--- trunk/OOPSE/ChangeLog 2004/04/29 16:03:38 1143 +++ trunk/OOPSE/ChangeLog 2004/05/11 20:33:41 1157 @@ -1,3 +1,56 @@ +2004-05-11 11:00 gezelter + + * libmdtools/: Make.dep, SimInfo.cpp, SimInfo.hpp, SimSetup.cpp, + fortranWrapDefines.hpp, notifyCutoffs.F90: Fixes to libmdtools to + use the simplified cutoff stuff in the BASS library + +2004-05-10 23:21 gezelter + + * libBASS/: BASS_interface.cpp, BASS_interface.h, BASSyacc.y, + CutoffGroupStamp.cpp, CutoffGroupStamp.hpp, Globals.cpp, + Globals.hpp, MakeStamps.cpp, MakeStamps.hpp, Makefile.in, + MoleculeStamp.cpp, MoleculeStamp.hpp, interface.c, make_nodes.c, + make_nodes.h, mpiBASS.c, mpiBASS.h, node_list.h, parse_interface.h, + parse_tree.c: BASS changes for adding CutoffGroups to molecules. + Also restructured the plethora of cutoff radii into one + cutoffRadius and one switchingRadius. Also removed the + useMolecularCutoffs keyword + +2004-05-10 15:28 tim + + * ChangeLog, libmdtools/DumpWriter.cpp, src/Makefile.in: optimize + DumpWriter + +2004-05-07 16:36 gezelter + + * libmdtools/: fSwitchingFunction.h, switch_module.F90: New module + for fortran group-based switching function + +2004-05-07 16:35 gezelter + + * libmdtools/: Atom.hpp, ForceFields.cpp, Integrator.cpp, + Makefile.in, SimInfo.cpp, SimState.cpp, SimState.hpp, + calc_LJ_FF.F90, calc_charge_charge.F90, calc_dipole_dipole.F90, + calc_eam.F90, calc_gb.F90, calc_sticky_pair.F90, do_Forces.F90, + force_globals.F90, fortranWrapDefines.hpp, mpiComponentPlan.h, + mpiSimulation_module.F90, neighborLists.F90, notifyCutoffs.F90, + simulation_module.F90: Many changes to get group-based cutoffs to + work + +2004-05-01 13:52 tim + + * ChangeLog, libmdtools/ForceFields.cpp, libmdtools/Integrator.cpp, + libmdtools/OOPSEMinimizer.cpp, libmdtools/SimInfo.cpp, + libmdtools/SimInfo.hpp, libmdtools/calc_charge_charge.F90, + libmdtools/do_Forces.F90, libmdtools/fSimulation.h, + libmdtools/fortranWrapDefines.hpp, + libmdtools/simulation_module.F90: C++ pass groupList to fortran + +2004-04-29 11:03 tim + + * ChangeLog, libmdtools/calc_charge_charge.F90: fixed two bugs in + calc_charge_charge when using molecular cutoff + 2004-04-28 21:11 tim * libmdtools/: ForceFields.cpp, fortranWrapDefines.hpp: fix an @@ -3107,8 +3160,8 @@ 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: Initial - revision + libmdtools/vector_class.F90, libmdtools/wrappers.F90: New OOPSE + Tree 2003-03-21 12:42 mmeineke @@ -3165,6 +3218,6 @@ 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: New OOPSE - Tree + libmdtools/vector_class.F90, libmdtools/wrappers.F90: Initial + revision