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

Comparing trunk/OOPSE/ChangeLog (file contents):
Revision 1057 by tim, Tue Feb 17 19:23:44 2004 UTC vs.
Revision 1143 by tim, Thu Apr 29 16:03:38 2004 UTC

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+-04-28 21:11  tim
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+        * libmdtools/: ForceFields.cpp, fortranWrapDefines.hpp: fix an
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+        unmatched c/fortran interface
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+-04-28 18:09  tim
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+        * ChangeLog, libmdtools/Integrator.hpp, libmdtools/ZConstraint.cpp:
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+        keep the previous position of cantilever in SMD
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+-04-28 17:34  tim
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+        * ChangeLog, libmdtools/Molecule.cpp, libmdtools/Molecule.hpp,
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+        libmdtools/OtherVisitor.cpp, libmdtools/ZconsVisitor.cpp: fix a bug
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+        in Molecule.cpp which initialize massRatio before creat the array.
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+        fix two bugs in ZconsVisitor
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+-04-28 17:06  gezelter
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+        * libmdtools/: MatVec3.h, SimInfo.cpp, SimInfo.hpp, SimSetup.cpp:
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+        Adding molecular cutoffs
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+-04-28 16:39  gezelter
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+        * libmdtools/: calc_charge_charge.F90, do_Forces.F90,
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+        fSimulation.h, force_globals.F90, simulation_module.F90: work on
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+        molecular cutoffs
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+-04-28 16:39  gezelter
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+        * libBASS/: Globals.cpp, Globals.hpp: useMolecularCutoffs added to
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+        Globals
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+-04-27 11:26  tim
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+        * libmdtools/: Atom.cpp, Atom.hpp, DirectionalAtom.cpp,
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+        ForceFields.cpp, Molecule.cpp, SimState.cpp, SimState.hpp,
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+        fSimulation.h, fortranWrapDefines.hpp: add center of mass of the
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+        molecule and massRation into atom class
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+-04-26 16:16  mmeineke
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+        * libBASS/Globals.cpp: modified the defaults for the system init
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+        time and system init state.
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+-04-26 09:29  gezelter
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+        * libmdtools/: Thermo.cpp, calc_charge_charge.F90: Fixed a bug in
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+        calc_charge_charge.F90
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+-04-23 23:31  tim
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+        * ChangeLog, libmdtools/AtomVisitor.cpp,
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+        libmdtools/calc_charge_charge.F90, libmdtools/do_Forces.F90: add
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+        reaction field correction to charge-charge interaction
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+-04-22 16:33  tim
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+        * libmdtools/: InitializeFromFile.cpp, SimInfo.cpp, SimInfo.hpp,
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+        Thermo.cpp, calc_charge_charge.F90, do_Forces.F90: change the
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+        calculation of pressure tensor
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+-04-22 09:55  tim
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+        * libmdtools/: DumpReader.cpp, InitializeFromFile.cpp: fixed
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+        another bug in InitFromFile. MPI verion of OOPSE is working again
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+-04-21 22:29  tim
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+        * libmdtools/: AtomVisitor.cpp, DumpReader.cpp, DumpWriter.cpp,
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+        InitializeFromFile.cpp, NPT.cpp, NVT.cpp, OtherVisitor.cpp,
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+        SimSetup.cpp, calc_charge_charge.F90, mpiSimulation.cpp: fixed two
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+        bugs in MPI version of InitfromFile and one unmatch MPI command in
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+        DumpWriter
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+-04-21 00:32  tim
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+        * libmdtools/Functor.hpp, libmdtools/LinearCons.cpp,
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+        libmdtools/LinearCons.hpp, utils/CmdlineZsub.c,
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+        utils/CmdlineZsub.h, utils/zsub.cpp, utils/zsub.ggo: remove some
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+        useless files
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+-04-20 11:56  tim
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+        * libmdtools/: Integrator.cpp, NVT.cpp, OtherVisitor.cpp,
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+        SimInfo.cpp, Thermo.cpp, Thermo.hpp: fixed getCOMVel  and
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+        velocitize at thermo
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+-04-20 00:39  tim
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+        * ChangeLog, libmdtools/Atom.cpp, libmdtools/Atom.hpp,
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+        libmdtools/AtomVisitor.cpp, libmdtools/AtomVisitor.hpp,
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+        libmdtools/CompositeVisitor.cpp, libmdtools/CompositeVisitor.hpp,
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+        libmdtools/DirectionalAtom.hpp, libmdtools/GenericData.hpp,
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+        libmdtools/OtherVisitor.cpp, libmdtools/OtherVisitor.hpp,
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+        libmdtools/RigidBodyVisitor.cpp, libmdtools/RigidBodyVisitor.hpp,
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+        utils/Dump2XYZ.cpp, utils/Dump2XYZ.ggo, utils/Dump2XYZCmd.c,
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+        utils/Dump2XYZCmd.h: DUMP2XYZ 0.99 version
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+-04-19 17:13  gezelter
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+        * libmdtools/: Atom.cpp, Integrator.cpp, NVT.cpp, SimInfo.cpp,
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+        Thermo.cpp: Fixed a charge bug
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+-04-19 15:54  tim
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+        * libmdtools/CompositeVisitor.cpp, libmdtools/CompositeVisitor.hpp,
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+        libmdtools/OtherVisitor.cpp, libmdtools/OtherVisitor.hpp,
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+        libmdtools/RigidBody.cpp, utils/Make.dep, utils/Makefile.in: fixed
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+        a bug in CompositeVisitor which cause the double counting problem
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+-04-19 12:44  tim
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+        * libmdtools/AtomVisitor.cpp, libmdtools/AtomVisitor.hpp,
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+        libmdtools/BaseVisitor.hpp, libmdtools/CompositeVisitor.cpp,
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+        libmdtools/DumpReader.cpp, libmdtools/Make.dep,
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+        libmdtools/OtherVisitor.cpp, libmdtools/RigidBodyVisitor.cpp,
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+        libmdtools/ZconsVisitor.cpp, utils/Dump2XYZ.cpp, utils/Makefile.in:
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+        Dump2XYZ is almost working except atoms in rigidbody are double
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+        counted
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+-04-18 22:52  tim
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+        * ChangeLog, libmdtools/Atom.cpp, libmdtools/Atom.hpp,
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+        libmdtools/AtomVisitor.cpp, libmdtools/AtomVisitor.hpp,
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+        libmdtools/BaseVisitor.hpp, libmdtools/CompositeVisitor.cpp,
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+        libmdtools/CompositeVisitor.hpp, libmdtools/DumpReader.cpp,
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+        libmdtools/GenericData.cpp, libmdtools/GenericData.hpp,
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+        libmdtools/Integrator.cpp, libmdtools/Makefile.in,
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+        libmdtools/MatVec3.h, libmdtools/OtherVisitor.cpp,
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+        libmdtools/OtherVisitor.hpp, libmdtools/ReadWrite.hpp,
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+        libmdtools/RigidBody.cpp, libmdtools/RigidBody.hpp,
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+        libmdtools/RigidBodyVisitor.cpp, libmdtools/RigidBodyVisitor.hpp,
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+        libmdtools/SimInfo.cpp, libmdtools/SimInfo.hpp,
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+        libmdtools/StuntDouble.cpp, libmdtools/StuntDouble.hpp,
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+        libmdtools/Thermo.cpp, libmdtools/ZConsReader.cpp,
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+        libmdtools/ZConsReader.hpp, libmdtools/ZconsVisitor.cpp,
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+        libmdtools/ZconsVisitor.hpp, utils/Dump2XYZ.cpp,
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+        utils/Dump2XYZ.ggo, utils/Dump2XYZCmd.c, utils/Dump2XYZCmd.h: new
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+        implement of quickLate using visitor and composite pattern
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+-04-15 17:15  tim
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+        * libmdtools/SimSetup.cpp, utils/zsub.cpp: fix a bug in setting
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+        exclude list
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+-04-15 11:18  tim
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+        * ChangeLog, forceFields/DUFF.frc, libBASS/MoleculeStamp.cpp,
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+        libmdtools/Atom.hpp, libmdtools/InitializeFromFile.cpp,
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+        libmdtools/Integrator.cpp, libmdtools/Molecule.cpp,
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+        libmdtools/RigidBody.cpp, libmdtools/RigidBody.hpp,
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+        libmdtools/SimInfo.cpp, libmdtools/SimSetup.cpp,
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+        libmdtools/Thermo.cpp, libmdtools/WATER.cpp,
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+        libmdtools/calc_charge_charge.F90, libmdtools/do_Forces.F90: fix
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+        whole bunch of bugs :-)
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+-04-14 12:20  chrisfen
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+        * forceFields/WATER.frc: Added the WATER.frc force field
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+-04-14 11:32  gezelter
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+        * libmdtools/Molecule.cpp: fixed for get_potential
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+-04-14 10:37  tim
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+        * AUTHORS, ChangeLog, libmdtools/DumpWriter.cpp,
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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/Molecule.hpp, libmdtools/OOPSEMinimizer.cpp,
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+        libmdtools/ReadWrite.hpp, libmdtools/RigidBody.hpp,
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+        libmdtools/SimInfo.cpp, libmdtools/SimInfo.hpp,
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+        libmdtools/SimSetup.cpp, libmdtools/SimSetup.hpp,
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+        libmdtools/StuntDouble.cpp, libmdtools/StuntDouble.hpp,
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+        libmdtools/ZConsReader.cpp, libmdtools/mpiSimulation.cpp,
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+        libmdtools/mpiSimulation.hpp, utils/quickLate.c, utils/zsub.cpp:
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+        Change DumpWriter and InitFromFile
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+-04-13 11:26  gezelter
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+        * libmdtools/: Molecule.cpp, Molecule.hpp, SimSetup.cpp: Now
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+        molecules can keep track of their own IntegrableObjects (and
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+        RigidBodies).  Also a bug-fix so that SimInfo can keep track of
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+        RigidBodies (which was done incorrectly before).
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+-04-13 11:25  gezelter
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+        * libBASS/: MoleculeStamp.cpp, MoleculeStamp.hpp: Added Integrable
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+        (will back out momentarily)
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+-04-13 10:10  gezelter
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+        * libmdtools/: IntegrableObjects.cpp, IntegrableObjects.hpp: Oops.
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+        Those were old.
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+-04-13 10:09  gezelter
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+        * libmdtools/: IntegrableObjects.cpp, IntegrableObjects.hpp: Forgot
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+        to add IntegrableObjects
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+-04-12 16:02  gezelter
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+        * libmdtools/: RigidBody.cpp, RigidBody.hpp: Adding RigidBody code
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+-04-12 15:32  gezelter
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+        * samples/: alkane/butane.bass, water/ssd.bass: Slightly longer
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+        test run
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+-04-12 15:32  gezelter
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+        * libmdtools/: Atom.cpp, Atom.hpp, DUFF.cpp, DipoleTestFF.cpp,
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+        DirectionalAtom.cpp, DirectionalAtom.hpp, DumpReader.cpp,
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+        DumpWriter.cpp, EAM_FF.cpp, Exclude.cpp, Exclude.hpp,
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+        ForceFields.cpp, ForceFields.hpp, InitializeFromFile.cpp,
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+        Integrator.cpp, Integrator.hpp, LJFF.cpp, Make.dep, Makefile.in,
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+        MatVec3.c, MatVec3.h, Molecule.cpp, Molecule.hpp, NPT.cpp,
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+        NPTf.cpp, NPTxyz.cpp, NVT.cpp, OOPSEMinimizer.cpp, SRI.hpp,
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+        SimInfo.cpp, SimInfo.hpp, SimSetup.cpp, SimSetup.hpp, SkipList.cpp,
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+        SkipList.hpp, StuntDouble.cpp, StuntDouble.hpp, TraPPE_ExFF.cpp,
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+        WATER.cpp, ZConsReader.cpp: Changes for RigidBody dynamics
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+        (Somewhat extensive)
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+-04-12 15:31  gezelter
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+        * libBASS/BASSyacc.y, libBASS/Globals.cpp, libBASS/MakeStamps.cpp,
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+        libBASS/RigidBodyStamp.cpp, libBASS/RigidBodyStamp.hpp,
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+        utils/sysbuilder/MoLocator.cpp, utils/sysbuilder/MoLocator.hpp:
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+        Changes for RigidBody dynamics
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+-03-17 09:22  tim
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+        * libBASS/Globals.cpp, libBASS/Globals.hpp, libBASS/ZconStamp.cpp,
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+        libBASS/ZconStamp.hpp, libmdtools/GenericData.hpp,
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+        libmdtools/Integrator.hpp, libmdtools/SimSetup.cpp,
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+        libmdtools/ZConstraint.cpp: incorporate SMD into ZConstraint,it
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+        does not sound a good choice, next commit will seperate SMD and
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+        ZConstraint
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+-03-16 14:22  tim
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+        * ChangeLog, libBASS/Globals.cpp, libBASS/Globals.hpp,
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+        libmdtools/GenericData.hpp, libmdtools/Integrator.hpp,
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+        libmdtools/SimSetup.cpp, libmdtools/ZConsWriter.cpp,
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+        libmdtools/ZConsWriter.hpp, libmdtools/ZConstraint.cpp: ZConstraint
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+        now can support sequential moving. Refactorying is needed to
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+        support SMD in ZConstraint
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+-03-02 15:32  tim
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+        * libmdtools/: DumpReader.cpp, DumpWriter.cpp, ReadWrite.hpp,
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+        StatWriter.cpp, ZConsWriter.hpp: add LARGEFILE_SOURCE64 macro to
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+        support large file
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+-03-01 16:17  tim
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+        * utils/zsub.cpp: Fix a couple of bugs in zsub
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+-03-01 15:01  tim
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+        * ChangeLog, libmdtools/DumpReader.cpp, libmdtools/Makefile.in,
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+        libmdtools/OOPSEMinimizer.cpp, libmdtools/ReadWrite.hpp,
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+        libmdtools/ZConsReader.cpp, libmdtools/ZConsReader.hpp,
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+        utils/CmdlineZsub.c, utils/CmdlineZsub.h, utils/Makefile.in,
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+        utils/quickLate.c, utils/zsub.cpp, utils/zsub.ggo: Adding zsub, a
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+        program which can be used to replace atom type for zconstraint into
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+        OOPSE
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+-02-24 11:36  tim
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+        * ChangeLog, libBASS/Globals.cpp, libBASS/Globals.hpp,
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+        libmdtools/PRCG.cpp, libmdtools/SimSetup.cpp, src/oose.cpp: [no log
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+        message]
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+-02-24 10:49  tim
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+        * libmdtools/: ConjugateMinimizer.cpp, ConjugateMinimizer.hpp,
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+        Constraint.cpp, Constraint.hpp, ConstraintList.cpp,
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+        ConstraintList.hpp, Minimizer.hpp, Minimizer1D.cpp,
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+        Minimizer1D.hpp, MinimizerBase.hpp, NLModel.hpp, NLModel0.cpp,
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+        NLModel1.cpp, NonlinearCons.cpp, NonlinearCons.hpp,
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+        OOPSEMinimizerBase.cpp, SteepestDescent.cpp, SteepestDescent.hpp,
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+        SymMatrix.hpp: remove the old implement of minimizer from cvs tree
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+-02-24 10:44  tim
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+        * libmdtools/: CGFamilyMinimizer.cpp, ConjugateMinimizer.cpp,
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+        Integrator.hpp, Makefile.in, Minimizer1D.cpp,
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+        MinimizerParameterSet.hpp, OOPSEMinimizer.cpp, OOPSEMinimizer.hpp,
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+        OOPSEMinimizerBase.cpp, PRCG.cpp, SDMinimizer.cpp, SimInfo.hpp,
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+        SimSetup.cpp, Utility.cpp, Utility.hpp: Using inherit instead of
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+        compose to implement Minimizer both versions are working
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+-02-17 14:23  tim
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+        * ChangeLog, libmdtools/ConjugateMinimizer.cpp,
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+        libmdtools/Integrator.cpp, libmdtools/Integrator.hpp,
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+        libmdtools/Minimizer1D.cpp, libmdtools/Minimizer1D.hpp,
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+        libmdtools/MinimizerParameterSet.hpp,
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+        libmdtools/OOPSEMinimizerBase.cpp: adding function shakeF in order
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+        to remove the constraint force along bond direction
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+-02-10 16:33  tim
+        * ChangeLog, libmdtools/ConjugateMinimizer.cpp,

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Comparing trunk/OOPSE/ChangeLog (file contents): Revision 1057 by tim, Tue Feb 17 19:23:44 2004 UTC vs. Revision 1143 by tim, Thu Apr 29 16:03:38 2004 UTC

Diff Legend

Comparing trunk/OOPSE/ChangeLog (file contents):
Revision 1057 by tim, Tue Feb 17 19:23:44 2004 UTC vs.
Revision 1143 by tim, Thu Apr 29 16:03:38 2004 UTC