| 1 |
+ |
2004-04-22 16:33 tim |
| 2 |
+ |
|
| 3 |
+ |
* libmdtools/: InitializeFromFile.cpp, SimInfo.cpp, SimInfo.hpp, |
| 4 |
+ |
Thermo.cpp, calc_charge_charge.F90, do_Forces.F90: change the |
| 5 |
+ |
calculation of pressure tensor |
| 6 |
+ |
|
| 7 |
+ |
2004-04-22 09:55 tim |
| 8 |
+ |
|
| 9 |
+ |
* libmdtools/: DumpReader.cpp, InitializeFromFile.cpp: fixed |
| 10 |
+ |
another bug in InitFromFile. MPI verion of OOPSE is working again |
| 11 |
+ |
|
| 12 |
+ |
2004-04-21 22:29 tim |
| 13 |
+ |
|
| 14 |
+ |
* libmdtools/: AtomVisitor.cpp, DumpReader.cpp, DumpWriter.cpp, |
| 15 |
+ |
InitializeFromFile.cpp, NPT.cpp, NVT.cpp, OtherVisitor.cpp, |
| 16 |
+ |
SimSetup.cpp, calc_charge_charge.F90, mpiSimulation.cpp: fixed two |
| 17 |
+ |
bugs in MPI version of InitfromFile and one unmatch MPI command in |
| 18 |
+ |
DumpWriter |
| 19 |
+ |
|
| 20 |
+ |
2004-04-21 00:32 tim |
| 21 |
+ |
|
| 22 |
+ |
* libmdtools/Functor.hpp, libmdtools/LinearCons.cpp, |
| 23 |
+ |
libmdtools/LinearCons.hpp, utils/CmdlineZsub.c, |
| 24 |
+ |
utils/CmdlineZsub.h, utils/zsub.cpp, utils/zsub.ggo: remove some |
| 25 |
+ |
useless files |
| 26 |
+ |
|
| 27 |
+ |
2004-04-20 11:56 tim |
| 28 |
+ |
|
| 29 |
+ |
* libmdtools/: Integrator.cpp, NVT.cpp, OtherVisitor.cpp, |
| 30 |
+ |
SimInfo.cpp, Thermo.cpp, Thermo.hpp: fixed getCOMVel and |
| 31 |
+ |
velocitize at thermo |
| 32 |
+ |
|
| 33 |
+ |
2004-04-20 00:39 tim |
| 34 |
+ |
|
| 35 |
+ |
* ChangeLog, libmdtools/Atom.cpp, libmdtools/Atom.hpp, |
| 36 |
+ |
libmdtools/AtomVisitor.cpp, libmdtools/AtomVisitor.hpp, |
| 37 |
+ |
libmdtools/CompositeVisitor.cpp, libmdtools/CompositeVisitor.hpp, |
| 38 |
+ |
libmdtools/DirectionalAtom.hpp, libmdtools/GenericData.hpp, |
| 39 |
+ |
libmdtools/OtherVisitor.cpp, libmdtools/OtherVisitor.hpp, |
| 40 |
+ |
libmdtools/RigidBodyVisitor.cpp, libmdtools/RigidBodyVisitor.hpp, |
| 41 |
+ |
utils/Dump2XYZ.cpp, utils/Dump2XYZ.ggo, utils/Dump2XYZCmd.c, |
| 42 |
+ |
utils/Dump2XYZCmd.h: DUMP2XYZ 0.99 version |
| 43 |
+ |
|
| 44 |
+ |
2004-04-19 17:13 gezelter |
| 45 |
+ |
|
| 46 |
+ |
* libmdtools/: Atom.cpp, Integrator.cpp, NVT.cpp, SimInfo.cpp, |
| 47 |
+ |
Thermo.cpp: Fixed a charge bug |
| 48 |
+ |
|
| 49 |
+ |
2004-04-19 15:54 tim |
| 50 |
+ |
|
| 51 |
+ |
* libmdtools/CompositeVisitor.cpp, libmdtools/CompositeVisitor.hpp, |
| 52 |
+ |
libmdtools/OtherVisitor.cpp, libmdtools/OtherVisitor.hpp, |
| 53 |
+ |
libmdtools/RigidBody.cpp, utils/Make.dep, utils/Makefile.in: fixed |
| 54 |
+ |
a bug in CompositeVisitor which cause the double counting problem |
| 55 |
+ |
|
| 56 |
+ |
2004-04-19 12:44 tim |
| 57 |
+ |
|
| 58 |
+ |
* libmdtools/AtomVisitor.cpp, libmdtools/AtomVisitor.hpp, |
| 59 |
+ |
libmdtools/BaseVisitor.hpp, libmdtools/CompositeVisitor.cpp, |
| 60 |
+ |
libmdtools/DumpReader.cpp, libmdtools/Make.dep, |
| 61 |
+ |
libmdtools/OtherVisitor.cpp, libmdtools/RigidBodyVisitor.cpp, |
| 62 |
+ |
libmdtools/ZconsVisitor.cpp, utils/Dump2XYZ.cpp, utils/Makefile.in: |
| 63 |
+ |
Dump2XYZ is almost working except atoms in rigidbody are double |
| 64 |
+ |
counted |
| 65 |
+ |
|
| 66 |
+ |
2004-04-18 22:52 tim |
| 67 |
+ |
|
| 68 |
+ |
* ChangeLog, libmdtools/Atom.cpp, libmdtools/Atom.hpp, |
| 69 |
+ |
libmdtools/AtomVisitor.cpp, libmdtools/AtomVisitor.hpp, |
| 70 |
+ |
libmdtools/BaseVisitor.hpp, libmdtools/CompositeVisitor.cpp, |
| 71 |
+ |
libmdtools/CompositeVisitor.hpp, libmdtools/DumpReader.cpp, |
| 72 |
+ |
libmdtools/GenericData.cpp, libmdtools/GenericData.hpp, |
| 73 |
+ |
libmdtools/Integrator.cpp, libmdtools/Makefile.in, |
| 74 |
+ |
libmdtools/MatVec3.h, libmdtools/OtherVisitor.cpp, |
| 75 |
+ |
libmdtools/OtherVisitor.hpp, libmdtools/ReadWrite.hpp, |
| 76 |
+ |
libmdtools/RigidBody.cpp, libmdtools/RigidBody.hpp, |
| 77 |
+ |
libmdtools/RigidBodyVisitor.cpp, libmdtools/RigidBodyVisitor.hpp, |
| 78 |
+ |
libmdtools/SimInfo.cpp, libmdtools/SimInfo.hpp, |
| 79 |
+ |
libmdtools/StuntDouble.cpp, libmdtools/StuntDouble.hpp, |
| 80 |
+ |
libmdtools/Thermo.cpp, libmdtools/ZConsReader.cpp, |
| 81 |
+ |
libmdtools/ZConsReader.hpp, libmdtools/ZconsVisitor.cpp, |
| 82 |
+ |
libmdtools/ZconsVisitor.hpp, utils/Dump2XYZ.cpp, |
| 83 |
+ |
utils/Dump2XYZ.ggo, utils/Dump2XYZCmd.c, utils/Dump2XYZCmd.h: new |
| 84 |
+ |
implement of quickLate using visitor and composite pattern |
| 85 |
+ |
|
| 86 |
|
2004-04-15 17:15 tim |
| 87 |
|
|
| 88 |
|
* libmdtools/SimSetup.cpp, utils/zsub.cpp: fix a bug in setting |
| 3051 |
|
libmdtools/mpiSimulation.hpp, libmdtools/mpiSimulation_module.F90, |
| 3052 |
|
libmdtools/neighborLists.F90, libmdtools/randomSPRNG.cpp, |
| 3053 |
|
libmdtools/randomSPRNG.hpp, libmdtools/simulation_module.F90, |
| 3054 |
< |
libmdtools/vector_class.F90, libmdtools/wrappers.F90: New OOPSE |
| 3055 |
< |
Tree |
| 3054 |
> |
libmdtools/vector_class.F90, libmdtools/wrappers.F90: Initial |
| 3055 |
> |
revision |
| 3056 |
|
|
| 3057 |
|
2003-03-21 12:42 mmeineke |
| 3058 |
|
|
| 3109 |
|
libmdtools/mpiSimulation.hpp, libmdtools/mpiSimulation_module.F90, |
| 3110 |
|
libmdtools/neighborLists.F90, libmdtools/randomSPRNG.cpp, |
| 3111 |
|
libmdtools/randomSPRNG.hpp, libmdtools/simulation_module.F90, |
| 3112 |
< |
libmdtools/vector_class.F90, libmdtools/wrappers.F90: Initial |
| 3113 |
< |
revision |
| 3112 |
> |
libmdtools/vector_class.F90, libmdtools/wrappers.F90: New OOPSE |
| 3113 |
> |
Tree |
| 3114 |
|
|
