableObj/RefinableObj.h, ObjCryst/doc/doc-install.h, ObjCryst/doc/doc-main.h, ObjCryst/doc/doc-todo.h, ObjCryst/example/fluorine/fluorine.cpp, ObjCryst/example/pbso4/neutron.cpp, ObjCryst/example/pbso4/xray-single.cpp, ObjCryst/example/pbso4/xray.cpp, ObjCryst/wxCryst/Fox.cpp, ObjCryst/wxCryst/wxAtom.cpp, ObjCryst/wxCryst/wxAtom.h, ObjCryst/wxCryst/wxCryst.cpp, ObjCryst/wxCryst/wxCryst.h, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h, ObjCryst/wxCryst/wxDiffractionSingleCrystal.cpp, ObjCryst/wxCryst/wxDiffractionSingleCrystal.h, ObjCryst/wxCryst/wxGlobalOptimObj.cpp, ObjCryst/wxCryst/wxGlobalOptimObj.h, ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.h, ObjCryst/wxCryst/wxRadiation.h, ObjCryst/wxCryst/wxRefinableObj.cpp, ObjCryst/wxCryst/wxRefinableObj.h, ObjCryst/wxCryst/wxScatterer.cpp, ObjCryst/wxCryst/wxScatterer.h, ObjCryst/wxCryst/wxScatteringPower.cpp, ObjCryst/wxCryst/wxScatteringPower.h, ObjCryst/wxCryst/wxZScatterer.cpp, ObjCryst/wxCryst/wxZScatterer.h: Removed (hopefully) all tabulations and replaced them with 3 spaces. Huge diff, but otherwise no code change ! 2002-03-29 12:20 vincefn * [r159] ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/RefinableObj/RefinableObj.h: Finally, we will not use the "looseness" factor for restraints, but rather the mainstream temperature.... 2002-03-29 12:18 vincefn * [r158] ObjCryst/RefinableObj/LSQNumObj.cpp, ObjCryst/RefinableObj/LSQNumObj.h: Added LSQNumObj to namespace ObjCryst... BEginning of a (slow) update of the LSQNumObj class to be more integrated with the rest.... 2002-03-29 12:11 vincefn * [r157] ObjCryst/example/pbso4/xray-single.cpp: Fixed code, as ScatteringPowers were not properly declared... It would still work, but the Crystal structure is supposed to hold the list of ScatteringPowers. 2002-03-28 22:29 vincefn * [r156] ObjCryst/wxCryst/wxCryst.cpp, ObjCryst/wxCryst/wxCryst.h, ObjCryst/wxCryst/wxZScatterer.cpp, ObjCryst/wxCryst/wxZScatterer.h: Added bas WXFieldString class, which directly links an editable text field with a string. Now in ZScatterer (WXZAtom), names are WXFieldString objects, so that when they are changed without hitting "enter" at the end the modification is correctly taken into account using wxValidateAllInput(). Also, new atoms in ZScatterer will be automatically given a sensible default name: ScattPowName+Number of this atom. 2002-03-02 14:37 vincefn * [r155] ObjCryst/ObjCryst/Atom.cpp, ObjCryst/ObjCryst/Atom.h, ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/Crystal.h, ObjCryst/ObjCryst/Scatterer.h, ObjCryst/ObjCryst/ZScatterer.cpp, ObjCryst/ObjCryst/ZScatterer.h: Added an option in Crystal to display the enantiomer structure in 3D. This can be helpful to compare strustures (this creates a new option, and changes the GLInitDisplayList() functions). Also replaced many tabs by 3 spaces, which may result in many changes... 2002-02-26 18:59 vincefn * [r154] ObjCryst/ObjCryst/Crystal.cpp: Corrected the distance below which the Dynamical Occupancy correction is applied (1 Angstroem instead of 2(...)) and the "merge" distance (now .1 A instead of .8) below which atoms are fully corrected. 2002-02-17 18:10 vincefn * [r153] ObjCryst/wxCryst/wxGlobalOptimObj.cpp: Fix all data parameters (profile, theta corr, background, unit cell) during a global optimization. 2002-02-16 13:40 vincefn * [r152] ObjCryst/wxCryst/wxCryst.cpp: Exchange include statements to fix wxMSW compilation (why ? why?) 2002-02-06 09:06 vincefn * [r151] ObjCryst/ObjCryst/DiffractionDataSingleCrystal.cpp: Sort reflection by sin(theta)/lambda values after import. 2002-02-04 11:46 vincefn * [r150] ObjCryst/ObjCryst/PowderPattern.cpp: Fixed calclation of max pattern point when max sin(theta)/lambda is too high. 2002-02-04 10:45 vincefn * [r149] ObjCryst/CrystVector/CrystVector.h, ObjCryst/ObjCryst/Colours.h: Fixed line endings, which may (?) have been causing problems with CVS. 2002-02-03 21:03 vincefn * [r148] ObjCryst/license.txt: Fix license file. 2002-02-03 20:55 vincefn * [r147] ObjCryst/CrystVector/CrystVector.cpp, ObjCryst/CrystVector/CrystVector.h, ObjCryst/ObjCryst/Atom.cpp, ObjCryst/ObjCryst/Atom.h, ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/Crystal.h, ObjCryst/ObjCryst/DiffractionDataSingleCrystal.cpp, ObjCryst/ObjCryst/Exception.cpp, ObjCryst/ObjCryst/General.h, ObjCryst/ObjCryst/GeomStructFactor.h, ObjCryst/ObjCryst/IO.cpp, ObjCryst/ObjCryst/IO.h, ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPattern.h, ObjCryst/ObjCryst/Scatterer.cpp, ObjCryst/ObjCryst/Scatterer.h, ObjCryst/ObjCryst/ScatteringData.cpp, ObjCryst/ObjCryst/ScatteringData.h, ObjCryst/ObjCryst/ScatteringPower.cpp, ObjCryst/ObjCryst/ScatteringPower.h, ObjCryst/ObjCryst/SpaceGroup.cpp, ObjCryst/ObjCryst/SpaceGroup.h, ObjCryst/ObjCryst/ZScatterer.cpp, ObjCryst/ObjCryst/ZScatterer.h, ObjCryst/ObjCryst/geomStructFactor.cpp, ObjCryst/ObjCryst/geomStructFactor_001.cpp, ObjCryst/ObjCryst/geomStructFactor_002.cpp, ObjCryst/ObjCryst/geomStructFactor_067.cpp, ObjCryst/ObjCryst/geomStructFactor_097.cpp, ObjCryst/ObjCryst/geomStructFactor_230.cpp, ObjCryst/ObjCryst/geomStructFactor_centro.cpp, ObjCryst/Quirks/Chronometer.h, ObjCryst/Quirks/VFNDebug.cpp, ObjCryst/Quirks/VFNDebug.h, ObjCryst/Quirks/VFNStreamFormat.cpp, ObjCryst/Quirks/VFNStreamFormat.h, ObjCryst/RefinableObj/GlobalOptimObj.cpp, ObjCryst/RefinableObj/GlobalOptimObj.h, ObjCryst/RefinableObj/IO.cpp, ObjCryst/RefinableObj/IO.h, ObjCryst/RefinableObj/LSQNumObj.cpp, ObjCryst/RefinableObj/LSQNumObj.h, ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/RefinableObj/RefinableObj.h, ObjCryst/doc/doc-main.h, ObjCryst/doc/doc-status.h, ObjCryst/doc/doxygen.config, ObjCryst/example/fluorine/fluorine.cpp, ObjCryst/example/pbso4/neutron.cpp, ObjCryst/example/pbso4/xray-single.cpp, ObjCryst/example/pbso4/xray.cpp, ObjCryst/license.txt, ObjCryst/wxCryst/Fox.cpp, ObjCryst/wxCryst/wxAtom.cpp, ObjCryst/wxCryst/wxAtom.h, ObjCryst/wxCryst/wxCryst.cpp, ObjCryst/wxCryst/wxCryst.h, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h, ObjCryst/wxCryst/wxDiffractionSingleCrystal.cpp, ObjCryst/wxCryst/wxDiffractionSingleCrystal.h, ObjCryst/wxCryst/wxGlobalOptimObj.cpp, ObjCryst/wxCryst/wxGlobalOptimObj.h, ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.h, ObjCryst/wxCryst/wxRadiation.h, ObjCryst/wxCryst/wxRefinableObj.cpp, ObjCryst/wxCryst/wxRefinableObj.h, ObjCryst/wxCryst/wxScatterer.cpp, ObjCryst/wxCryst/wxScatterer.h, ObjCryst/wxCryst/wxScatteringPower.cpp, ObjCryst/wxCryst/wxScatteringPower.h, ObjCryst/wxCryst/wxZScatterer.cpp, ObjCryst/wxCryst/wxZScatterer.h: Documentation update (switch to main licensing using GPL, etc...) 2002-02-03 20:45 vincefn * [r146] ObjCryst/example/fluorine/xray.cpp: Removed useless file. 2002-02-02 21:00 vincefn * [r145] ObjCryst/ObjCryst/IO.cpp, ObjCryst/doc/doxygen.config: Save maximum values for sin(theta)/lambda in xml files. 2002-02-02 18:56 vincefn * [r144] ObjCryst/ObjCryst/DiffractionDataSingleCrystal.cpp, ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPattern.h, ObjCryst/ObjCryst/ScatteringData.cpp, ObjCryst/ObjCryst/ScatteringData.h, ObjCryst/wxCryst/wxDiffractionSingleCrystal.cpp, ObjCryst/wxCryst/wxPowderPattern.cpp: Removed UseOnlyLowAngleData, and replaced it by a maximum value for sin(theta)/lambda which uses a lighter implementation, since the data arrays remain untouched. Only for calculations and statistics evaluation is the limit used. This for ScatteringData,PowderPattern (&components), DiffractionDataSingleCrystal. 2002-02-01 21:33 vincefn * [r143] ObjCryst/ObjCryst/ZScatterer.cpp: Correct a bug in the numbering of atoms when importing z-matrices, leading to a crash if the 3rd and 4th atom were of the same type. 2002-02-01 20:11 vincefn * [r142] ObjCryst/ObjCryst/DiffractionDataSingleCrystal.cpp, ObjCryst/ObjCryst/DiffractionDataSingleCrystal.h, ObjCryst/ObjCryst/IO.cpp, ObjCryst/ObjCryst/ScatteringData.h: Added option to treat Single Crystal data for twinned crystals, by summing the intensity of all metrically-equivalent reflections. 2002-02-01 20:08 vincefn * [r141] ObjCryst/doc/doc-main.h, ObjCryst/doc/doc-status.h, ObjCryst/doc/doxygen.config: Updated documentation (still lotsssss to do...) 2002-01-31 18:28 vincefn * [r140] ObjCryst/ObjCryst/DiffractionDataSingleCrystal.cpp, ObjCryst/ObjCryst/Exception.cpp, ObjCryst/ObjCryst/General.h, ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/ScatteringData.cpp, ObjCryst/ObjCryst/SpaceGroup.cpp, ObjCryst/wxCryst/Fox.cpp: Added a global function pointer for passing messages to the user during or after lengthy or important modifications. 2002-01-24 20:04 vincefn * [r139] ObjCryst/wxCryst/Fox.cpp, ObjCryst/wxCryst/bc32.mak: Updated version to Fox 1.1.2 Fixed makefile for Fox 2002-01-24 20:00 vincefn * [r138] ObjCryst/rules-bc32.mak: Updated rules to make by default in a Fox subdirectory. 2002-01-24 18:10 vincefn * [r137] ObjCryst/wxCryst/wxPowderPattern.cpp: Disable the "unfix all" menu, too dangerous for powder pattern (some parameters are not visible in the GUI: background points,...) 2002-01-24 11:06 vincefn * [r136] ObjCryst/ObjCryst/ScatteringData.cpp: Correctly resize geom struct factor and global temperature factor when the list of HKL has changed (lattice change). Also added more debug info in GenHKLFullSPace. 2002-01-24 11:04 vincefn * [r135] ObjCryst/wxCryst/wxGlobalOptimObj.cpp: Update display at the very begiing of an optimization run. 2002-01-21 11:10 vincefn * [r134] ObjCryst/wxCryst/Fox.cpp: Double scroll length of Crystal structure windows. 2002-01-21 11:09 vincefn * [r133] ObjCryst/wxCryst/wxZScatterer.cpp: Call UpdateUI after changing scattering power of a ZAtom. 2002-01-21 10:21 vincefn * [r132] ObjCryst/wxCryst/wxCryst.cpp, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxGlobalOptimObj.cpp, ObjCryst/wxCryst/wxRefinableObj.cpp: Directly call UpdateUI() from CrystUpdate if in the main thread. Correctly update change display of (un)fixed button for refinable parameters. 2002-01-17 11:13 vincefn * [r130] ObjCryst/RefinableObj/GlobalOptimObj.cpp: Initialize correctly when using smart schedules, to the sqrt-average between min and max. 2002-01-16 22:36 vincefn * [r129] ObjCryst/wxCryst/wxPowderPattern.cpp: Removed MouseEvent bug (initialize mIsDragging, etc...) 2002-01-16 21:29 vincefn * [r128] ObjCryst/wxCryst/wxPowderPattern.cpp: Removed chrono test for zooming.. does not always work... 2002-01-16 21:20 vincefn * [r127] ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/ZScatterer.cpp, ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/RefinableObj/RefinableObj.h: Before calling GlobalOptimRandomMove(), it is now necessary to call BeginGlobalOptimRandomMove(). This will raise a flag stating that the move has not yet been done, so that no object is changed more than once. 2002-01-16 21:17 vincefn * [r126] ObjCryst/ObjCryst/PowderPattern.cpp: Fixed debugging messages. 2002-01-16 21:16 vincefn * [r125] ObjCryst/RefinableObj/GlobalOptimObj.cpp: Change temperatures faster for ANNEALING_SMART, if acceptance ratio is too low or high. 2002-01-16 21:11 vincefn * [r124] ObjCryst/example/pbso4/neutron.cpp, ObjCryst/example/pbso4/xray-single.cpp, ObjCryst/example/pbso4/xray.cpp: Updated examples. 2002-01-16 20:51 vincefn * [r123] ObjCryst/wxCryst/wxCrystal.cpp: Added more simple and platform-independent test to see if we are in the main thread when updating OpenGL. 2002-01-16 20:50 vincefn * [r122] ObjCryst/wxCryst/wxPowderPattern.cpp: Now also testing if enough time has elapsed for zooming graph window... in the hope of getting rid of some crashes under windows.. 2002-01-16 20:46 vincefn * [r121] ObjCryst/ObjCryst/ScatteringData.cpp: Added the to the Crystal object as a client. 2002-01-16 18:35 vincefn * [r120] ObjCryst/CrystVector/CrystVector.cpp: Fixed debugging macro counting memory for non-debug compilation... 2002-01-16 18:22 vincefn * [r119] ObjCryst/ObjCryst/Crystal.cpp: Removed *stupid* bug in GlobalOptRandomMove(). 2002-01-15 20:29 vincefn * [r118] ObjCryst/wxCryst/Fox.cpp, ObjCryst/wxCryst/wxGlobalOptimObj.cpp, ObjCryst/wxCryst/wxZScatterer.cpp: Small cosmetic changes in debugging messages. 2002-01-15 20:26 vincefn * [r117] ObjCryst/example/pbso4/xray.cpp: Removed SetUseFastLessPreciseFunctions, obsolete. 2002-01-15 20:25 vincefn * [r116] ObjCryst/Quirks/Chronometer.h: Chronometer returns float, not REAL 2002-01-15 20:24 vincefn * [r115] ObjCryst/RefinableObj/RefinableObj.cpp: Now allocating saved param sets will be done dynamically if there are no more slots (still a bit to be tested). 2002-01-15 20:23 vincefn * [r114] ObjCryst/RefinableObj/GlobalOptimObj.cpp: Commented out history in Simul Annealing (keeping old configurations). This needs to be done more cleanly and optionnaly. 2002-01-15 20:21 vincefn * [r113] ObjCryst/CrystVector/CrystVector.cpp: Added debug code to account memory allocated in vector and matrices, and report if the total allocated memory increases. 2002-01-15 20:20 vincefn * [r112] ObjCryst/example/pbso4/bc32.mak: Updated makefile for borland C++ builder. Works with wxcryst=0 2002-01-14 21:11 vincefn * [r111] ObjCryst/wxCryst/Fox.cpp, ObjCryst/wxCryst/wxAtom.cpp, ObjCryst/wxCryst/wxAtom.h, ObjCryst/wxCryst/wxCryst.cpp, ObjCryst/wxCryst/wxCryst.h, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h, ObjCryst/wxCryst/wxDiffractionSingleCrystal.cpp, ObjCryst/wxCryst/wxDiffractionSingleCrystal.h, ObjCryst/wxCryst/wxGlobalOptimObj.cpp, ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.h, ObjCryst/wxCryst/wxRadiation.h, ObjCryst/wxCryst/wxRefinableObj.cpp, ObjCryst/wxCryst/wxRefinableObj.h, ObjCryst/wxCryst/wxScatteringPower.cpp, ObjCryst/wxCryst/wxScatteringPower.h, ObjCryst/wxCryst/wxZScatterer.cpp, ObjCryst/wxCryst/wxZScatterer.h: Changed the way of updating field values after calling CrystUpdate(), which required a passing of an event for *each* field, which windows handled quite badly. Now calling CrystUpdate() only updates the value to be displayed, but does not send an UpdateUI event. So only upper-level objects (RefinableObj and GlobalOptimObj) actually send an UpdateUI event, and take care of updating the UI of their sub-objects when handling the event. 2002-01-09 21:34 vincefn * [r110] ObjCryst/RefinableObj/GlobalOptimObj.cpp: Fix (again) SMART temperature for simul annealing. 2002-01-09 21:24 vincefn * [r109] ObjCryst/RefinableObj/GlobalOptimObj.cpp: Fix sim anneal SMART temperature 2002-01-09 21:22 vincefn * [r108] ObjCryst/RefinableObj/GlobalOptimObj.cpp, ObjCryst/RefinableObj/RefinableObj.cpp: Removed throwing of exception when choosing SMART temperature schedules... Also added a line in RefinableObj to print the step for global optimisation. 2002-01-09 10:30 vincefn * [r107] ObjCryst/RefinableObj/GlobalOptimObj.cpp: Changed default choice for Monte-Carlo to Temp=smart and amplitude=exponential 2002-01-08 12:49 vincefn * [r106] ObjCryst/gnu.mak, ObjCryst/wxCryst/Fox.cpp, ObjCryst/wxCryst/gnu.mak: Fixed makefiles. Set Fox version to 1.1 2002-01-08 09:50 vincefn * [r105] ObjCryst/ObjCryst/ZScatterer.cpp: ZScatterer::GlobalOptRandomMove() fix 2002-01-07 13:29 vincefn * [r104] ObjCryst/ObjCryst/ZScatterer.cpp: ZScatterer with a small number of dihedral angle (<4 atoms) caused a crash when attempting a smart move. Fixed. 2002-01-07 11:11 vincefn * [r103] ObjCryst/wxCryst/wxGlobalOptimObj.cpp, ObjCryst/wxCryst/wxRefinableObj.cpp: Changed dialog size for registry & cost function choice 2002-01-07 10:43 vincefn * [r102] ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/ScatteringData.cpp, ObjCryst/ObjCryst/SpaceGroup.cpp, ObjCryst/wxCryst/wxPowderPattern.cpp: Automatically re-generate HKL list for powder pattern crystal phases if either spacegroup, or lattice, or wavelength has changed. This is triggered by PowderPattern::Prepare() which is now also called for each wxPowderPattern::CrystUpdate(). 2002-01-07 10:40 vincefn * [r101] ObjCryst/wxCryst/wxGlobalOptimObj.cpp: Automatically fix crystal Lattice and powder profile parameters before launching a global optimization. 2002-01-04 19:12 vincefn * [r100] ObjCryst/ObjCryst/IO.cpp: Corrected bug in inputing antibump distances from xml files, which lead to systematically disabling merging (only happened under linux when compiled with optimization on). 2002-01-04 17:53 vincefn * [r99] ObjCryst/ObjCryst/PowderPattern.cpp: Corrected bug in preparation of integrated R and Rw. 2002-01-04 01:12 vincefn * [r98] ObjCryst/RefinableObj/GlobalOptimObj.cpp: Changed comparisons rand() < exp (...) to log(rand()) < (...) to avoid floating point overflow. 2002-01-02 18:13 vincefn * [r97] ObjCryst/ObjCryst/Atom.cpp, ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/Scatterer.cpp, ObjCryst/ObjCryst/Scatterer.h, ObjCryst/ObjCryst/ScatteringPower.cpp: Corrected several GetClassName() as const. Added refinable par types for internal x,y and z coordinates in angstroems. 2002-01-02 16:31 vincefn * [r96] ObjCryst/ObjCryst/Atom.cpp, ObjCryst/ObjCryst/Atom.h, ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/Crystal.h, ObjCryst/ObjCryst/DiffractionDataSingleCrystal.cpp, ObjCryst/ObjCryst/DiffractionDataSingleCrystal.h, ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPattern.h, ObjCryst/ObjCryst/Scatterer.cpp, ObjCryst/ObjCryst/Scatterer.h, ObjCryst/ObjCryst/ScatteringData.cpp, ObjCryst/ObjCryst/ScatteringData.h, ObjCryst/ObjCryst/ScatteringPower.cpp, ObjCryst/ObjCryst/ScatteringPower.h, ObjCryst/ObjCryst/ZScatterer.cpp, ObjCryst/ObjCryst/ZScatterer.h: Now RefinableObj::GetClassName() now returns a "const string&". Also added "enableRestraint" in BeginOptimization. 2002-01-02 16:27 vincefn * [r95] ObjCryst/RefinableObj/GlobalOptimObj.cpp, ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/RefinableObj/RefinableObj.h: Updated Restraints class. Changed RefinableObj::GetClassName which now returns a "cons string&" 2002-01-02 13:20 vincefn * [r94] ObjCryst/wxCryst/Fox.cpp, ObjCryst/wxCryst/wxCryst.cpp: Now can create more WXCrystObjBasic in a list. Removed bug when creating monte carlo objects. 2002-01-01 16:50 vincefn * [r93] ObjCryst/ObjCryst/PowderPattern.cpp: Removed bug in integrated R-factors when using excluded regions. 2001-12-30 22:22 vincefn * [r92] ObjCryst/wxCryst/bc32.mak: Updated makefile to include wxDiffractionSingleCrystal. 2001-12-30 21:42 vincefn * [r91] ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/ZScatterer.cpp, ObjCryst/RefinableObj/GlobalOptimObj.cpp: ISO c++ : removed illegal default parameter declaration, and illegal declaration of array with non-constant number of elements. 2001-12-30 19:17 vincefn * [r90] ObjCryst/RefinableObj/GlobalOptimObj.cpp, ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/RefinableObj/RefinableObj.h: Removed equations for RefinablePar (incomplete and useless so far). Added a generic Restraint/constraint class from which RefinablePar is derived. 2001-12-29 23:24 vincefn * [r89] ObjCryst/wxCryst/wxAtom.cpp, ObjCryst/wxCryst/wxAtom.h, ObjCryst/wxCryst/wxCryst.h, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h, ObjCryst/wxCryst/wxDiffractionSingleCrystal.cpp, ObjCryst/wxCryst/wxDiffractionSingleCrystal.h, ObjCryst/wxCryst/wxGlobalOptimObj.cpp, ObjCryst/wxCryst/wxGlobalOptimObj.h, ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.h, ObjCryst/wxCryst/wxRefinableObj.cpp, ObjCryst/wxCryst/wxRefinableObj.h, ObjCryst/wxCryst/wxScatteringPower.cpp, ObjCryst/wxCryst/wxScatteringPower.h, ObjCryst/wxCryst/wxZScatterer.cpp, ObjCryst/wxCryst/wxZScatterer.h: Removed (hopefully) all calls to all direct updates of user interface, replaced by events (which should be caught by the main-graphical thread during multithreaded optimization). 2001-12-29 18:08 vincefn * [r88] ObjCryst/ObjCryst/Scatterer.cpp: Set parent RefParType as gpRefParTypeScattTransl for gpRefParTypeScattTranslX, gpRefParTypeScattTranslY and gpRefParTypeScattTranslZ. 2001-12-29 14:38 vincefn * [r87] ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/Scatterer.cpp: RE-activated a 2% probability of swapping scatterers when making a random move for a Crystal structure. Uses the RefinableObj::MutateTo() access so it is safe w/r to the possible x,y and z limits. 2001-12-28 17:49 vincefn * [r86] ObjCryst/wxCryst/wxPowderPattern.cpp: Fixes for unexpected async reply in multi-threaded update of powder pattern (?). 2001-12-28 16:17 vincefn * [r85] ObjCryst/ObjCryst/DiffractionDataSingleCrystal.cpp, ObjCryst/ObjCryst/IO.cpp, ObjCryst/ObjCryst/ScatteringData.cpp, ObjCryst/ObjCryst/ScatteringData.h, ObjCryst/wxCryst/wxPowderPattern.cpp: Added a Global temperature factor in ScatteringData, affecting overall structure factors. 2001-12-28 16:14 vincefn * [r84] ObjCryst/ObjCryst/Atom.cpp, ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/Crystal.h, ObjCryst/ObjCryst/Scatterer.cpp, ObjCryst/ObjCryst/Scatterer.h, ObjCryst/ObjCryst/ZScatterer.cpp: Now fixing global optimization max steps to 0.1 A for all scatterers. 2001-12-28 16:11 vincefn * [r83] ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/RefinableObj/RefinableObj.h: Added RefinableObj::SetGlobalOptimStep for a given RefParType. 2001-12-28 16:06 vincefn * [r82] ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h: Avoid updating GL display if another update of the OpenGL display list is already on the way. 2001-12-28 14:18 vincefn * [r81] ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPattern.h, ObjCryst/wxCryst/wxPowderPattern.cpp: Correctly take into account 2theta corrections for powder patterns, and added them to the GUI. 2001-12-28 13:21 vincefn * [r80] ObjCryst/ObjCryst/Atom.cpp, ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPattern.h, ObjCryst/ObjCryst/ScatteringData.cpp, ObjCryst/ObjCryst/ScatteringData.h, ObjCryst/RefinableObj/GlobalOptimObj.cpp, ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/RefinableObj/RefinableObj.h: Added interface in RefinableObj to activate the use of faster-but-less- precise functions for global optimizations. Plus a few cleanups. 2001-12-28 00:12 vincefn * [r79] ObjCryst/wxCryst/wxCrystal.cpp: Cleaned up initialization of OpenGL (lights,...) 2001-12-28 00:10 vincefn * [r78] ObjCryst/ObjCryst/Crystal.cpp: Nicer OpenGL display of unit cell bounding box. 2001-12-23 21:26 vincefn * [r77] ObjCryst/rules-gnu.mak: Give correct path /usr/X11R6. 2001-12-23 21:23 vincefn * [r76] ObjCryst/CrystVector/CrystVector.cpp, ObjCryst/CrystVector/CrystVector.h: Small fixes for 3D array (correct initialization of size, operator=). 2001-12-23 15:52 vincefn * [r75] ObjCryst/ObjCryst/Atom.cpp, ObjCryst/ObjCryst/CrystalMap.h, ObjCryst/ObjCryst/IO.cpp, ObjCryst/ObjCryst/ScatteringPower.cpp, ObjCryst/ObjCryst/ScatteringPower.h, ObjCryst/ObjCryst/ZScatterer.cpp, ObjCryst/ObjCryst/ZScatterer.h: Added GetForwardScatteringFactor() for all ScatteringPowers. 2001-12-23 15:49 vincefn * [r74] ObjCryst/ObjCryst/Crystal.cpp: Fixed lighting normals for unit cell edges. 2001-12-21 16:05 vincefn * [r73] ObjCryst/ObjCryst/CrystalMap.h: Added CrystalMap object, for electronic density, PAtterson maps, etc... 2001-12-21 14:33 vincefn * [r72] ObjCryst/CrystVector/CrystVector.cpp, ObjCryst/CrystVector/CrystVector.h: Added support for 3D arrays. 2001-12-19 16:13 vincefn * [r71] ObjCryst/wxCryst/Fox.cpp, ObjCryst/wxCryst/wxAtom.h, ObjCryst/wxCryst/wxCrystal.cpp: Cleaned up a bit opengl includes & added preliminary support for MacOS X. 2001-12-19 16:12 vincefn * [r70] ObjCryst/ObjCryst/DiffractionDataSingleCrystal.cpp, ObjCryst/ObjCryst/DiffractionDataSingleCrystal.h, ObjCryst/ObjCryst/ScatteringData.cpp, ObjCryst/ObjCryst/ScatteringData.h: Corrected incorrect const declarations. 2001-12-18 15:27 vincefn * [r69] ObjCryst/rules-gnu.mak: Changed wxWindows paths to used shared wxWindows librairies (eg use the now available RPM's) 2001-12-17 16:09 vincefn * [r68] ObjCryst/ObjCryst/ZScatterer.cpp, ObjCryst/ObjCryst/ZScatterer.h, ObjCryst/wxCryst/wxCryst.h, ObjCryst/wxCryst/wxZScatterer.cpp, ObjCryst/wxCryst/wxZScatterer.h: Now ZScatterer can be exported, too. 2001-12-17 15:08 vincefn * [r67] ObjCryst/ObjCryst/ZScatterer.cpp: In importing Fenske-Hall ZMatrix, get rid of first line if necessary (such as the raw output from babel with -ofhz). 2001-12-17 14:49 vincefn * [r66] ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/Scatterer.cpp, ObjCryst/ObjCryst/Scatterer.h, ObjCryst/ObjCryst/ZScatterer.cpp, ObjCryst/ObjCryst/ZScatterer.h, ObjCryst/wxCryst/wxCryst.h, ObjCryst/wxCryst/wxZScatterer.cpp, ObjCryst/wxCryst/wxZScatterer.h: Added the ability to import Fenske-Hall Zmatrices (for example generated by babel) to a ZScatterer. Add to make the Crystal pointer in the Scatterer class *not* const, because in importing the ZMatrix it may be required to add some scattering powers... 2001-12-17 14:47 vincefn * [r65] ObjCryst/ObjCryst/PowderPattern.cpp: Did not close file after reading background points. Fixed. 2001-12-17 14:16 vincefn * [r64] ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/RefinableObj/RefinableObj.h: Added possibility not to find an object in a registry when using RefinableObj(name,classname,bool) WITHOUT throwing an exception, but returning -1 instead (default behaviour of throwing up retained, though). 2001-12-16 21:56 vincefn * [r63] ObjCryst/CrystVector/CrystVector.cpp, ObjCryst/CrystVector/CrystVector.h, ObjCryst/ObjCryst/Atom.cpp, ObjCryst/ObjCryst/Atom.h, ObjCryst/ObjCryst/Colours.h, ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/Crystal.h, ObjCryst/ObjCryst/DiffractionDataSingleCrystal.cpp, ObjCryst/ObjCryst/DiffractionDataSingleCrystal.h, ObjCryst/ObjCryst/General.h, ObjCryst/ObjCryst/GeomStructFactor.h, ObjCryst/ObjCryst/IO.cpp, ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPattern.h, ObjCryst/ObjCryst/Scatterer.cpp, ObjCryst/ObjCryst/Scatterer.h, ObjCryst/ObjCryst/ScatteringData.cpp, ObjCryst/ObjCryst/ScatteringData.h, ObjCryst/ObjCryst/ScatteringPower.cpp, ObjCryst/ObjCryst/ScatteringPower.h, ObjCryst/ObjCryst/SpaceGroup.cpp, ObjCryst/ObjCryst/SpaceGroup.h, ObjCryst/ObjCryst/ZScatterer.cpp, ObjCryst/ObjCryst/ZScatterer.h, ObjCryst/ObjCryst/geomStructFactor.cpp, ObjCryst/ObjCryst/geomStructFactor_001.cpp, ObjCryst/ObjCryst/geomStructFactor_002.cpp, ObjCryst/ObjCryst/geomStructFactor_067.cpp, ObjCryst/ObjCryst/geomStructFactor_097.cpp, ObjCryst/ObjCryst/geomStructFactor_230.cpp, ObjCryst/ObjCryst/geomStructFactor_centro.cpp, ObjCryst/Quirks/Chronometer.h, ObjCryst/Quirks/VFNStreamFormat.cpp, ObjCryst/Quirks/VFNStreamFormat.h, ObjCryst/RefinableObj/GlobalOptimObj.cpp, ObjCryst/RefinableObj/GlobalOptimObj.h, ObjCryst/RefinableObj/IO.cpp, ObjCryst/RefinableObj/LSQNumObj.cpp, ObjCryst/RefinableObj/LSQNumObj.h, ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/RefinableObj/RefinableObj.h, ObjCryst/doc/doc-status.h, ObjCryst/example/fluorine/fluorine.cpp, ObjCryst/wxCryst/wxCryst.cpp, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h, ObjCryst/wxCryst/wxDiffractionSingleCrystal.cpp, ObjCryst/wxCryst/wxGlobalOptimObj.cpp, ObjCryst/wxCryst/wxGlobalOptimObj.h, ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.h, ObjCryst/wxCryst/wxRefinableObj.cpp, ObjCryst/wxCryst/wxRefinableObj.h, ObjCryst/wxCryst/wxZScatterer.cpp: Allow to use either float or double by #define REAL in ObjCryst/General.h float is fine for global optimization, and for least squares or large structures double may be required. 2001-12-14 13:45 vincefn * [r62] ObjCryst/wxCryst/wxCryst.cpp, ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.h, ObjCryst/wxCryst/wxRefinableObj.cpp: Avoid infinite loop in Validating user input. 2001-12-14 13:44 vincefn * [r61] ObjCryst/RefinableObj/GlobalOptimObj.cpp: Removed default saving of optimization history (used for debugging only) 2001-12-14 13:42 vincefn * [r60] ObjCryst/ObjCryst/PowderPattern.cpp: Change integration width for integrated R/Rw factors 2001-12-14 13:41 vincefn * [r59] ObjCryst/rules-gnu.mak: Do not strip debug info when debugging... 2001-12-14 08:19 vincefn * [r58] ObjCryst/RefinableObj/GlobalOptimObj.cpp, ObjCryst/rules-gnu.mak, ObjCryst/wxCryst/wxCryst.cpp, ObjCryst/wxCryst/wxRefinableObj.cpp: Lower debug level for auto-validation of user input. Changed optimization to -O3 and mcpu=pentiumpro 2001-12-13 20:44 vincefn * [r57] ObjCryst/wxCryst/Fox.cpp, ObjCryst/wxCryst/wxCryst.cpp, ObjCryst/wxCryst/wxCryst.h, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxDiffractionSingleCrystal.cpp, ObjCryst/wxCryst/wxGlobalOptimObj.cpp, ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxRefinableObj.cpp, ObjCryst/wxCryst/wxRefinableObj.h, ObjCryst/wxCryst/wxZScatterer.cpp: Added automatic validation of user input without requiring hitting 'neter' at the end of the input. Now must call WXCrystValidateAllUserInput() at the beginning of any function relying on user input (any updating/computing function) 2001-12-11 22:38 vincefn * [r56] ObjCryst/wxCryst/wxCrystal.cpp: Forgotten to add the icosahedron creation menu entry... 2001-12-11 22:19 vincefn * [r55] ObjCryst/wxCryst/wxCryst.h, ObjCryst/wxCryst/wxCrystal.cpp: Added icosahedron creation in wxCrystal. 2001-12-11 18:21 vincefn * [r54] ObjCryst/RefinableObj/GlobalOptimObj.cpp: Disable (for now) default restart after 100.000 trials without improvement. 2001-12-09 23:30 vincefn * [r53] ObjCryst/RefinableObj/GlobalOptimObj.cpp: Update display at the end of parallel tempering. 2001-12-09 23:18 vincefn * [r52] ObjCryst/RefinableObj/GlobalOptimObj.cpp: Corrected typo. 2001-12-09 23:17 vincefn * [r51] ObjCryst/RefinableObj/GlobalOptimObj.cpp: Make sure periodic (non-limited) parameters are also randomized !! 2001-12-09 23:00 vincefn * [r50] ObjCryst/ObjCryst/ZScatterer.cpp, ObjCryst/RefinableObj/GlobalOptimObj.cpp: Optimized a bit ZScatterer. Added use of automatic restart from best config or from a random config, after a large number of trials without improvement in parallel tempering. 2001-12-08 14:45 vincefn * [r49] ObjCryst/ObjCryst/PowderPattern.cpp: Avoid recalculation of complete powder spectrum after fitting scale factor. 2001-12-06 21:00 vincefn * [r48] ObjCryst/ObjCryst/PowderPattern.cpp: Corrected prep of integrated R/Rw factors. 2001-12-06 20:14 vincefn * [r47] ObjCryst/ObjCryst/PowderPattern.cpp: Fixed intervals for integrated R/Rw factors so that there is no overlap. 2001-12-06 20:05 vincefn * [r46] ObjCryst/wxCryst/wxRadiation.h: Added wxRadiation.h. Not used very much so far... 2001-12-06 15:13 vincefn * [r45] ObjCryst/ObjCryst/PowderPattern.cpp: Optimized a bit the summation of powder pattern components. 2001-12-06 14:47 vincefn * [r44] ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/ZScatterer.cpp, ObjCryst/RefinableObj/GlobalOptimObj.cpp: Added a few TAU profiling macros. 2001-12-06 13:02 vincefn * [r43] ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPattern.h, ObjCryst/ObjCryst/ScatteringData.cpp, ObjCryst/ObjCryst/ZScatterer.cpp: Finished adding and fixed Integrated R and Rw for powder diffraction. Changed number of test positions to test for extinct reflections. LOwered DEBUG level for some messages. 2001-12-06 13:01 vincefn * [r42] ObjCryst/wxCryst/Fox.cpp, ObjCryst/wxCryst/wxPowderPattern.cpp: Changed Fox version. Played with new integrated R-Factors. 2001-12-05 22:41 vincefn * [r41] ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPattern.h: Re-added integrated R & Rw factors as cost functions... To be finished & tested ! 2001-12-05 08:56 vincefn * [r40] ObjCryst/wxCryst/gnu.mak: Disabled wxGenetic, not ready. 2001-12-05 08:31 vincefn * [r39] ObjCryst/wxCryst/wxDiffractionSingleCrystal.cpp, ObjCryst/wxCryst/wxDiffractionSingleCrystal.h: Added wxDiffractionSingleCrystal. 2001-12-04 23:10 vincefn * [r38] ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/ScatteringData.cpp, ObjCryst/ObjCryst/ScatteringData.h, ObjCryst/ObjCryst/ZScatterer.cpp, ObjCryst/RefinableObj/GlobalOptimObj.cpp, ObjCryst/RefinableObj/gnu.mak, ObjCryst/wxCryst/Fox.cpp, ObjCryst/wxCryst/wxCryst.h, ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.h: Various fixes/changes to Global Optim algorithms (still experimental). Added ability to save HKL Fcalc for PowderPatternCrystal. 2001-11-28 21:39 vincefn * [r37] ObjCryst/ObjCryst/Atom.cpp, ObjCryst/ObjCryst/Atom.h, ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/Crystal.h, ObjCryst/ObjCryst/DiffractionDataSingleCrystal.cpp, ObjCryst/ObjCryst/DiffractionDataSingleCrystal.h, ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPattern.h, ObjCryst/ObjCryst/Scatterer.h, ObjCryst/ObjCryst/ScatteringPower.cpp, ObjCryst/ObjCryst/ScatteringPower.h, ObjCryst/ObjCryst/ZScatterer.cpp, ObjCryst/ObjCryst/ZScatterer.h, ObjCryst/Quirks/VFNStreamFormat.cpp, ObjCryst/RefinableObj/GlobalOptimObj.cpp, ObjCryst/RefinableObj/GlobalOptimObj.h, ObjCryst/RefinableObj/LSQNumObj.cpp, ObjCryst/RefinableObj/LSQNumObj.h, ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/RefinableObj/RefinableObj.h, ObjCryst/RefinableObj/gnu.mak, ObjCryst/doc/doc-status.h, ObjCryst/doc/doxygen.config, ObjCryst/wxCryst/Fox.cpp, ObjCryst/wxCryst/gnu.mak, ObjCryst/wxCryst/wxGlobalOptimObj.cpp, ObjCryst/wxCryst/wxGlobalOptimObj.h: Modified algorithms, changed LSQNumObj (still not reliable, though) so that it is more general. Also added generic LSQ access in RefinableObj, and implemented it in single crystal and PowderPattern. Small changes in global optimization. Again changed ZScatterer in attempt to introudce smart moves. 2001-11-26 10:35 vincefn * [r36] ObjCryst/doc/doc-install.h: Added link to Borland web site. 2001-11-23 18:35 vincefn * [r35] ObjCryst/ObjCryst/ZScatterer.cpp: Modified ZScatterer:: GlobalOptRandomMove() to allow some specific moves. 2001-11-22 11:36 vincefn * [r34] ObjCryst/ObjCryst/ZScatterer.cpp, ObjCryst/ObjCryst/ZScatterer.h: Added a specific GlobalOptimRandMove() for ZScatterer, to allow random changes os a single dihedral angle while compensating on depending atoms. 2001-11-16 21:48 vincefn * [r33] ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/RefinableObj/RefinableObj.h: Also removed the copy constructor and operator= in the base RefinableObj, to avoid copying RefinablePar using the default constructor. Thus all derived objects must have a copy constructor (else it will not compile since the copy constructor of RefinableObj is declared but not implemented). 2001-11-16 21:40 vincefn * [r32] ObjCryst/ObjCryst/DiffractionDataSingleCrystal.cpp, ObjCryst/ObjCryst/DiffractionDataSingleCrystal.h, ObjCryst/ObjCryst/Scatterer.cpp, ObjCryst/ObjCryst/ZScatterer.cpp, ObjCryst/ObjCryst/ZScatterer.h, ObjCryst/RefinableObj/GlobalOptimObj.cpp, ObjCryst/RefinableObj/LSQNumObj.cpp, ObjCryst/RefinableObj/LSQNumObj.h, ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/RefinableObj/RefinableObj.h, ObjCryst/RefinableObj/gnu.mak: In RefinableObj, added the possibility to add parameters without making a copy. This is now the default behaviour when copying parameters from another RefinableObj (ie AddPar(RefinableObj). Consequence: added an option to avoid deleting parameters when using "copied" parameters. 2001-11-16 21:29 vincefn * [r31] ObjCryst/example/pbso4/neutron.cpp, ObjCryst/example/pbso4/xray-single.cpp, ObjCryst/example/pbso4/xray.cpp: Corrected examples since Crystal uses Dynamical occupancy correction by default. 2001-11-16 13:47 vincefn * [r30] ObjCryst/ObjCryst/DiffractionDataSingleCrystal.cpp, ObjCryst/ObjCryst/DiffractionDataSingleCrystal.h, ObjCryst/ObjCryst/IO.cpp, ObjCryst/ObjCryst/ScatteringData.cpp, ObjCryst/RefinableObj/GlobalOptimObj.cpp, ObjCryst/RefinableObj/GlobalOptimObj.h, ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/RefinableObj/RefinableObj.h, ObjCryst/doc/doxygen.config, ObjCryst/example/pbso4/neutron.cpp, ObjCryst/example/pbso4/xray-single.cpp, ObjCryst/example/pbso4/xray.cpp, ObjCryst/wxCryst/Fox.cpp, ObjCryst/wxCryst/gnu.mak, ObjCryst/wxCryst/wxCryst.h, ObjCryst/wxCryst/wxGlobalOptimObj.cpp, ObjCryst/wxCryst/wxGlobalOptimObj.h, ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.h, ObjCryst/wxCryst/wxRefinableObj.cpp: Changed Algorithms organization: now a base OptimizationObj (abstract) exists, with a derived MonteCarloObj class which has the same interface as the old GlobalOptimObj (thus upgrading should be simple). To come: the MonteCarloObj could be derived to two SimulatedAnnealing and ParalleleTempering class, which would then overload the Optimize() member. Also to come : a GeneticAlgorithm class, derived from OptimizationObj. And the LSQ class should now be derived from OptimizationObj, but other changes are required before that to make RefinableObj LSQ-aware. 2001-11-16 10:10 vincefn * [r29] ObjCryst/Quirks/Chronometer.h: Modified Chronometer so that it correctly returns longer elapsed time. But now time shorter than 100s is reported in processor (subjective) time, and time longer than 100s is reported in real time. 2001-11-14 18:33 vincefn * [r28] ObjCryst/doc/doc-install.h: Documentation update. 2001-11-14 13:40 vincefn * [r27] ObjCryst/rules-bc32.mak: Updated rules for Borland C++ free command-line tools. 2001-11-12 21:53 vincefn * [r26] ObjCryst/wxCryst/wxPowderPattern.cpp: Disabled pattern zooming for Windows (for release 1.02)... needs to be fixed... 2001-11-12 20:36 vincefn * [r25] ObjCryst/README: Added README 2001-11-12 20:30 vincefn * [r24] ObjCryst/ObjCryst/ScatteringPower.h, ObjCryst/doc/doc-install.h, ObjCryst/doc/doc-main.h, ObjCryst/doc/doc-todo.h, ObjCryst/doc/doxygen.config, ObjCryst/doc/gnu.mak, ObjCryst/gnu.mak, ObjCryst/wxCryst/gnu.mak: Updating documentation before release 1.02 2001-11-10 19:04 vincefn * [r23] ObjCryst/RefinableObj/GlobalOptimObj.cpp, ObjCryst/RefinableObj/GlobalOptimObj.h: Changed the name fot the min and max mutation amplitudes. Now these will be taken into account for the 'smart' mutation amplitude. 2001-11-10 19:02 vincefn * [r22] ObjCryst/wxCryst/gnu.mak, ObjCryst/wxCryst/wxGlobalOptimObj.cpp, ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.h: Added possibility to zoom the PowderPattern Graphic. 2001-11-07 08:14 vincefn * [r21] ObjCryst/ObjCryst/IO.cpp: Fixed crashing when saving a ZScatterer without atoms to XML. 2001-11-04 16:46 vincefn * [r20] ObjCryst/wxCryst/wxCryst.h: Updating documentation... 2001-11-03 16:27 vincefn * [r19] ObjCryst/ObjCryst/General.h, ObjCryst/ObjCryst/GeomStructFactor.h, ObjCryst/ObjCryst/PowderPattern.h, ObjCryst/ObjCryst/ScatteringPower.h, ObjCryst/Quirks/VFNDebug.h, ObjCryst/Quirks/VFNStreamFormat.h, ObjCryst/RefinableObj/GlobalOptimObj.h, ObjCryst/RefinableObj/RefinableObj.h, ObjCryst/doc/doxygen.config, ObjCryst/wxCryst/wxCryst.h: Still fixing the doc. 2001-11-03 13:25 vincefn * [r18] ObjCryst/doc/doxygen-user.config, ObjCryst/doc/doxygen.config, ObjCryst/doc/gnu.mak: Changed documentation formatting. 2001-11-02 22:34 vincefn * [r17] ObjCryst/ObjCryst/Atom.h, ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/Crystal.h, ObjCryst/ObjCryst/DiffractionDataSingleCrystal.h, ObjCryst/ObjCryst/IO.cpp, ObjCryst/ObjCryst/PowderPattern.h, ObjCryst/ObjCryst/ScatteringData.h, ObjCryst/ObjCryst/ScatteringPower.h, ObjCryst/ObjCryst/ZScatterer.h, ObjCryst/RefinableObj/GlobalOptimObj.cpp, ObjCryst/RefinableObj/GlobalOptimObj.h, ObjCryst/RefinableObj/IO.cpp, ObjCryst/RefinableObj/IO.h, ObjCryst/RefinableObj/RefinableObj.h, ObjCryst/doc/doc-status.h, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxRefinableObj.cpp, ObjCryst/wxCryst/wxRefinableObj.h: Changed Output and Input to XMLOutput and XMLInput. Changed OutputCIF to CIFOutput (does not mean the function works, though) Fixed display of axis label in OpenGL. 2001-11-02 17:10 vincefn * [r16] ObjCryst/CrystVector/CrystVector.h, ObjCryst/ObjCryst/Atom.cpp, ObjCryst/ObjCryst/Atom.h, ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/Crystal.h, ObjCryst/ObjCryst/DiffractionDataSingleCrystal.h, ObjCryst/ObjCryst/General.h, ObjCryst/ObjCryst/IO.cpp, ObjCryst/ObjCryst/IO.h, ObjCryst/ObjCryst/PowderPattern.h, ObjCryst/ObjCryst/Scatterer.h, ObjCryst/ObjCryst/ScatteringData.h, ObjCryst/ObjCryst/ScatteringPower.h, ObjCryst/ObjCryst/ZScatterer.cpp, ObjCryst/ObjCryst/ZScatterer.h, ObjCryst/RefinableObj/GlobalOptimObj.cpp, ObjCryst/RefinableObj/GlobalOptimObj.h, ObjCryst/RefinableObj/IO.cpp, ObjCryst/RefinableObj/IO.h, ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/RefinableObj/RefinableObj.h, ObjCryst/doc/doc-main.h, ObjCryst/doc/doxygen.config, ObjCryst/rules-gnu.mak, ObjCryst/wxCryst/Fox.cpp, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxRefinableObj.cpp: Updating Documentation. Removed (commented out) IOCryst I/O. Removed Crystal parameter in InitGLDisplayList and POVRayOutput. Fixed auto dependency generation for gcc 2.96 20000731 2001-11-01 22:14 vincefn * [r15] ObjCryst/ObjCryst/Atom.cpp, ObjCryst/ObjCryst/Atom.h, ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/Crystal.h, ObjCryst/ObjCryst/DiffractionDataSingleCrystal.h, ObjCryst/ObjCryst/General.h, ObjCryst/ObjCryst/GeomStructFactor.h, ObjCryst/ObjCryst/IO.h, ObjCryst/ObjCryst/PowderPattern.h, ObjCryst/ObjCryst/Scatterer.h, ObjCryst/ObjCryst/ScatteringData.cpp, ObjCryst/ObjCryst/ScatteringPower.h, ObjCryst/ObjCryst/SpaceGroup.cpp, ObjCryst/ObjCryst/SpaceGroup.h, ObjCryst/ObjCryst/ZScatterer.cpp, ObjCryst/doc/doxygen.config: Updating documentation... 2001-10-29 22:30 vincefn * [r14] ObjCryst/ObjCryst/Crystal.h, ObjCryst/doc/doc-install.h, ObjCryst/doc/doc-main.h, ObjCryst/doc/doc-status.h: Updated documentation... 2001-10-28 20:36 vincefn * [r13] ObjCryst/ObjCryst/DiffractionDataSingleCrystal.cpp, ObjCryst/ObjCryst/PowderPattern.cpp: Corrected FitScaleFactorForR() call in DiffractionDataSingleCrystal. Corrected steps for numerical derivatives calculation for U,V,W. 2001-10-28 19:45 vincefn * [r12] ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPattern.h, ObjCryst/ObjCryst/Scatterer.h, ObjCryst/ObjCryst/ScatteringData.h: Updated documentation. 2001-10-27 10:27 vincefn * [r11] ObjCryst/ObjCryst/Atom.h, ObjCryst/ObjCryst/Crystal.h, ObjCryst/ObjCryst/DiffractionDataSingleCrystal.cpp, ObjCryst/ObjCryst/DiffractionDataSingleCrystal.h, ObjCryst/ObjCryst/General.h, ObjCryst/ObjCryst/GeomStructFactor.h, ObjCryst/ObjCryst/IO.h, ObjCryst/ObjCryst/LibCryst.h, ObjCryst/ObjCryst/PowderPattern.h: Fixed some documentation. Removed obsolete ObjCryst/LibCryst.h 2001-10-24 20:13 vincefn * [r10] ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPattern.h, ObjCryst/ObjCryst/ScatteringData.cpp, ObjCryst/ObjCryst/ScatteringData.h, ObjCryst/ObjCryst/ScatteringPower.cpp, ObjCryst/RefinableObj/GlobalOptimObj.cpp, ObjCryst/RefinableObj/LSQNumObj.cpp, ObjCryst/RefinableObj/LSQNumObj.h, ObjCryst/wxCryst/Fox.cpp, ObjCryst/wxCryst/wxCryst.h, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h: Fixed a bit LSQNumObj (note that it is not supported : Least-Squares provided are still highly experimental and unstable). Fixed a few RefinablePar declaration as well. in wxCrystal 3D view, added the ability to choose the displayed portion of the structure. 2001-10-24 07:01 vincefn * [r9] ObjCryst/ObjCryst/Atom.cpp, ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/ZScatterer.cpp, ObjCryst/ObjCryst/ZScatterer.h, ObjCryst/doc/doc-install.h, ObjCryst/doc/doc-main.h, ObjCryst/doc/doc-todo.h, ObjCryst/doc/gnu.mak: Updated documentation. Now the user can choose the part of the Crystal Structure he wants to display in OpenGL. 2001-10-18 17:01 vincefn * [r8] ObjCryst/ObjCryst/PowderPattern.cpp: Fixed step when importing 2theta-Obs (Sigma) patterns. 2001-10-15 18:05 vincefn * [r3] ObjCryst, ObjCryst/.cvsignore, ObjCryst/CrystVector, ObjCryst/CrystVector/.cvsignore, ObjCryst/CrystVector/CrystVector.cpp, ObjCryst/CrystVector/CrystVector.h, ObjCryst/CrystVector/bc32.mak, ObjCryst/CrystVector/gnu.mak, ObjCryst/ObjCryst, ObjCryst/ObjCryst/.cvsignore, ObjCryst/ObjCryst/Atom.cpp, ObjCryst/ObjCryst/Atom.h, ObjCryst/ObjCryst/Colours.h, ObjCryst/ObjCryst/Crystal.cpp, ObjCryst/ObjCryst/Crystal.h, ObjCryst/ObjCryst/DiffractionDataSingleCrystal.cpp, ObjCryst/ObjCryst/DiffractionDataSingleCrystal.h, ObjCryst/ObjCryst/Exception.cpp, ObjCryst/ObjCryst/General.h, ObjCryst/ObjCryst/GeomStructFactor.h, ObjCryst/ObjCryst/IO.cpp, ObjCryst/ObjCryst/IO.h, ObjCryst/ObjCryst/LibCryst.h, ObjCryst/ObjCryst/PowderPattern.cpp, ObjCryst/ObjCryst/PowderPattern.h, ObjCryst/ObjCryst/Scatterer.cpp, ObjCryst/ObjCryst/Scatterer.h, ObjCryst/ObjCryst/ScatteringData.cpp, ObjCryst/ObjCryst/ScatteringData.h, ObjCryst/ObjCryst/ScatteringPower.cpp, ObjCryst/ObjCryst/ScatteringPower.h, ObjCryst/ObjCryst/SpaceGroup.cpp, ObjCryst/ObjCryst/SpaceGroup.h, ObjCryst/ObjCryst/ZScatterer.cpp, ObjCryst/ObjCryst/ZScatterer.h, ObjCryst/ObjCryst/bc32.mak, ObjCryst/ObjCryst/geomStructFactor.cpp, ObjCryst/ObjCryst/geomStructFactor_001.cpp, ObjCryst/ObjCryst/geomStructFactor_002.cpp, ObjCryst/ObjCryst/geomStructFactor_067.cpp, ObjCryst/ObjCryst/geomStructFactor_097.cpp, ObjCryst/ObjCryst/geomStructFactor_230.cpp, ObjCryst/ObjCryst/geomStructFactor_centro.cpp, ObjCryst/ObjCryst/gnu.mak, ObjCryst/Quirks, ObjCryst/Quirks/.cvsignore, ObjCryst/Quirks/Chronometer.h, ObjCryst/Quirks/VFNDebug.cpp, ObjCryst/Quirks/VFNDebug.h, ObjCryst/Quirks/VFNStreamFormat.cpp, ObjCryst/Quirks/VFNStreamFormat.h, ObjCryst/Quirks/bc32.mak, ObjCryst/Quirks/gnu.mak, ObjCryst/RefinableObj, ObjCryst/RefinableObj/.cvsignore, ObjCryst/RefinableObj/GlobalOptimObj.cpp, ObjCryst/RefinableObj/GlobalOptimObj.h, ObjCryst/RefinableObj/IO.cpp, ObjCryst/RefinableObj/IO.h, ObjCryst/RefinableObj/LSQNumObj.cpp, ObjCryst/RefinableObj/LSQNumObj.h, ObjCryst/RefinableObj/RefinableObj.cpp, ObjCryst/RefinableObj/RefinableObj.h, ObjCryst/RefinableObj/bc32.mak, ObjCryst/RefinableObj/gnu.mak, ObjCryst/bc32.mak, ObjCryst/doc, ObjCryst/doc/.cvsignore, ObjCryst/doc/doc-install.h, ObjCryst/doc/doc-main.h, ObjCryst/doc/doc-status.h, ObjCryst/doc/doc-todo.h, ObjCryst/doc/doxygen-user.config, ObjCryst/doc/doxygen.config, ObjCryst/doc/gnu.mak, ObjCryst/example, ObjCryst/example/.cvsignore, ObjCryst/example/bc32.mak, ObjCryst/example/fluorine, ObjCryst/example/fluorine/.cvsignore, ObjCryst/example/fluorine/bc32.mak, ObjCryst/example/fluorine/fluorine.cpp, ObjCryst/example/fluorine/gnu.mak, ObjCryst/example/fluorine/xray.cpp, ObjCryst/example/gnu.mak, ObjCryst/example/pbso4, ObjCryst/example/pbso4/.cvsignore, ObjCryst/example/pbso4/bc32.mak, ObjCryst/example/pbso4/gnu.mak, ObjCryst/example/pbso4/neutron-background.dat, ObjCryst/example/pbso4/neutron-pattern.dat, ObjCryst/example/pbso4/neutron.cpp, ObjCryst/example/pbso4/xray-background.dat, ObjCryst/example/pbso4/xray-pattern.dat, ObjCryst/example/pbso4/xray-single.cpp, ObjCryst/example/pbso4/xray-single.hkl, ObjCryst/example/pbso4/xray.cpp, ObjCryst/gnu.mak, ObjCryst/license.txt, ObjCryst/rules-bc32.mak, ObjCryst/rules-cygwin.mak, ObjCryst/rules-gnu.mak, ObjCryst/wxCryst, ObjCryst/wxCryst/.cvsignore, ObjCryst/wxCryst/Fox.cpp, ObjCryst/wxCryst/Fox.rc, ObjCryst/wxCryst/bc32.mak, ObjCryst/wxCryst/gnu.mak, ObjCryst/wxCryst/trackball.c, ObjCryst/wxCryst/trackball.h, ObjCryst/wxCryst/wxAtom.cpp, ObjCryst/wxCryst/wxAtom.h, ObjCryst/wxCryst/wxCryst.cpp, ObjCryst/wxCryst/wxCryst.h, ObjCryst/wxCryst/wxCrystal.cpp, ObjCryst/wxCryst/wxCrystal.h, ObjCryst/wxCryst/wxGlobalOptimObj.cpp, ObjCryst/wxCryst/wxGlobalOptimObj.h, ObjCryst/wxCryst/wxPowderPattern.cpp, ObjCryst/wxCryst/wxPowderPattern.h, ObjCryst/wxCryst/wxRefinableObj.cpp, ObjCryst/wxCryst/wxRefinableObj.h, ObjCryst/wxCryst/wxScatterer.cpp, ObjCryst/wxCryst/wxScatterer.h, ObjCryst/wxCryst/wxScatteringPower.cpp, ObjCryst/wxCryst/wxScatteringPower.h, ObjCryst/wxCryst/wxZScatterer.cpp, ObjCryst/wxCryst/wxZScatterer.h: Initial revision 2001-05-19 02:10 root * [r2] CVSROOT, CVSROOT/checkoutlist, CVSROOT/commitinfo, CVSROOT/config, CVSROOT/cvswrappers, CVSROOT/editinfo, CVSROOT/loginfo, CVSROOT/modules, CVSROOT/notify, CVSROOT/rcsinfo, CVSROOT/taginfo, CVSROOT/verifymsg: initial checkin 2001-05-19 02:10 * [r1] .: New repository initialized by cvs2svn.