 ../
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obj/
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400
(22 years ago)
by mmeineke:
*** empty log message ***
|
|
MPIobj/
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400
(22 years ago)
by mmeineke:
*** empty log message ***
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wrappers.F90
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657
(22 years ago)
by chuckv:
More bug fixes for eam.
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vector_class.F90
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378
(22 years ago)
by mmeineke:
This commit was generated by cvs2svn to compensate for changes in r377,
which included commits to RCS files with non-trunk default branches.
|
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timing.F90
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892
(21 years ago)
by chuckv:
Fixes to profile code.
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switch_module.F90
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1151
(21 years ago)
by gezelter:
New module for fortran group-based switching function
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status_module.F90
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648
(22 years ago)
by chuckv:
Finished most code for eam....
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simulation_module.F90
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1217
(21 years ago)
by gezelter:
Bug fix (fixes of skipList and neighbor list under MPI)
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|
randomSPRNG.hpp
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450
(22 years ago)
by mmeineke:
just little things like deleteing unused variables and such.
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randomSPRNG.cpp
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1203
(21 years ago)
by gezelter:
Cutoff group changes under MPI
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oopseMPI_module.F90
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940
(21 years ago)
by gezelter:
Some changes for new MPI organization and direct charge-charge interactions
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notifyCutoffs.F90
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1169
(21 years ago)
by gezelter:
MPI fixes and removal of extraneous write statements
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neighborLists.F90
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1217
(21 years ago)
by gezelter:
Bug fix (fixes of skipList and neighbor list under MPI)
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mpiSimulation_module.F90
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1214
(21 years ago)
by gezelter:
Cutoff Groups for MPI
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mpiSimulation.hpp
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1203
(21 years ago)
by gezelter:
Cutoff group changes under MPI
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mpiSimulation.cpp
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1217
(21 years ago)
by gezelter:
Bug fix (fixes of skipList and neighbor list under MPI)
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mpiForceField.h
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976
(21 years ago)
by chrisfen:
Corrected spelling in several directories, and stated WATER.cpp
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mpiForceField.c
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976
(21 years ago)
by chrisfen:
Corrected spelling in several directories, and stated WATER.cpp
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mpiComponentPlan.h
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1198
(21 years ago)
by tim:
in the progress of fixing MPI version of cutoff group
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mdProfile.hpp
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884
(21 years ago)
by mmeineke:
added some profile functionality
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mdProfile.cpp
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1203
(21 years ago)
by gezelter:
Cutoff group changes under MPI
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fortranWrappers.hpp
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836
(22 years ago)
by mmeineke:
did a complete overhaul of how c calls fortran. All function pointers and fortran calls are rigidly typecast now.
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fortranWrappers.cpp
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836
(22 years ago)
by mmeineke:
did a complete overhaul of how c calls fortran. All function pointers and fortran calls are rigidly typecast now.
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fortranWrapDefines.hpp
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1214
(21 years ago)
by gezelter:
Cutoff Groups for MPI
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force_globals.F90
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1198
(21 years ago)
by tim:
in the progress of fixing MPI version of cutoff group
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forceFactory.hpp
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378
(22 years ago)
by mmeineke:
This commit was generated by cvs2svn to compensate for changes in r377,
which included commits to RCS files with non-trunk default branches.
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fSwitchingFunction.h
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1151
(21 years ago)
by gezelter:
New module for fortran group-based switching function
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fSimulation.h
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1144
(21 years ago)
by tim:
C++ pass groupList to fortran
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fInfo.c
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747
(22 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
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fForceField.h
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834
(22 years ago)
by gezelter:
Compatibility fixes
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do_Forces.F90
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1217
(21 years ago)
by gezelter:
Bug fix (fixes of skipList and neighbor list under MPI)
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definitions_module.F90
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747
(22 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
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config.h.in
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747
(22 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
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calc_sticky_pair.F90
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1198
(21 years ago)
by tim:
in the progress of fixing MPI version of cutoff group
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calc_reaction_field.F90
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1198
(21 years ago)
by tim:
in the progress of fixing MPI version of cutoff group
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calc_gb.F90
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1198
(21 years ago)
by tim:
in the progress of fixing MPI version of cutoff group
|
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calc_eam.F90
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1198
(21 years ago)
by tim:
in the progress of fixing MPI version of cutoff group
|
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calc_dipole_dipole.F90
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1198
(21 years ago)
by tim:
in the progress of fixing MPI version of cutoff group
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calc_charge_charge.F90
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1198
(21 years ago)
by tim:
in the progress of fixing MPI version of cutoff group
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calc_LJ_FF.F90
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1217
(21 years ago)
by gezelter:
Bug fix (fixes of skipList and neighbor list under MPI)
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atype_module.F90
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941
(21 years ago)
by gezelter:
Changes for adding direct charge-charge interactions (with switching function)
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ZconsVisitor.hpp
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1118
(21 years ago)
by tim:
new implement of quickLate using visitor and composite pattern
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ZconsVisitor.cpp
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1140
(21 years ago)
by tim:
fix a bug in Molecule.cpp which initialize massRatio before creat the array.
fix two bugs in ZconsVisitor
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ZConstraint.cpp
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1203
(21 years ago)
by gezelter:
Cutoff group changes under MPI
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ZConsWriter.hpp
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1091
(21 years ago)
by tim:
ZConstraint now can support sequential moving. Refactorying is needed to support SMD in ZConstraint
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ZConsWriter.cpp
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1203
(21 years ago)
by gezelter:
Cutoff group changes under MPI
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ZConsReader.hpp
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1118
(21 years ago)
by tim:
new implement of quickLate using visitor and composite pattern
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ZConsReader.cpp
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1118
(21 years ago)
by tim:
new implement of quickLate using visitor and composite pattern
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WATER.cpp
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1224
(21 years ago)
by gezelter:
formatting error messages, dependency fixes
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Utility.hpp
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1175
(21 years ago)
by gezelter:
fixes for MacOS X compilation
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Utility.cpp
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1175
(21 years ago)
by gezelter:
fixes for MacOS X compilation
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TorsionExtensions.cpp
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378
(22 years ago)
by mmeineke:
This commit was generated by cvs2svn to compensate for changes in r377,
which included commits to RCS files with non-trunk default branches.
|
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Torsion.cpp
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670
(22 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
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Thermo.hpp
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1127
(21 years ago)
by tim:
fixed getCOMVel and velocitize at thermo
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Thermo.cpp
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1192
(21 years ago)
by gezelter:
Fixes for stress / pressure tensor by cutoff group
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StuntDouble.hpp
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1187
(21 years ago)
by chrisfen:
Fixed Thermodynamic integration code.
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StuntDouble.cpp
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1187
(21 years ago)
by chrisfen:
Fixed Thermodynamic integration code.
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StreamTokenizer.hpp
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593
(22 years ago)
by gezelter:
Starting to worry about all the strtok() calls in our code
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StreamTokenizer.cpp
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593
(22 years ago)
by gezelter:
Starting to worry about all the strtok() calls in our code
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StatWriter.cpp
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1221
(21 years ago)
by chrisfen:
Formatting Changes, removed writeRaw
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SkipList.hpp
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1097
(21 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
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SkipList.cpp
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1097
(21 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
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SimpleBoundCons.hpp
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1011
(21 years ago)
by tim:
*** empty log message ***
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SimpleBoundCons.cpp
|
1011
(21 years ago)
by tim:
*** empty log message ***
|
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SimState.hpp
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1167
(21 years ago)
by tim:
get rid of rc and massratio from simState, creat cutoff group forevery atom
which does not belong to
cutoff group defined at mdl file
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SimState.cpp
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1167
(21 years ago)
by tim:
get rid of rc and massratio from simState, creat cutoff group forevery atom
which does not belong to
cutoff group defined at mdl file
|
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SimSetup.hpp
|
1214
(21 years ago)
by gezelter:
Cutoff Groups for MPI
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SimSetup.cpp
|
1214
(21 years ago)
by gezelter:
Cutoff Groups for MPI
|
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SimInfo.hpp
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1214
(21 years ago)
by gezelter:
Cutoff Groups for MPI
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SimInfo.cpp
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1221
(21 years ago)
by chrisfen:
Formatting Changes, removed writeRaw
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SRI.hpp
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1097
(21 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
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SDMinimizer.cpp
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1064
(21 years ago)
by tim:
Using inherit instead of compose to implement Minimizer
both versions are working
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RigidBodyVisitor.hpp
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1126
(21 years ago)
by tim:
DUMP2XYZ 0.99 version
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RigidBodyVisitor.cpp
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1126
(21 years ago)
by tim:
DUMP2XYZ 0.99 version
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RigidBody.hpp
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1187
(21 years ago)
by chrisfen:
Fixed Thermodynamic integration code.
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RigidBody.cpp
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1187
(21 years ago)
by chrisfen:
Fixed Thermodynamic integration code.
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Restraints.hpp
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1187
(21 years ago)
by chrisfen:
Fixed Thermodynamic integration code.
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Restraints.cpp
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1221
(21 years ago)
by chrisfen:
Formatting Changes, removed writeRaw
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ReadWrite.hpp
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1221
(21 years ago)
by chrisfen:
Formatting Changes, removed writeRaw
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PRCG.cpp
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1066
(21 years ago)
by tim:
*** empty log message ***
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OtherVisitor.hpp
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1126
(21 years ago)
by tim:
DUMP2XYZ 0.99 version
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OtherVisitor.cpp
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1140
(21 years ago)
by tim:
fix a bug in Molecule.cpp which initialize massRatio before creat the array.
fix two bugs in ZconsVisitor
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OOPSEMinimizer.hpp
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1064
(21 years ago)
by tim:
Using inherit instead of compose to implement Minimizer
both versions are working
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OOPSEMinimizer.cpp
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1144
(21 years ago)
by tim:
C++ pass groupList to fortran
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NVT.cpp
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1221
(21 years ago)
by chrisfen:
Formatting Changes, removed writeRaw
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NPTxyz.cpp
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1097
(21 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
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NPTi.cpp
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857
(21 years ago)
by mmeineke:
moved the velocity scale matrix calculation outside of the atom loop in the NPT family of integrators.
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NPTf.cpp
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1097
(21 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
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NPT.cpp
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1129
(21 years ago)
by tim:
fixed two bugs in MPI version of InitfromFile and one unmatch MPI command in DumpWriter
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Molecule.hpp
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1167
(21 years ago)
by tim:
get rid of rc and massratio from simState, creat cutoff group forevery atom
which does not belong to
cutoff group defined at mdl file
|
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Molecule.cpp
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1167
(21 years ago)
by tim:
get rid of rc and massratio from simState, creat cutoff group forevery atom
which does not belong to
cutoff group defined at mdl file
|
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MinimizerParameterSet.hpp
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1064
(21 years ago)
by tim:
Using inherit instead of compose to implement Minimizer
both versions are working
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MatVec3.h
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1139
(21 years ago)
by gezelter:
Adding molecular cutoffs
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MatVec3.c
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1097
(21 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
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Makefile.in
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1224
(21 years ago)
by gezelter:
formatting error messages, dependency fixes
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Make.dep
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1224
(21 years ago)
by gezelter:
formatting error messages, dependency fixes
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LJFF.cpp
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1224
(21 years ago)
by gezelter:
formatting error messages, dependency fixes
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Integrator.hpp
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1198
(21 years ago)
by tim:
in the progress of fixing MPI version of cutoff group
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Integrator.cpp
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1221
(21 years ago)
by chrisfen:
Formatting Changes, removed writeRaw
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InitializeFromFile.cpp
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1203
(21 years ago)
by gezelter:
Cutoff group changes under MPI
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GhostBend.cpp
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707
(22 years ago)
by mmeineke:
updated the Changelog.
added some bug fixes for setting the random number generator seed value.
fixed a bug where ghostbend atom b was not being set. ( recent bug from SimState conversion)
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GenericData.hpp
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1126
(21 years ago)
by tim:
DUMP2XYZ 0.99 version
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GenericData.cpp
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1118
(21 years ago)
by tim:
new implement of quickLate using visitor and composite pattern
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ForceFields.hpp
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1187
(21 years ago)
by chrisfen:
Fixed Thermodynamic integration code.
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ForceFields.cpp
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1213
(21 years ago)
by chrisfen:
Fixed bug in useLiquidThermInt routine in ForceFields.cpp
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Exclude.hpp
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1097
(21 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
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Exclude.cpp
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1217
(21 years ago)
by gezelter:
Bug fix (fixes of skipList and neighbor list under MPI)
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EAM_FF.cpp
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1224
(21 years ago)
by gezelter:
formatting error messages, dependency fixes
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DumpWriter.cpp
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1203
(21 years ago)
by gezelter:
Cutoff group changes under MPI
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DumpReader.cpp
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1203
(21 years ago)
by gezelter:
Cutoff group changes under MPI
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DirectionalAtom.hpp
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1187
(21 years ago)
by chrisfen:
Fixed Thermodynamic integration code.
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DirectionalAtom.cpp
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1187
(21 years ago)
by chrisfen:
Fixed Thermodynamic integration code.
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DUFF.cpp
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1224
(21 years ago)
by gezelter:
formatting error messages, dependency fixes
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CutoffGroup.hpp
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1211
(21 years ago)
by tim:
cutoff group in progress
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CompositeVisitor.hpp
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1126
(21 years ago)
by tim:
DUMP2XYZ 0.99 version
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CompositeVisitor.cpp
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1126
(21 years ago)
by tim:
DUMP2XYZ 0.99 version
|
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CGFamilyMinimizer.cpp
|
1064
(21 years ago)
by tim:
Using inherit instead of compose to implement Minimizer
both versions are working
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BondExtensions.cpp
|
597
(22 years ago)
by mmeineke:
found a bug. Unit vectors were not being updated
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Bond.cpp
|
670
(22 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
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BendExtensions.cpp
|
829
(22 years ago)
by gezelter:
replace c++ header stuff with more portable c header stuff
Also, mod file fixes and portability changes
Some fortran changes will need to be reversed.
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Bend.cpp
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670
(22 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
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BaseVisitor.hpp
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1119
(21 years ago)
by tim:
Dump2XYZ is almost working except atoms in rigidbody are double counted
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AtomVisitor.hpp
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1126
(21 years ago)
by tim:
DUMP2XYZ 0.99 version
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AtomVisitor.cpp
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1132
(21 years ago)
by tim:
add reaction field correction to charge-charge interaction
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Atom.hpp
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1187
(21 years ago)
by chrisfen:
Fixed Thermodynamic integration code.
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Atom.cpp
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1167
(21 years ago)
by tim:
get rid of rc and massratio from simState, creat cutoff group forevery atom
which does not belong to
cutoff group defined at mdl file
|
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AllIntegrator.hpp
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1032
(21 years ago)
by tim:
Add one more file into Makefile.in
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AbstractClasses.hpp
|
987
(21 years ago)
by tim:
revision of constraint for Nonlinear Optimization Model
|
