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

Comparing trunk/OOPSE/ChangeLog (file contents):
Revision 1164 by tim, Wed May 12 15:02:03 2004 UTC vs.
Revision 1332 by gezelter, Fri Jul 16 16:44:45 2004 UTC

-+
+-07-16 11:31  gezelter
-+
-+
+        * src/oose.cpp: New  web address
-+
-+
+-07-16 11:29  gezelter
-+
-+
+        * libmdtools/Integrator.hpp, libmdtools/OOPSEMinimizer.cpp,
-+
+        libmdtools/OOPSEMinimizer.hpp, libmdtools/SimSetup.cpp,
-+
+        src/oopse.cpp: Minor changes
-+
-+
+-07-15 14:43  chrisfen
-+
-+
+        * samples/water/: spce/water.mdl, ssde/water.mdl, tip4p/water.mdl:
-+
+        Expanded the water.mdl file
-+
-+
+-07-15 14:37  chrisfen
-+
-+
+        * forceFields/WATER.frc: Added the SPC water model
-+
-+
+-07-15 14:29  chrisfen
-+
-+
+        * samples/water/tip4p/tp4.bass: quick change in tp4.bass
-+
-+
+-07-15 14:28  chrisfen
-+
-+
+        * samples/water/tip4p/: TP4init.in, tp4.bass, water.mdl: Added
-+
+        TIP4P water sample
-+
-+
+-07-14 17:25  chrisfen
-+
-+
+        * samples/water/spce/: SPCEinit.in, spce.bass, water.mdl: Added
-+
+        SPCE water sample
-+
-+
+-07-14 15:58  chrisfen
-+
-+
+        * samples/water/ssde/: 256init.in, ssde.bass, water.mdl: Good ssde
-+
+        simulation sample added
-+
-+
+-07-14 15:11  gezelter
-+
-+
+        * configure, libmdtools/ConstraintIterator.hpp,
-+
+        libmdtools/Integrator.hpp: Fixes for MacOS X with xlc++ and xlf
-+
-+
+-07-12 13:08  chuckv
-+
-+
+        * ac-tools/fortran90.m4: [no log message]
-+
-+
+-07-02 16:41  gezelter
-+
-+
+        * libmdtools/calc_shapes.F90: Added a bunch of stuff
-+
-+
+-06-29 17:52  tim
-+
-+
+        * libmdtools/Mat3x3d.cpp: fixed a bug in Mat3x3d.cpp
-+
-+
+-06-29 16:15  gezelter
-+
-+
+        * libmdtools/calc_shapes.F90: added SHAPE force routine
-+
-+
+-06-21 13:52  tim
-+
-+
+        * ChangeLog, libmdtools/CallbackFunctor.hpp,
-+
+        libmdtools/ConstraintAlgorithm.cpp,
-+
+        libmdtools/ConstraintElement.hpp, libmdtools/Integrator.cpp,
-+
+        libmdtools/Rattle.cpp, libmdtools/RigidBody.cpp,
-+
+        libmdtools/RigidBody.hpp, libmdtools/Roll.cpp, libmdtools/Roll.hpp,
-+
+        samples/alkane/alkanes.mdl: roll in progress
-+
-+
+-06-11 14:46  gezelter
-+
-+
+        * libmdtools/notifyCutoffs.F90: nicer error message formatting
-+
-+
+-06-11 14:24  gezelter
-+
-+
+        * libmdtools/: Make.dep, Makefile.in: Fixed dependency bug (we
-+
+        hope)
-+
-+
+-06-11 12:16  tim
-+
-+
+        * ChangeLog, libBASS/MoleculeStamp.cpp,
-+
+        libmdtools/ConstraintAlgorithm.cpp,
-+
+        libmdtools/ConstraintAlgorithm.hpp,
-+
+        libmdtools/ConstraintElement.cpp, libmdtools/DumpReader.cpp,
-+
+        libmdtools/Euler3.cpp, libmdtools/Euler3.hpp,
-+
+        libmdtools/InitializeFromFile.cpp, libmdtools/Integrator.cpp,
-+
+        libmdtools/Integrator.hpp, libmdtools/Make.dep,
-+
+        libmdtools/Mat3x3d.cpp, libmdtools/Mat3x3d.hpp, libmdtools/NPT.cpp,
-+
+        libmdtools/NVT.cpp, libmdtools/Rattle.hpp, libmdtools/Roll.cpp,
-+
+        libmdtools/Roll.hpp: roll in progress
-+
-+
+-06-11 11:46  gezelter
-+
-+
+        * samples/metals/Au.bass: Sample now does variant
-+
-+
+-06-11 11:46  gezelter
-+
-+
+        * libmdtools/EAM_FF.cpp: General fixes for formatting
-+
-+
+-06-11 11:45  gezelter
-+
-+
+        * forceFields/: Ag.VC.funcfl, Al.VC.funcfl, Au.VC.funcfl,
-+
+        Cu.VC.funcfl, Ni.VC.funcfl, Pd.VC.funcfl, Pt.VC.funcfl: Converted
-+
+        D's to E's in the funcfl files so that C can read them.
-+
-+
+-06-11 11:35  gezelter
-+
-+
+        * forceFields/: Ag.VC.funcfl, Ag.Voter.eam, Ag.u3.eam,
-+
+        Ag.u3.funcfl, Ag.u6.eam, Ag.u6.funcfl, Al.VC.funcfl, Al.Voter.eam,
-+
+        Au.VC.funcfl, Au.Voter.eam, Au.u3.eam, Au.u3.funcfl, Au.u6.eam,
-+
+        Au.u6.funcfl, Cu.VC.funcfl, Cu.Voter.eam, Cu.u3.eam, Cu.u3.funcfl,
-+
+        Cu.u6.eam, Cu.u6.funcfl, EAM.VC.frc, EAM.Voter.frc, EAM.frc,
-+
+        EAM.u3.frc, EAM.u6.frc, Ni.VC.funcfl, Ni.Voter.eam, Ni.u3.eam,
-+
+        Ni.u3.funcfl, Ni.u6.eam, Ni.u6.funcfl, Pd.VC.funcfl, Pd.Voter.eam,
-+
+        Pd.u3.eam, Pd.u3.funcfl, Pd.u6.eam, Pd.u6.funcfl, Pt.VC.funcfl,
-+
+        Pt.u3.eam, Pt.u3.funcfl, Pt.u6.eam, Pt.u6.funcfl: changing file
-+
+        extensions to be more in line with what's actually in the file
-+
-+
+-06-11 10:31  gezelter
-+
-+
+        * forceFields/: Ag.Voter.eam, Ag.u3.eam, Ag.u6.eam, Al.Voter.eam,
-+
+        Au.Voter.eam, Au.u3.eam, Au.u6.eam, Cu.Voter.eam, Cu.u3.eam,
-+
+        Cu.u6.eam, EAM.frc, EAM.u6.frc, Ni.Voter.eam, Ni.u3.eam, Ni.u6.eam,
-+
+        Pd.Voter.eam, Pd.u3.eam, Pd.u6.eam, Pt.u3.eam, Pt.u6.eam,
-+
+        ag.u3.eam, au.u3.eam, cu.u3.eam, ni.u3.eam, pd.u3.eam, pt.u3.eam:
-+
+        Added a bunch of files for EAM variants
-+
-+
+-06-11 09:14  gezelter
-+
-+
+        * samples/metals/Au.bass: Modified EAM to use forceFieldVariant,
-+
+        show sample in Au.bass
-+
-+
+-06-11 09:14  gezelter
-+
-+
+        * libmdtools/: EAM_FF.cpp, ForceFields.hpp, SimSetup.cpp,
-+
+        SimSetup.hpp: Modified EAM to use forceFieldVariant
-+
-+
+-06-11 09:13  gezelter
-+
-+
+        * libBASS/: Globals.cpp, Globals.hpp: Added forceFieldVariant
-+
+        global
-+
-+
+-06-10 17:15  gezelter
-+
-+
+        * forceFields/: EAM.Voter.frc, EAM.frc, EAM.u3.frc, EAM_FF.frc,
-+
+        ag.u3.eam, agu3.eam, au.u3.eam, auu3.eam, backup.DUFF.frc,
-+
+        cu.u3.eam, cuu3.eam, ni.u3.eam, niu3.eam, pd.u3.eam, pdu3.eam,
-+
+        pt.u3.eam, ptu3.eam: reorg of EAM force fields to have variants
-+
-+
+-06-10 12:09  chrisfen
-+
-+
+        * libmdtools/ForceFields.cpp: Fixed a thermodynamic integration
-+
+        issue.  Force and torque scaling loops over atoms, not stuntdoubles
-+
-+
+-06-10 10:00  gezelter
-+
-+
+        * libBASS/: MakeStamps.cpp, MoleculeStamp.cpp: Removed debugging
-+
+        printf statements
-+
-+
+-06-10 09:59  gezelter
-+
-+
+        * libBASS/: MakeStamps.cpp, MoleculeStamp.cpp, make_nodes.c: Fixed
-+
+        indexing bug in stamps
-+
-+
+-06-09 11:59  tim
-+
-+
+        * ChangeLog, libmdtools/Roll.cpp: Roll in progress
-+
-+
+-06-09 11:16  tim
-+
-+
+        * libmdtools/: ConstraintAlgorithm.hpp, ConstraintElement.hpp,
-+
+        Euler3.cpp, Euler3.hpp, Integrator.hpp, Make.dep, Makefile.in,
-+
+        Mat3x3d.cpp, Mat3x3d.hpp, Quaternion.cpp, Quaternion.hpp,
-+
+        Rattle.cpp, Rattle.hpp, RigidBody.cpp, RigidBody.hpp, Roll.cpp,
-+
+        Roll.hpp, Shake.cpp, Shake.hpp, Vector3d.cpp, Vector3d.hpp: 1.
-+
+        adding some useful math classes(Mat3x3d, Vector3d, Quaternion,
-+
+        Euler3)  these classes use anonymous union and struct to support
-+
+        double[3], double[3][3] and double[4] 2. adding roll constraint
-+
+        algorithm
-+
-+
+-06-08 11:49  gezelter
-+
-+
+        * libmdtools/: NPT.cpp, NPTf.cpp, StuntDouble.cpp, Thermo.cpp:
-+
+        Fixed a bug in NPTf (vScale was declared in the cpp file in
-+
+        addition to the declaration in Integrator.hpp file)
-+
-+
+-06-07 09:26  gezelter
-+
-+
+        * libBASS/Globals.cpp, libmdtools/AtomVisitor.cpp,
-+
+        libmdtools/CallbackFunctor.hpp, libmdtools/ConstraintAlgorithm.hpp,
-+
+        libmdtools/ConstraintIterator.hpp,
-+
+        libmdtools/ConstraintManager.hpp, libmdtools/ConstraintPair.hpp,
-+
+        libmdtools/DirectionalAtom.cpp, libmdtools/DumpReader.cpp,
-+
+        libmdtools/DumpWriter.cpp, libmdtools/MatVec3.c,
-+
+        libmdtools/MatVec3.h, libmdtools/StreamTokenizer.hpp,
-+
+        libmdtools/ZConsReader.cpp: Fixes from gcc -Wall
-+
-+
+-06-07 09:09  chrisfen
-+
-+
+        * libmdtools/Thermo.cpp: Dan cleaned up the pressure calculation a
-+
+        bit...  Got rid of some unnecessary lines of code in Thermo.cpp
-+
-+
+-06-04 16:00  gezelter
-+
-+
+        * libmdtools/: ConstraintIterator.hpp, OOPSEMinimizer.cpp,
-+
+        StuntDouble.cpp: small bugfixes
-+
-+
+-06-04 15:29  tim
-+
-+
+        * libmdtools/Integrator.hpp: [no log message]
-+
-+
+-06-04 14:30  tim
-+
-+
+        * ChangeLog, libmdtools/CallbackFunctor.cpp,
-+
+        libmdtools/CallbackFunctor.hpp, libmdtools/ConstraintAlgorithm.cpp,
-+
+        libmdtools/ConstraintAlgorithm.hpp, libmdtools/Integrator.hpp,
-+
+        libmdtools/OOPSEMinimizer.cpp, libmdtools/Rattle.hpp,
-+
+        libmdtools/Shake.hpp, libmdtools/ShakeMin.cpp,
-+
+        libmdtools/ShakeMin.hpp: constraint algorithm for minimization is
-+
+        working
-+
-+
+-06-04 11:23  gezelter
-+
-+
+        * forceFields/charmm27.vdw: Moved to SHAPES
-+
-+
+-06-04 11:23  gezelter
-+
-+
+        * forceFields/: LJ.vdw, amber99.vdw, gaff.vdw, oplsaal.vdw: [no log
-+
+        message]
-+
-+
+-06-04 09:59  gezelter
-+
-+
+        * libmdtools/: notifyCutoffs.F90, status_module.F90, wrappers.F90:
-+
+        More work on Fortran side of error handler
-+
-+
+-06-04 09:59  gezelter
-+
-+
+        * configure, ac-tools/aclocal.m4: fixed a typo in autoconf script
-+
-+
+-06-04 09:35  gezelter
-+
-+
+        * libmdtools/: Makefile.in, fInfo.c, status_module.F90: Unifying
-+
+        the error handlers
-+
-+
+-06-04 09:17  gezelter
-+
-+
+        * libBASS/: MemberStamp.cpp, MemberStamp.hpp: Not used anymore
-+
-+
+-06-04 09:11  gezelter
-+
-+
+        * libBASS/: config.h.in, fError.c: forgot to add these
-+
-+
+-06-03 22:15  tim
-+
-+
+        * ChangeLog, libBASS/MoleculeStamp.cpp, libBASS/MoleculeStamp.hpp,
-+
+        libmdtools/CallbackFunctor.cpp, libmdtools/ConstraintAlgorithm.cpp,
-+
+        libmdtools/ConstraintManager.cpp, libmdtools/GenericData.cpp,
-+
+        libmdtools/GenericData.hpp, libmdtools/Integrator.cpp,
-+
+        libmdtools/Integrator.hpp, libmdtools/Make.dep,
-+
+        libmdtools/Makefile.in, libmdtools/Molecule.cpp,
-+
+        libmdtools/Molecule.hpp, libmdtools/NPT.cpp, libmdtools/NVT.cpp,
-+
+        libmdtools/OOPSEMinimizer.cpp, libmdtools/OOPSEMinimizer.hpp,
-+
+        libmdtools/RigidBody.cpp, libmdtools/RigidBody.hpp,
-+
+        libmdtools/SimInfo.cpp, libmdtools/SimInfo.hpp,
-+
+        libmdtools/SimSetup.cpp, libmdtools/StuntDouble.cpp,
-+
+        libmdtools/StuntDouble.hpp, utils/Vector3.hpp: new rattle algorithm
-+
+        is working
-+
-+
+-06-03 21:38  gezelter
-+
-+
+        * configure, ac-tools/aclocal.m4, ac-tools/configure.in,
-+
+        libBASS/Makefile.in, libBASS/mpiBASS.h, libBASS/simError.c,
-+
+        libBASS/simError.h, libmdtools/Makefile.in, libmdtools/config.h.in,
-+
+        libmdtools/notifyCutoffs.F90, src/Makefile.in: Config changes for
-+
+        fortran access to SimError
-+
-+
+-06-03 16:51  tim
-+
-+
+        * libmdtools/: CallbackFunctor.cpp, CallbackFunctor.hpp,
-+
+        ConstraintAlgorithm.cpp, ConstraintAlgorithm.hpp,
-+
+        ConstraintElement.cpp, ConstraintElement.hpp,
-+
+        ConstraintIterator.hpp, ConstraintManager.cpp,
-+
+        ConstraintManager.hpp, ConstraintPair.hpp, Rattle.cpp, Rattle.hpp,
-+
+        Shake.cpp, Shake.hpp, ShakeMin.cpp, ShakeMin.hpp, TypeInfo.hpp: new
-+
+        implementation of constraint
-+
-+
+-06-03 16:06  tim
-+
-+
+        * libmdtools/DumpWriter.cpp: fixed a bug which only writes out the
-+
+        first atom of a molecule
-+
-+
+-06-03 15:02  gezelter
-+
-+
+        * libmdtools/SimSetup.cpp: Fixed groupOffset bug
-+
-+
+-06-03 15:02  gezelter
-+
-+
+        * ac-tools/: aclocal.m4, configure.in: Working on MPI scripting for
-+
+        autoconf
-+
-+
+-06-02 13:28  gezelter
-+
-+
+        * samples/argon/Makefile: Shouldn't have been in CVS
-+
-+
+-06-02 13:28  gezelter
-+
-+
+        * samples/argon/Makefile: Why is this in CVS?
-+
-+
+-06-02 13:27  gezelter
-+
-+
+        * libmdtools/: DUFF.cpp, EAM_FF.cpp, LJFF.cpp, Make.dep,
-+
+        Makefile.in, WATER.cpp: formatting error messages, dependency fixes
-+
-+
+-06-02 13:27  gezelter
-+
-+
+        * libBASS/simError.h: starting fortran-usable version of simError
-+
-+
+-06-02 09:56  chrisfen
-+
-+
+        * samples/argon/Makefile: Probably shouldn't be in CVS
-+
-+
+-06-02 09:56  chrisfen
-+
-+
+        * libmdtools/: Integrator.cpp, NVT.cpp, ReadWrite.hpp,
-+
+        Restraints.cpp, SimInfo.cpp, StatWriter.cpp: Formatting Changes,
-+
+        removed writeRaw
-+
-+
+-06-02 09:56  chrisfen
-+
-+
+        * libBASS/simError.c: Formatting Changes
-+
-+
+-06-02 09:21  gezelter
-+
-+
+        * libBASS/simError.c, libBASS/simError.h, libmdtools/SimInfo.cpp:
-+
+        severity levels in simError
-+
-+
+-06-01 16:45  gezelter
-+
-+
+        * libmdtools/: Exclude.cpp, SimInfo.cpp, calc_LJ_FF.F90,
-+
+        do_Forces.F90, mpiSimulation.cpp, neighborLists.F90,
-+
+        simulation_module.F90: Bug fix (fixes of skipList and neighbor list
-+
+        under MPI)
-+
-+
+-06-01 16:44  gezelter
-+
-+
+        * libBASS/MoleculeStamp.cpp: Bug fix (memory leak)
-+
-+
+-06-01 13:43  gezelter
-+
-+
+        * samples/argon/argon.bass: Testing
-+
-+
+-06-01 13:42  gezelter
-+
-+
+        * libmdtools/: SimInfo.cpp, SimInfo.hpp, SimSetup.cpp,
-+
+        SimSetup.hpp, do_Forces.F90, fortranWrapDefines.hpp,
-+
+        mpiSimulation.cpp, mpiSimulation_module.F90, simulation_module.F90:
-+
+        Cutoff Groups for MPI
-+
-+
+-06-01 13:07  chrisfen
-+
-+
+        * libmdtools/: ForceFields.cpp, StatWriter.cpp: Fixed bug in
-+
+        useLiquidThermInt routine in ForceFields.cpp
-+
-+
+-06-01 12:15  chrisfen
-+
-+
+        * libmdtools/: ForceFields.cpp, Integrator.cpp, SimInfo.cpp,
-+
+        SimInfo.hpp, SimSetup.cpp, StatWriter.cpp: Implemented a separate
-+
+        solid and liquid thermodynamic integration routines
-+
-+
+-06-01 10:57  tim
-+
-+
+        * libmdtools/: CutoffGroup.hpp, SimSetup.cpp: cutoff group in
-+
+        progress
-+
-+
+-06-01 09:27  chrisfen
-+
-+
+        * libBASS/: Globals.cpp, Globals.hpp: Added useLiquidThermInt
-+
+        keyword and changed useThermInt to useSolidThermInt
-+
-+
+-06-01 09:21  chrisfen
-+
-+
+        * libBASS/: Globals.cpp, Globals.hpp: Paving the way for separate
-+
+        solid and liquid thermodynamic integration routines
-+
-+
+-05-28 10:21  gezelter
-+
-+
+        * libmdtools/do_Forces.F90: bugfix starting
-+
-+
+-05-27 15:06  chrisfen
-+
-+
+        * libmdtools/: Integrator.cpp, StatWriter.cpp: Fixed a bug in
-+
+        Integrator.cpp where it called writeRaw() when useThermInt =
-+
+        false...
-+
-+
+-05-27 14:51  tim
-+
-+
+        * ChangeLog, libmdtools/do_Forces.F90,
-+
+        libmdtools/simulation_module.F90: Bug fix for SkipList
-+
-+
+-05-27 14:26  gezelter
-+
-+
+        * libmdtools/SimSetup.cpp: bugfix in simsetup?
-+
-+
+-05-27 13:59  gezelter
-+
-+
+        * libmdtools/: DumpReader.cpp, DumpWriter.cpp,
-+
+        InitializeFromFile.cpp, SimInfo.cpp, SimSetup.cpp, SimSetup.hpp,
-+
+        ZConsWriter.cpp, ZConstraint.cpp, fortranWrapDefines.hpp,
-+
+        mdProfile.cpp, mpiSimulation.cpp, mpiSimulation.hpp,
-+
+        mpiSimulation_module.F90, randomSPRNG.cpp, simulation_module.F90:
-+
+        Cutoff group changes under MPI
-+
-+
+-05-27 11:20  gezelter
-+
-+
+        * configure, ac-tools/aclocal.m4, ac-tools/configure.in: Fixes for
-+
+        xlc++
-+
-+
+-05-27 10:31  tim
-+
-+
+        * libmdtools/SimInfo.cpp: groupList new bases on global index of
-+
+        atoms
-+
-+
+-05-27 10:21  gezelter
-+
-+
+        * src/: oopse.cpp, oose.cpp: Modified the nifty banner
-+
-+
+-05-27 10:21  gezelter
-+
-+
+        * libmdtools/: Make.dep, do_Forces.F90, simulation_module.F90:
-+
+        Fixed off-by-one error in groupStartRow and groupStartCol
-+
-+
+-05-26 19:48  tim
-+
-+
+        * ChangeLog, libmdtools/DumpReader.cpp, libmdtools/DumpWriter.cpp,
-+
+        libmdtools/InitializeFromFile.cpp, libmdtools/Integrator.hpp,
-+
+        libmdtools/SimInfo.cpp, libmdtools/SimSetup.cpp,
-+
+        libmdtools/ZConsWriter.cpp, libmdtools/calc_LJ_FF.F90,
-+
+        libmdtools/calc_charge_charge.F90,
-+
+        libmdtools/calc_dipole_dipole.F90, libmdtools/calc_eam.F90,
-+
+        libmdtools/calc_gb.F90, libmdtools/calc_reaction_field.F90,
-+
+        libmdtools/calc_sticky_pair.F90, libmdtools/do_Forces.F90,
-+
+        libmdtools/force_globals.F90, libmdtools/mdProfile.cpp,
-+
+        libmdtools/mpiComponentPlan.h, libmdtools/mpiSimulation.cpp,
-+
+        libmdtools/mpiSimulation.hpp, libmdtools/mpiSimulation_module.F90,
-+
+        libmdtools/neighborLists.F90, libmdtools/randomSPRNG.cpp,
-+
+        libmdtools/simulation_module.F90: in the progress of fixing MPI
-+
+        version of cutoff group
-+
-+
+-05-26 11:41  gezelter
-+
-+
+        * libmdtools/do_Forces.F90: Compacted all of the 8 copies of the
-+
+        force loop into one.
-+
-+
+-05-24 17:24  gezelter
-+
-+
+        * libmdtools/: calc_eam.F90, calc_gb.F90: pressure tensor fixes
-+
-+
+-05-24 16:23  chrisfen
-+
-+
+        * libmdtools/Restraints.cpp: Removed unnecessary variables and
-+
+        changed error messages in Restraints.cpp
-+
-+
+-05-24 16:03  gezelter
-+
-+
+        * libmdtools/: Thermo.cpp, calc_LJ_FF.F90, calc_charge_charge.F90,
-+
+        calc_dipole_dipole.F90, calc_eam.F90, calc_gb.F90,
-+
+        calc_reaction_field.F90, calc_sticky_pair.F90, do_Forces.F90: Fixes
-+
+        for stress / pressure tensor by cutoff group
-+
-+
+-05-22 15:55  chrisfen
-+
-+
+        * libmdtools/Restraints.cpp: Fixed an error in Restraints.cpp...
-+
+        Too many arguements in a function call.
-+
-+
+-05-22 13:17  chrisfen
-+
-+
+        * libBASS/: Globals.cpp, Globals.hpp: Added Bass keyword
-+
+        useThermInt.
-+
-+
+-05-22 13:16  chrisfen
-+
-+
+        * libmdtools/: Atom.hpp, DirectionalAtom.cpp, DirectionalAtom.hpp,
-+
+        ForceFields.cpp, ForceFields.hpp, Integrator.cpp, Integrator.hpp,
-+
+        Restraints.cpp, Restraints.hpp, RigidBody.cpp, RigidBody.hpp,
-+
+        SimInfo.cpp, SimInfo.hpp, SimSetup.cpp, StatWriter.cpp,
-+
+        StuntDouble.cpp, StuntDouble.hpp: Fixed Thermodynamic integration
-+
+        code.
-+
-+
+-05-21 10:58  gezelter
-+
-+
+        * libmdtools/: do_Forces.F90, simulation_module.F90: Major changes
-+
+        to skipThisPair for efficiency
-+
-+
+-05-21 09:22  gezelter
-+
-+
+        * configure, ac-tools/configure.in, forceFields/LJ.vdw,
-+
+        forceFields/amber99.vdw, forceFields/charmm27.vdw,
-+
+        forceFields/gaff.vdw, forceFields/oplsaal.vdw,
-+
+        samples/argon/Makefile: Changes for SHAPES potential
-+
-+
+-05-20 15:27  chrisfen
-+
-+
+        * libBASS/: Globals.cpp, Globals.hpp: Hopefully this commit
-+
+        included the bass keywords
-+
-+
+-05-20 15:24  chrisfen
-+
-+
+        * libmdtools/: ForceFields.cpp, ForceFields.hpp, Integrator.cpp,
-+
+        Integrator.hpp, Makefile.in, ReadWrite.hpp, Restraints.cpp,
-+
+        Restraints.hpp, SimInfo.hpp, SimSetup.cpp, StatWriter.cpp: Several
-+
+        additions... Restraints.cpp and .hpp were included for restraining
-+
+        particles in thermodynamic integration.  By including these,
-+
+        changes were made in Integrator, SimInfo, ForceFeilds, SimSetup,
-+
+        StatWriter, and possibly some other files.  Two bass keywords were
-+
+        also added for performing thermodynamic integration: a lambda value
-+
+        one and a k power one.
-+
-+
+-05-13 16:08  gezelter
-+
-+
+        * libmdtools/: Integrator.cpp, do_Forces.F90: fixes for skip list
-+
-+
+-05-12 17:01  tim
-+
-+
+        * samples/: argon/Makefile, argon/argonEM.bass,
-+
+        argon/init_argon.eor, minimizer/water/Makefile,
-+
+        minimizer/water/Makefile.in, minimizer/water/WATER.frc,
-+
+        minimizer/water/init_ssd.eor, minimizer/water/ssdEM.bass,
-+
+        minimizer/water/tip4p_two.bass, minimizer/water/tip4p_two.init,
-+
+        minimizer/water/water.mdl: add minimizer sample
-+
-+
+-05-12 16:54  gezelter
-+
-+
+        * libmdtools/: Utility.cpp, Utility.hpp: fixes for MacOS X
-+
+        compilation
-+
-+
+-05-12 15:54  gezelter
-+
-+
+        * libmdtools/: RigidBody.cpp, RigidBody.hpp, SimSetup.cpp: Fixes
-+
+        for compilation under Mac OS X with IBM's xl compilers
-+
-+
+-05-12 15:14  gezelter
-+
-+
+        * src/: oopse.cpp, oose.cpp: Added a nifty neato banner
-+
-+
+-05-12 15:14  gezelter
-+
-+
+        * libmdtools/LJFF.cpp: Removed an extraneous write
-+
-+
+-05-12 15:13  gezelter
-+
-+
+        * libBASS/simError.h: Starting to change the error model
-+
-+
+-05-12 14:45  gezelter
-+
-+
+        * utils/Dump2XYZ.cpp: const char* fix
-+
-+
+-05-12 14:44  gezelter
-+
-+
+        * libmdtools/do_Forces.F90, libmdtools/notifyCutoffs.F90,
-+
+        src/oopse.cpp, src/oose.cpp: MPI fixes and removal of extraneous
-+
+        write statements
-+
-+
+-05-12 11:38  tim
-+
-+
+        * libmdtools/: Atom.cpp, Atom.hpp, DirectionalAtom.cpp,
-+
+        ForceFields.cpp, Molecule.cpp, Molecule.hpp, SimInfo.cpp,
-+
+        SimSetup.cpp, SimState.cpp, SimState.hpp: get rid of rc and
-+
+        massratio from simState, creat cutoff group forevery atom which
-+
+        does not belong to cutoff group defined at mdl file
-+
-+
+-05-12 10:58  gezelter
-+
-+
+        * libmdtools/: CutoffGroup.hpp, do_Forces.F90: efficiency fixes in
-+
+        CutoffGroup
-+
-+
+-05-12 10:35  gezelter
-+
-+
+        * samples/water/water.mdl: Added the cutoff Groups to the default
-+
+        water.mdl file
-+
-+
+-05-12 10:02  tim
-+
-+
+        * ChangeLog, libmdtools/CutoffGroup.hpp, libmdtools/SimInfo.cpp:
-+
+        fixed a bug in CutoffGroup::getCOM()
-+
+-05-12 09:29  gezelter
+        * libmdtools/SimInfo.cpp, libmdtools/SimSetup.cpp,
+-03-25 09:29  mmeineke
-<
+        * libBASS/obj/dummy, libmdtools/obj/dummy, libmdtools/MPIobj/dummy,
->
+        * libBASS/obj/dummy, libmdtools/MPIobj/dummy, libmdtools/obj/dummy,
+        src/MPIobj/dummy, src/obj/dummy: [no log message]
+-03-25 09:29  mmeineke

Diff Legend

-–
+Removed lines
-+
+Added lines
-<
+Changed lines
->
+Changed lines

Comparing trunk/OOPSE/ChangeLog (file contents): Revision 1164 by tim, Wed May 12 15:02:03 2004 UTC vs. Revision 1332 by gezelter, Fri Jul 16 16:44:45 2004 UTC

Diff Legend

Comparing trunk/OOPSE/ChangeLog (file contents):
Revision 1164 by tim, Wed May 12 15:02:03 2004 UTC vs.
Revision 1332 by gezelter, Fri Jul 16 16:44:45 2004 UTC