[ViewVC] Diff of: group/trunk/OOPSE/ChangeLog

Comparing trunk/OOPSE/ChangeLog (file contents):
Revision 1234 by tim, Fri Jun 4 03:15:31 2004 UTC vs.
Revision 1284 by tim, Mon Jun 21 18:52:21 2004 UTC

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+-06-11 14:46  gezelter
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+        * libmdtools/notifyCutoffs.F90: nicer error message formatting
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+-06-11 14:24  gezelter
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+        * libmdtools/: Make.dep, Makefile.in: Fixed dependency bug (we
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+        hope)
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+-06-11 12:16  tim
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+        * ChangeLog, libBASS/MoleculeStamp.cpp,
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+        libmdtools/ConstraintAlgorithm.cpp,
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+        libmdtools/ConstraintAlgorithm.hpp,
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+        libmdtools/ConstraintElement.cpp, libmdtools/DumpReader.cpp,
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+        libmdtools/Euler3.cpp, libmdtools/Euler3.hpp,
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+        libmdtools/InitializeFromFile.cpp, libmdtools/Integrator.cpp,
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+        libmdtools/Integrator.hpp, libmdtools/Make.dep,
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+        libmdtools/Mat3x3d.cpp, libmdtools/Mat3x3d.hpp, libmdtools/NPT.cpp,
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+        libmdtools/NVT.cpp, libmdtools/Rattle.hpp, libmdtools/Roll.cpp,
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+        libmdtools/Roll.hpp: roll in progress
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+-06-11 11:46  gezelter
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+        * samples/metals/Au.bass: Sample now does variant
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+-06-11 11:46  gezelter
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+        * libmdtools/EAM_FF.cpp: General fixes for formatting
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+-06-11 11:45  gezelter
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+        * forceFields/: Ag.VC.funcfl, Al.VC.funcfl, Au.VC.funcfl,
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+        Cu.VC.funcfl, Ni.VC.funcfl, Pd.VC.funcfl, Pt.VC.funcfl: Converted
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+        D's to E's in the funcfl files so that C can read them.
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+-06-11 11:35  gezelter
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+        * forceFields/: Ag.VC.funcfl, Ag.Voter.eam, Ag.u3.eam,
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+        Ag.u3.funcfl, Ag.u6.eam, Ag.u6.funcfl, Al.VC.funcfl, Al.Voter.eam,
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+        Au.VC.funcfl, Au.Voter.eam, Au.u3.eam, Au.u3.funcfl, Au.u6.eam,
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+        Au.u6.funcfl, Cu.VC.funcfl, Cu.Voter.eam, Cu.u3.eam, Cu.u3.funcfl,
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+        Cu.u6.eam, Cu.u6.funcfl, EAM.VC.frc, EAM.Voter.frc, EAM.frc,
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+        EAM.u3.frc, EAM.u6.frc, Ni.VC.funcfl, Ni.Voter.eam, Ni.u3.eam,
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+        Ni.u3.funcfl, Ni.u6.eam, Ni.u6.funcfl, Pd.VC.funcfl, Pd.Voter.eam,
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+        Pd.u3.eam, Pd.u3.funcfl, Pd.u6.eam, Pd.u6.funcfl, Pt.VC.funcfl,
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+        Pt.u3.eam, Pt.u3.funcfl, Pt.u6.eam, Pt.u6.funcfl: changing file
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+        extensions to be more in line with what's actually in the file
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+-06-11 10:31  gezelter
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+        * forceFields/: Ag.Voter.eam, Ag.u3.eam, Ag.u6.eam, Al.Voter.eam,
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+        Au.Voter.eam, Au.u3.eam, Au.u6.eam, Cu.Voter.eam, Cu.u3.eam,
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+        Cu.u6.eam, EAM.frc, EAM.u6.frc, Ni.Voter.eam, Ni.u3.eam, Ni.u6.eam,
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+        Pd.Voter.eam, Pd.u3.eam, Pd.u6.eam, Pt.u3.eam, Pt.u6.eam,
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+        ag.u3.eam, au.u3.eam, cu.u3.eam, ni.u3.eam, pd.u3.eam, pt.u3.eam:
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+        Added a bunch of files for EAM variants
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+-06-11 09:14  gezelter
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+        * samples/metals/Au.bass: Modified EAM to use forceFieldVariant,
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+        show sample in Au.bass
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+-06-11 09:14  gezelter
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+        * libmdtools/: EAM_FF.cpp, ForceFields.hpp, SimSetup.cpp,
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+        SimSetup.hpp: Modified EAM to use forceFieldVariant
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+-06-11 09:13  gezelter
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+        * libBASS/: Globals.cpp, Globals.hpp: Added forceFieldVariant
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+        global
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+-06-10 17:15  gezelter
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+        * forceFields/: EAM.Voter.frc, EAM.frc, EAM.u3.frc, EAM_FF.frc,
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+        ag.u3.eam, agu3.eam, au.u3.eam, auu3.eam, backup.DUFF.frc,
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+        cu.u3.eam, cuu3.eam, ni.u3.eam, niu3.eam, pd.u3.eam, pdu3.eam,
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+        pt.u3.eam, ptu3.eam: reorg of EAM force fields to have variants
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+-06-10 12:09  chrisfen
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+        * libmdtools/ForceFields.cpp: Fixed a thermodynamic integration
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+        issue.  Force and torque scaling loops over atoms, not stuntdoubles
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+-06-10 10:00  gezelter
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+        * libBASS/: MakeStamps.cpp, MoleculeStamp.cpp: Removed debugging
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+        printf statements
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+-06-10 09:59  gezelter
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+        * libBASS/: MakeStamps.cpp, MoleculeStamp.cpp, make_nodes.c: Fixed
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+        indexing bug in stamps
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+-06-09 11:59  tim
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+        * ChangeLog, libmdtools/Roll.cpp: Roll in progress
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+-06-09 11:16  tim
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+        * libmdtools/: ConstraintAlgorithm.hpp, ConstraintElement.hpp,
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+        Euler3.cpp, Euler3.hpp, Integrator.hpp, Make.dep, Makefile.in,
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+        Mat3x3d.cpp, Mat3x3d.hpp, Quaternion.cpp, Quaternion.hpp,
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+        Rattle.cpp, Rattle.hpp, RigidBody.cpp, RigidBody.hpp, Roll.cpp,
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+        Roll.hpp, Shake.cpp, Shake.hpp, Vector3d.cpp, Vector3d.hpp: 1.
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+        adding some useful math classes(Mat3x3d, Vector3d, Quaternion,
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+        Euler3)  these classes use anonymous union and struct to support
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+        double[3], double[3][3] and double[4] 2. adding roll constraint
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+        algorithm
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+-06-08 11:49  gezelter
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+        * libmdtools/: NPT.cpp, NPTf.cpp, StuntDouble.cpp, Thermo.cpp:
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+        Fixed a bug in NPTf (vScale was declared in the cpp file in
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+        addition to the declaration in Integrator.hpp file)
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+-06-07 09:26  gezelter
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+        * libBASS/Globals.cpp, libmdtools/AtomVisitor.cpp,
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+        libmdtools/CallbackFunctor.hpp, libmdtools/ConstraintAlgorithm.hpp,
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+        libmdtools/ConstraintIterator.hpp,
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+        libmdtools/ConstraintManager.hpp, libmdtools/ConstraintPair.hpp,
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+        libmdtools/DirectionalAtom.cpp, libmdtools/DumpReader.cpp,
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+        libmdtools/DumpWriter.cpp, libmdtools/MatVec3.c,
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+        libmdtools/MatVec3.h, libmdtools/StreamTokenizer.hpp,
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+        libmdtools/ZConsReader.cpp: Fixes from gcc -Wall
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+-06-07 09:09  chrisfen
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+        * libmdtools/Thermo.cpp: Dan cleaned up the pressure calculation a
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+        bit...  Got rid of some unnecessary lines of code in Thermo.cpp
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+-06-04 16:00  gezelter
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+        * libmdtools/: ConstraintIterator.hpp, OOPSEMinimizer.cpp,
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+        StuntDouble.cpp: small bugfixes
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+-06-04 15:29  tim
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+        * libmdtools/Integrator.hpp: [no log message]
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+-06-04 14:30  tim
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+        * ChangeLog, libmdtools/CallbackFunctor.cpp,
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+        libmdtools/CallbackFunctor.hpp, libmdtools/ConstraintAlgorithm.cpp,
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+        libmdtools/ConstraintAlgorithm.hpp, libmdtools/Integrator.hpp,
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+        libmdtools/OOPSEMinimizer.cpp, libmdtools/Rattle.hpp,
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+        libmdtools/Shake.hpp, libmdtools/ShakeMin.cpp,
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+        libmdtools/ShakeMin.hpp: constraint algorithm for minimization is
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+        working
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+-06-04 11:23  gezelter
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+        * forceFields/charmm27.vdw: Moved to SHAPES
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+-06-04 11:23  gezelter
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+        * forceFields/: LJ.vdw, amber99.vdw, gaff.vdw, oplsaal.vdw: [no log
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+        message]
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+-06-04 09:59  gezelter
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+        * libmdtools/: notifyCutoffs.F90, status_module.F90, wrappers.F90:
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+        More work on Fortran side of error handler
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+-06-04 09:59  gezelter
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+        * configure, ac-tools/aclocal.m4: fixed a typo in autoconf script
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+-06-04 09:35  gezelter
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+        * libmdtools/: Makefile.in, fInfo.c, status_module.F90: Unifying
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+        the error handlers
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+-06-04 09:17  gezelter
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+        * libBASS/: MemberStamp.cpp, MemberStamp.hpp: Not used anymore
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+-06-04 09:11  gezelter
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+        * libBASS/: config.h.in, fError.c: forgot to add these
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+-06-03 22:15  tim
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+        * ChangeLog, libBASS/MoleculeStamp.cpp, libBASS/MoleculeStamp.hpp,
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+        libmdtools/CallbackFunctor.cpp, libmdtools/ConstraintAlgorithm.cpp,
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+        libmdtools/ConstraintManager.cpp, libmdtools/GenericData.cpp,
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+        libmdtools/GenericData.hpp, libmdtools/Integrator.cpp,
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+        libmdtools/Integrator.hpp, libmdtools/Make.dep,
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+        libmdtools/Makefile.in, libmdtools/Molecule.cpp,
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+        libmdtools/Molecule.hpp, libmdtools/NPT.cpp, libmdtools/NVT.cpp,
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+        libmdtools/OOPSEMinimizer.cpp, libmdtools/OOPSEMinimizer.hpp,
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+        libmdtools/RigidBody.cpp, libmdtools/RigidBody.hpp,
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+        libmdtools/SimInfo.cpp, libmdtools/SimInfo.hpp,
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+        libmdtools/SimSetup.cpp, libmdtools/StuntDouble.cpp,
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+        libmdtools/StuntDouble.hpp, utils/Vector3.hpp: new rattle algorithm
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+        is working
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+-06-03 21:38  gezelter
+        * configure, ac-tools/aclocal.m4, ac-tools/configure.in,

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Comparing trunk/OOPSE/ChangeLog (file contents): Revision 1234 by tim, Fri Jun 4 03:15:31 2004 UTC vs. Revision 1284 by tim, Mon Jun 21 18:52:21 2004 UTC

Diff Legend

Comparing trunk/OOPSE/ChangeLog (file contents):
Revision 1234 by tim, Fri Jun 4 03:15:31 2004 UTC vs.
Revision 1284 by tim, Mon Jun 21 18:52:21 2004 UTC