--- trunk/OOPSE/ChangeLog 2004/04/19 03:52:27 1118 +++ trunk/OOPSE/ChangeLog 2004/04/24 04:31:36 1132 @@ -1,3 +1,88 @@ +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, + libmdtools/OtherVisitor.cpp, libmdtools/OtherVisitor.hpp, + libmdtools/RigidBody.cpp, utils/Make.dep, utils/Makefile.in: fixed + a bug in CompositeVisitor which cause the double counting problem + +2004-04-19 12:44 tim + + * libmdtools/AtomVisitor.cpp, libmdtools/AtomVisitor.hpp, + libmdtools/BaseVisitor.hpp, libmdtools/CompositeVisitor.cpp, + libmdtools/DumpReader.cpp, libmdtools/Make.dep, + libmdtools/OtherVisitor.cpp, libmdtools/RigidBodyVisitor.cpp, + libmdtools/ZconsVisitor.cpp, utils/Dump2XYZ.cpp, utils/Makefile.in: + Dump2XYZ is almost working except atoms in rigidbody are double + counted + +2004-04-18 22:52 tim + + * ChangeLog, libmdtools/Atom.cpp, libmdtools/Atom.hpp, + libmdtools/AtomVisitor.cpp, libmdtools/AtomVisitor.hpp, + libmdtools/BaseVisitor.hpp, libmdtools/CompositeVisitor.cpp, + libmdtools/CompositeVisitor.hpp, libmdtools/DumpReader.cpp, + libmdtools/GenericData.cpp, libmdtools/GenericData.hpp, + libmdtools/Integrator.cpp, libmdtools/Makefile.in, + libmdtools/MatVec3.h, libmdtools/OtherVisitor.cpp, + libmdtools/OtherVisitor.hpp, libmdtools/ReadWrite.hpp, + libmdtools/RigidBody.cpp, libmdtools/RigidBody.hpp, + libmdtools/RigidBodyVisitor.cpp, libmdtools/RigidBodyVisitor.hpp, + libmdtools/SimInfo.cpp, libmdtools/SimInfo.hpp, + libmdtools/StuntDouble.cpp, libmdtools/StuntDouble.hpp, + libmdtools/Thermo.cpp, libmdtools/ZConsReader.cpp, + libmdtools/ZConsReader.hpp, libmdtools/ZconsVisitor.cpp, + libmdtools/ZconsVisitor.hpp, utils/Dump2XYZ.cpp, + utils/Dump2XYZ.ggo, utils/Dump2XYZCmd.c, utils/Dump2XYZCmd.h: new + implement of quickLate using visitor and composite pattern + 2004-04-15 17:15 tim * libmdtools/SimSetup.cpp, utils/zsub.cpp: fix a bug in setting @@ -2966,8 +3051,8 @@ libmdtools/mpiSimulation.hpp, libmdtools/mpiSimulation_module.F90, libmdtools/neighborLists.F90, libmdtools/randomSPRNG.cpp, libmdtools/randomSPRNG.hpp, libmdtools/simulation_module.F90, - libmdtools/vector_class.F90, libmdtools/wrappers.F90: New OOPSE - Tree + libmdtools/vector_class.F90, libmdtools/wrappers.F90: Initial + revision 2003-03-21 12:42 mmeineke @@ -3024,6 +3109,6 @@ libmdtools/mpiSimulation.hpp, libmdtools/mpiSimulation_module.F90, libmdtools/neighborLists.F90, libmdtools/randomSPRNG.cpp, libmdtools/randomSPRNG.hpp, libmdtools/simulation_module.F90, - libmdtools/vector_class.F90, libmdtools/wrappers.F90: Initial - revision + libmdtools/vector_class.F90, libmdtools/wrappers.F90: New OOPSE + Tree