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

Comparing trunk/OOPSE/ChangeLog (file contents):
Revision 1132 by tim, Sat Apr 24 04:31:36 2004 UTC vs.
Revision 1164 by tim, Wed May 12 15:02:03 2004 UTC

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+-05-12 09:29  gezelter
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+        * libmdtools/SimInfo.cpp, libmdtools/SimSetup.cpp,
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+        libmdtools/do_Forces.F90, libmdtools/notifyCutoffs.F90,
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+        samples/water/ssd.bass: bug fixes for cutoffGroups
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+-05-11 17:28  tim
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+        * utils/Vector3.hpp: adding generic Vector3 class
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+-05-11 16:44  tim
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+        * libmdtools/Integrator.hpp: adding instantiation of
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+        Integrator<BaseIntegrator> in order to make OOPSE compiled by icc8
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+-05-11 16:31  gezelter
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+        * libmdtools/: calc_LJ_FF.F90, calc_charge_charge.F90,
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+        calc_dipole_dipole.F90, calc_gb.F90, calc_reaction_field.F90,
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+        calc_sticky_pair.F90, do_Forces.F90, notifyCutoffs.F90:
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+        Fortran-side changes for group-based cutoffs
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+-05-11 16:20  tim
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+        * libmdtools/CutoffGroup.hpp: adding CutoffGroup.hpp
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+-05-11 16:14  tim
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+        * libmdtools/: ForceFields.cpp, Make.dep, Molecule.cpp,
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+        SimInfo.cpp: fix two bugs in siminfo which cause infinite loop; fix
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+        anoter one in CutoffGroup which causes seg fault
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+-05-11 15:33  tim
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+        * ChangeLog, libmdtools/ForceFields.cpp, libmdtools/Molecule.cpp,
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+        libmdtools/Molecule.hpp, libmdtools/SimInfo.cpp,
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+        libmdtools/SimInfo.hpp, libmdtools/SimSetup.cpp: adding cutoffGroup
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+        into OOPSE
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+-05-11 15:07  gezelter
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+        * libBASS/: BASS_parse.c, parse_tree.c: bugfix for cutoffGroup
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+-05-11 11:00  gezelter
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+        * libmdtools/: Make.dep, SimInfo.cpp, SimInfo.hpp, SimSetup.cpp,
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+        fortranWrapDefines.hpp, notifyCutoffs.F90: Fixes to libmdtools to
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+        use the simplified cutoff stuff in the BASS library
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+-05-10 23:21  gezelter
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+        * libBASS/: BASS_interface.cpp, BASS_interface.h, BASSyacc.y,
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+        CutoffGroupStamp.cpp, CutoffGroupStamp.hpp, Globals.cpp,
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+        Globals.hpp, MakeStamps.cpp, MakeStamps.hpp, Makefile.in,
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+        MoleculeStamp.cpp, MoleculeStamp.hpp, interface.c, make_nodes.c,
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+        make_nodes.h, mpiBASS.c, mpiBASS.h, node_list.h, parse_interface.h,
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+        parse_tree.c: BASS changes for adding CutoffGroups to molecules.
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+        Also restructured the plethora of cutoff radii into one
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+        cutoffRadius and one switchingRadius.  Also removed the
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+        useMolecularCutoffs keyword
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+-05-10 15:28  tim
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+        * ChangeLog, libmdtools/DumpWriter.cpp, src/Makefile.in: optimize
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+        DumpWriter
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+-05-07 16:36  gezelter
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+        * libmdtools/: fSwitchingFunction.h, switch_module.F90: New module
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+        for fortran group-based switching function
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+-05-07 16:35  gezelter
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+        * libmdtools/: Atom.hpp, ForceFields.cpp, Integrator.cpp,
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+        Makefile.in, SimInfo.cpp, SimState.cpp, SimState.hpp,
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+        calc_LJ_FF.F90, calc_charge_charge.F90, calc_dipole_dipole.F90,
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+        calc_eam.F90, calc_gb.F90, calc_sticky_pair.F90, do_Forces.F90,
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+        force_globals.F90, fortranWrapDefines.hpp, mpiComponentPlan.h,
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+        mpiSimulation_module.F90, neighborLists.F90, notifyCutoffs.F90,
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+        simulation_module.F90: Many changes to get group-based cutoffs to
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+        work
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+-05-01 13:52  tim
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+        * ChangeLog, libmdtools/ForceFields.cpp, libmdtools/Integrator.cpp,
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+        libmdtools/OOPSEMinimizer.cpp, libmdtools/SimInfo.cpp,
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+        libmdtools/SimInfo.hpp, libmdtools/calc_charge_charge.F90,
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+        libmdtools/do_Forces.F90, libmdtools/fSimulation.h,
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+        libmdtools/fortranWrapDefines.hpp,
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+        libmdtools/simulation_module.F90: C++ pass groupList to fortran
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+-04-29 11:03  tim
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+        * ChangeLog, libmdtools/calc_charge_charge.F90: fixed two bugs in
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+        calc_charge_charge when using molecular cutoff
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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
+        * libmdtools/: InitializeFromFile.cpp, SimInfo.cpp, SimInfo.hpp,
+        libmdtools/mpiSimulation.hpp, libmdtools/mpiSimulation_module.F90,
+        libmdtools/neighborLists.F90, libmdtools/randomSPRNG.cpp,
+        libmdtools/randomSPRNG.hpp, libmdtools/simulation_module.F90,
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+        libmdtools/vector_class.F90, libmdtools/wrappers.F90: Initial
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+        revision
->
+        libmdtools/vector_class.F90, libmdtools/wrappers.F90: New OOPSE
->
+        Tree
+-03-21 12:42  mmeineke
+        libmdtools/mpiSimulation.hpp, libmdtools/mpiSimulation_module.F90,
+        libmdtools/neighborLists.F90, libmdtools/randomSPRNG.cpp,
+        libmdtools/randomSPRNG.hpp, libmdtools/simulation_module.F90,
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+        libmdtools/vector_class.F90, libmdtools/wrappers.F90: New OOPSE
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+        Tree
->
+        libmdtools/vector_class.F90, libmdtools/wrappers.F90: Initial
->
+        revision

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Comparing trunk/OOPSE/ChangeLog (file contents): Revision 1132 by tim, Sat Apr 24 04:31:36 2004 UTC vs. Revision 1164 by tim, Wed May 12 15:02:03 2004 UTC

Diff Legend

Comparing trunk/OOPSE/ChangeLog (file contents):
Revision 1132 by tim, Sat Apr 24 04:31:36 2004 UTC vs.
Revision 1164 by tim, Wed May 12 15:02:03 2004 UTC