--- trunk/OOPSE/ChangeLog 2004/04/20 05:39:38 1126 +++ trunk/OOPSE/ChangeLog 2004/04/29 16:03:38 1143 @@ -1,3 +1,107 @@ +2004-04-28 21:11 tim + + * libmdtools/: ForceFields.cpp, fortranWrapDefines.hpp: fix an + unmatched c/fortran interface + +2004-04-28 18:09 tim + + * ChangeLog, libmdtools/Integrator.hpp, libmdtools/ZConstraint.cpp: + keep the previous position of cantilever in SMD + +2004-04-28 17:34 tim + + * ChangeLog, libmdtools/Molecule.cpp, libmdtools/Molecule.hpp, + libmdtools/OtherVisitor.cpp, libmdtools/ZconsVisitor.cpp: fix a bug + in Molecule.cpp which initialize massRatio before creat the array. + fix two bugs in ZconsVisitor + +2004-04-28 17:06 gezelter + + * libmdtools/: MatVec3.h, SimInfo.cpp, SimInfo.hpp, SimSetup.cpp: + Adding molecular cutoffs + +2004-04-28 16:39 gezelter + + * libmdtools/: calc_charge_charge.F90, do_Forces.F90, + fSimulation.h, force_globals.F90, simulation_module.F90: work on + molecular cutoffs + +2004-04-28 16:39 gezelter + + * libBASS/: Globals.cpp, Globals.hpp: useMolecularCutoffs added to + Globals + +2004-04-27 11:26 tim + + * libmdtools/: Atom.cpp, Atom.hpp, DirectionalAtom.cpp, + ForceFields.cpp, Molecule.cpp, SimState.cpp, SimState.hpp, + fSimulation.h, fortranWrapDefines.hpp: add center of mass of the + molecule and massRation into atom class + +2004-04-26 16:16 mmeineke + + * libBASS/Globals.cpp: modified the defaults for the system init + time and system init state. + +2004-04-26 09:29 gezelter + + * libmdtools/: Thermo.cpp, calc_charge_charge.F90: Fixed a bug in + calc_charge_charge.F90 + +2004-04-23 23:31 tim + + * ChangeLog, libmdtools/AtomVisitor.cpp, + libmdtools/calc_charge_charge.F90, libmdtools/do_Forces.F90: add + reaction field correction to charge-charge interaction + +2004-04-22 16:33 tim + + * libmdtools/: InitializeFromFile.cpp, SimInfo.cpp, SimInfo.hpp, + Thermo.cpp, calc_charge_charge.F90, do_Forces.F90: change the + calculation of pressure tensor + +2004-04-22 09:55 tim + + * libmdtools/: DumpReader.cpp, InitializeFromFile.cpp: fixed + another bug in InitFromFile. MPI verion of OOPSE is working again + +2004-04-21 22:29 tim + + * libmdtools/: AtomVisitor.cpp, DumpReader.cpp, DumpWriter.cpp, + InitializeFromFile.cpp, NPT.cpp, NVT.cpp, OtherVisitor.cpp, + SimSetup.cpp, calc_charge_charge.F90, mpiSimulation.cpp: fixed two + bugs in MPI version of InitfromFile and one unmatch MPI command in + DumpWriter + +2004-04-21 00:32 tim + + * libmdtools/Functor.hpp, libmdtools/LinearCons.cpp, + libmdtools/LinearCons.hpp, utils/CmdlineZsub.c, + utils/CmdlineZsub.h, utils/zsub.cpp, utils/zsub.ggo: remove some + useless files + +2004-04-20 11:56 tim + + * libmdtools/: Integrator.cpp, NVT.cpp, OtherVisitor.cpp, + SimInfo.cpp, Thermo.cpp, Thermo.hpp: fixed getCOMVel and + velocitize at thermo + +2004-04-20 00:39 tim + + * ChangeLog, libmdtools/Atom.cpp, libmdtools/Atom.hpp, + libmdtools/AtomVisitor.cpp, libmdtools/AtomVisitor.hpp, + libmdtools/CompositeVisitor.cpp, libmdtools/CompositeVisitor.hpp, + libmdtools/DirectionalAtom.hpp, libmdtools/GenericData.hpp, + libmdtools/OtherVisitor.cpp, libmdtools/OtherVisitor.hpp, + libmdtools/RigidBodyVisitor.cpp, libmdtools/RigidBodyVisitor.hpp, + utils/Dump2XYZ.cpp, utils/Dump2XYZ.ggo, utils/Dump2XYZCmd.c, + utils/Dump2XYZCmd.h: DUMP2XYZ 0.99 version + +2004-04-19 17:13 gezelter + + * libmdtools/: Atom.cpp, Integrator.cpp, NVT.cpp, SimInfo.cpp, + Thermo.cpp: Fixed a charge bug + 2004-04-19 15:54 tim * libmdtools/CompositeVisitor.cpp, libmdtools/CompositeVisitor.hpp,