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 <cstdlib> include when
	  required

2008-11-23 13:29  vincefn

	* [r1058] Fox/src/Fox.cpp: Correct handling of command-line
	  arguments

2008-11-23 10:32  vincefn

	* [r1057] ObjCryst/RefinableObj/IO.h: Include ObjCryst/General.h
	  for the definition of REAL

2008-09-07 20:44  vincefn

	* [r1053] ObjCryst/ObjCryst/PDF.cpp, ObjCryst/ObjCryst/PDF.h: PDF
	  update

2008-08-22 18:19  vincefn

	* [r1052] Fox/macosx.mak: Revert to wxMac 2.8.7

2008-08-22 10:02  vincefn

	* [r1051] Fox/Fox.xcodeproj/project.pbxproj, Fox/macosx.mak: Build
	  universal binary, auto-download wxWidgets if necessary

2008-08-21 21:07  vincefn

	* [r1050] Fox/src/Fox.cpp: Revision 1050

2008-08-21 21:06  vincefn

	* [r1049] Fox/Fox.xcodeproj/project.pbxproj: add wxLSQ.cpp to the
	  project

2008-08-21 19:48  vincefn

	* [r1048] ObjCryst/ObjCryst/PowderPattern.cpp: Handle case when no
	  integration limits are available.

2008-08-01 17:05  vincefn

	* [r1047] Fox/src/gnu.mak: Try (again) to fix build order of
	  libraries

2008-08-01 15:52  vincefn

	* [r1046] Fox/gnu.mak: Use shared-glut instead of shared-freeglut

2008-07-31 23:09  vincefn

	* [r1045] ObjCryst/rules-gnu.mak: Link boost directory in
	  static-libs/include, to avoid including the base Fox directory
	  when searching for headers

2008-07-31 20:21  vincefn

	* [r1044] ObjCryst/rules-gnu.mak: Make sure static-libs directories
	  are created for cctbx. Use $(MAKE) instead of make whenever
	  possible. Just link against yhe required wx libraries to minimize
	  dependencies.

2008-07-30 09:08  vincefn

	* [r1043] ObjCryst/wxCryst/gnu.mak, ObjCryst/wxCryst/wxLSQ.cpp,
	  ObjCryst/wxCryst/wxLSQ.h: Add wxLSQ files

2008-07-29 22:49  vincefn

	* [r1042] Fox/ChangeLog, Fox/src/Fox.cpp: Allow loading from or
	  saving to files using unicode filenames

2008-07-29 08:16  vincefn

	* [r1041] ObjCryst/ObjCryst/ReflectionProfile.cpp,
	  ObjCryst/RefinableObj/LSQNumObj.cpp,
	  ObjCryst/RefinableObj/LSQNumObj.h,
	  ObjCryst/wxCryst/wxPowderPattern.cpp: Add manual selection of
	  parameters for profile fitting, and more generally for lsq
	  refinement. Update limits for TOF profile parameters

2008-07-29 07:22  vincefn

	* [r1040] ObjCryst/wxCryst/wxMolecule.cpp: Fix _T() typo error

2008-07-28 23:02  vincefn

	* [r1039] ObjCryst/rules-gnu.mak: Use shared-glut rather than
	  shared-freeglut, as both should be supported.

2008-07-28 19:36  vincefn

	* [r1038] Fox/gnu.mak, Fox/src/Fox.cpp, Fox/src/gnu.mak,
	  ObjCryst/rules-gnu.mak, ObjCryst/wxCryst/mpVector.cpp,
	  ObjCryst/wxCryst/wxCryst.cpp, ObjCryst/wxCryst/wxCryst.h,
	  ObjCryst/wxCryst/wxCrystal.cpp,
	  ObjCryst/wxCryst/wxDiffractionSingleCrystal.cpp,
	  ObjCryst/wxCryst/wxGlobalOptimObj.cpp,
	  ObjCryst/wxCryst/wxMolecule.cpp,
	  ObjCryst/wxCryst/wxMultiGraph.cpp,
	  ObjCryst/wxCryst/wxPowderPattern.cpp,
	  ObjCryst/wxCryst/wxRefinableObj.cpp,
	  ObjCryst/wxCryst/wxScatteringPower.cpp,
	  ObjCryst/wxCryst/wxScatteringPowerSphere.cpp,
	  ObjCryst/wxCryst/wxZScatterer.cpp: Add support for the unicode
	  version of wxGTK

2008-07-27 09:04  vincefn

	* [r1037] Fox/gnu.mak, ObjCryst/rules-gnu.mak: Add makefile
	  keywords to use shared libraries separately for newmat, freeglut,
	  fftw and wxgtk

2008-07-13 08:31  vincefn

	* [r1036] ObjCryst/ObjCryst/IO.cpp: Use SetProfile(..) when
	  changing profile during powder pattern import, to correctly set
	  sub-objects

2008-07-11 19:12  vincefn

	* [r1035] Fox/ChangeLog: Update changelog for beta release (R1034)

2008-07-11 18:58  vincefn

	* [r1034] Fox/src/Fox.cpp: Revision 1034

2008-07-10 22:11  vincefn

	* [r1033] ObjCryst/ObjCryst/PowderPattern.cpp: Correct numbering of
	  atoms (must start at 0 for distance table, start at 1 for names)

2008-07-10 21:34  vincefn

	* [r1032] ObjCryst/ObjCryst/PowderPattern.cpp: Use unique atom
	  names

2008-07-08 20:53  vincefn

	* [r1031] ObjCryst/ObjCryst/PowderPattern.cpp: Export the number of
	  phases to fullprof. Fix some alignement...

2008-07-06 20:49  vincefn

	* [r1030] Fox/src/Fox.cpp: Beta 1.7.99, revision 1029

2008-07-06 20:37  vincefn

	* [r1029] ObjCryst/ObjCryst/PowderPattern.cpp: Recall
	  PowderPatternDiffraction::Prepare() when the crystal is changed.

2008-07-06 20:34  vincefn

	* [r1028] ObjCryst/ObjCryst/ScatteringData.cpp: Make sure the list
	  of used scattering powers is correctly updated during struct fact
	  calculation.

2008-07-03 21:26  vincefn

	* [r1027] ObjCryst/ObjCryst/PowderPattern.cpp: Change commit order
	  to make vc++ happy (?)

2008-07-03 21:19  vincefn

	* [r1026] ObjCryst/ObjCryst/PowderPattern.cpp: Only use
	  multi-pattern fullprof format. Add bond distance and angle
	  restraints

2008-07-03 21:12  vincefn

	* [r1025] ObjCryst/ObjCryst/Crystal.cpp,
	  ObjCryst/ObjCryst/Crystal.h: Add const access to scatterer
	  registry

2008-07-02 12:10  vincefn

	* [r1024] ObjCryst/wxCryst/wxPowderPattern.cpp: Move Export menu.

2008-06-30 21:57  vincefn

	* [r1023] ObjCryst/ObjCryst/PowderPattern.cpp,
	  ObjCryst/wxCryst/wxPowderPattern.cpp: Update Fullprof export

2008-06-25 22:16  vincefn

	* [r1019] Fox/src/Fox.cpp, ObjCryst/ObjCryst/PowderPattern.cpp,
	  ObjCryst/ObjCryst/PowderPattern.h,
	  ObjCryst/wxCryst/wxPowderPattern.cpp,
	  ObjCryst/wxCryst/wxPowderPattern.h: Add Fullprof export functions

2008-06-21 08:08  vincefn

	* [r1018] ObjCryst/ObjCryst/PowderPattern.cpp,
	  ObjCryst/ObjCryst/PowderPattern.h: More efficient determination
	  of integration intervals.

2008-06-21 08:07  vincefn

	* [r1017] ObjCryst/wxCryst/wxCrystal.cpp,
	  ObjCryst/wxCryst/wxCrystal.h: Add a function to convert a list of
	  atoms to a Molecule.

2008-06-21 08:06  vincefn

	* [r1016] ObjCryst/wxCryst/wxPowderPattern.cpp: Add the ability to
	  choose the number of peaks used for auto-indexing.

2008-06-20 21:06  vincefn

	* [r1015] ObjCryst/ObjCryst/Indexing.cpp: Avoid identical triclinic
	  unit cells.

2008-06-20 21:03  vincefn

	* [r1014] ObjCryst/CrystVector/CrystVector.cpp: Disable throwing
	  anonymous exceptions => use valgrind to debug.

2008-06-08 20:04  vincefn

	* [r1013] Fox/ChangeLog, Fox/src/Fox.cpp, ObjCryst/ObjCryst/IO.cpp:
	  Release 1.7.7

2008-06-08 19:37  vincefn

	* [r1012] ObjCryst/ObjCryst/IO.cpp,
	  ObjCryst/ObjCryst/PowderPattern.cpp,
	  ObjCryst/RefinableObj/IO.cpp, ObjCryst/RefinableObj/IO.h,
	  ObjCryst/RefinableObj/LSQNumObj.cpp: Add generic NaN test
	  function, handle reading NaN values from xml files.

2008-06-08 19:36  vincefn

	* [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 <R 3 -2"c> 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<T>::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<class T> 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 <algorithm>
	  (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<MolAtom>(...) 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 <utility> 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 <algorithm>

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<ScatteringComponent>).
	  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<T> to
	  store all objects as a vector<T*>.

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<RefinablePar*>).

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 <iostream.h> changed
	  to <iostream>, 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 <stdio.h>

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.

