 ../
|
obj/
|
400
(21 years ago)
by mmeineke:
*** empty log message ***
|
|
MPIobj/
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400
(21 years ago)
by mmeineke:
*** empty log message ***
|
wrappers.F90
|
657
(21 years ago)
by chuckv:
More bug fixes for eam.
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|
vector_class.F90
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378
(21 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
(20 years ago)
by chuckv:
Fixes to profile code.
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switch_module.F90
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1151
(20 years ago)
by gezelter:
New module for fortran group-based switching function
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status_module.F90
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648
(21 years ago)
by chuckv:
Finished most code for eam....
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|
simulation_module.F90
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1150
(20 years ago)
by gezelter:
Many changes to get group-based cutoffs to work
|
|
randomSPRNG.hpp
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450
(21 years ago)
by mmeineke:
just little things like deleteing unused variables and such.
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randomSPRNG.cpp
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829
(20 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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oopseMPI_module.F90
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940
(20 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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1163
(20 years ago)
by gezelter:
bug fixes for cutoffGroups
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|
neighborLists.F90
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1150
(20 years ago)
by gezelter:
Many changes to get group-based cutoffs to work
|
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mpiSimulation_module.F90
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1150
(20 years ago)
by gezelter:
Many changes to get group-based cutoffs to work
|
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mpiSimulation.hpp
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1108
(20 years ago)
by tim:
Change DumpWriter and InitFromFile
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mpiSimulation.cpp
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1129
(20 years ago)
by tim:
fixed two bugs in MPI version of InitfromFile and one unmatch MPI command in DumpWriter
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mpiForceField.h
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976
(20 years ago)
by chrisfen:
Corrected spelling in several directories, and stated WATER.cpp
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mpiForceField.c
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976
(20 years ago)
by chrisfen:
Corrected spelling in several directories, and stated WATER.cpp
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mpiComponentPlan.h
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1150
(20 years ago)
by gezelter:
Many changes to get group-based cutoffs to work
|
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mdProfile.hpp
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884
(20 years ago)
by mmeineke:
added some profile functionality
|
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mdProfile.cpp
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892
(20 years ago)
by chuckv:
Fixes to profile code.
|
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fortranWrappers.hpp
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836
(20 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
(20 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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1154
(20 years ago)
by gezelter:
Fixes to libmdtools to use the simplified cutoff stuff in the BASS library
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force_globals.F90
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1150
(20 years ago)
by gezelter:
Many changes to get group-based cutoffs to work
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forceFactory.hpp
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378
(21 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
(20 years ago)
by gezelter:
New module for fortran group-based switching function
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fSimulation.h
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1144
(20 years ago)
by tim:
C++ pass groupList to fortran
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fInfo.c
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747
(21 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
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fForceField.h
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834
(20 years ago)
by gezelter:
Compatibility fixes
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do_Forces.F90
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1166
(20 years ago)
by gezelter:
efficiency fixes in CutoffGroup
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definitions_module.F90
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747
(21 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
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config.h.in
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747
(21 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
|
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calc_sticky_pair.F90
|
1160
(20 years ago)
by gezelter:
Fortran-side changes for group-based cutoffs
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calc_reaction_field.F90
|
1160
(20 years ago)
by gezelter:
Fortran-side changes for group-based cutoffs
|
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calc_gb.F90
|
1160
(20 years ago)
by gezelter:
Fortran-side changes for group-based cutoffs
|
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calc_eam.F90
|
1150
(20 years ago)
by gezelter:
Many changes to get group-based cutoffs to work
|
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calc_dipole_dipole.F90
|
1160
(20 years ago)
by gezelter:
Fortran-side changes for group-based cutoffs
|
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calc_charge_charge.F90
|
1160
(20 years ago)
by gezelter:
Fortran-side changes for group-based cutoffs
|
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calc_LJ_FF.F90
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1160
(20 years ago)
by gezelter:
Fortran-side changes for group-based cutoffs
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atype_module.F90
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941
(20 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
(20 years ago)
by tim:
new implement of quickLate using visitor and composite pattern
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ZconsVisitor.cpp
|
1140
(20 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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1141
(20 years ago)
by tim:
keep the previous position of cantilever in SMD
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ZConsWriter.hpp
|
1091
(20 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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1091
(20 years ago)
by tim:
ZConstraint now can support sequential moving. Refactorying is needed to support SMD in ZConstraint
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ZConsReader.hpp
|
1118
(20 years ago)
by tim:
new implement of quickLate using visitor and composite pattern
|
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ZConsReader.cpp
|
1118
(20 years ago)
by tim:
new implement of quickLate using visitor and composite pattern
|
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WATER.cpp
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1113
(20 years ago)
by tim:
fix whole bunch of bugs :-)
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Utility.hpp
|
1064
(20 years ago)
by tim:
Using inherit instead of compose to implement Minimizer
both versions are working
|
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Utility.cpp
|
1064
(20 years ago)
by tim:
Using inherit instead of compose to implement Minimizer
both versions are working
|
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TorsionExtensions.cpp
|
378
(21 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
(21 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
(20 years ago)
by tim:
fixed getCOMVel and velocitize at thermo
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Thermo.cpp
|
1133
(20 years ago)
by gezelter:
Fixed a bug in calc_charge_charge.F90
|
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StuntDouble.hpp
|
1118
(20 years ago)
by tim:
new implement of quickLate using visitor and composite pattern
|
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StuntDouble.cpp
|
1118
(20 years ago)
by tim:
new implement of quickLate using visitor and composite pattern
|
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StreamTokenizer.hpp
|
593
(21 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
(21 years ago)
by gezelter:
Starting to worry about all the strtok() calls in our code
|
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StatWriter.cpp
|
1078
(20 years ago)
by tim:
add LARGEFILE_SOURCE64 macro to support large file
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SkipList.hpp
|
1097
(20 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
|
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SkipList.cpp
|
1097
(20 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
|
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SimpleBoundCons.hpp
|
1011
(20 years ago)
by tim:
*** empty log message ***
|
|
SimpleBoundCons.cpp
|
1011
(20 years ago)
by tim:
*** empty log message ***
|
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SimState.hpp
|
1167
(20 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
|
1167
(20 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
|
1108
(20 years ago)
by tim:
Change DumpWriter and InitFromFile
|
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SimSetup.cpp
|
1167
(20 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
|
|
SimInfo.hpp
|
1157
(20 years ago)
by tim:
adding cutoffGroup into OOPSE
|
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SimInfo.cpp
|
1167
(20 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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SRI.hpp
|
1097
(20 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
|
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SDMinimizer.cpp
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1064
(20 years ago)
by tim:
Using inherit instead of compose to implement Minimizer
both versions are working
|
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RigidBodyVisitor.hpp
|
1126
(20 years ago)
by tim:
DUMP2XYZ 0.99 version
|
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RigidBodyVisitor.cpp
|
1126
(20 years ago)
by tim:
DUMP2XYZ 0.99 version
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RigidBody.hpp
|
1118
(20 years ago)
by tim:
new implement of quickLate using visitor and composite pattern
|
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RigidBody.cpp
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1120
(20 years ago)
by tim:
fixed a bug in CompositeVisitor which cause the double counting problem
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ReadWrite.hpp
|
1118
(20 years ago)
by tim:
new implement of quickLate using visitor and composite pattern
|
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PRCG.cpp
|
1066
(20 years ago)
by tim:
*** empty log message ***
|
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OtherVisitor.hpp
|
1126
(20 years ago)
by tim:
DUMP2XYZ 0.99 version
|
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OtherVisitor.cpp
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1140
(20 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
(20 years ago)
by tim:
Using inherit instead of compose to implement Minimizer
both versions are working
|
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OOPSEMinimizer.cpp
|
1144
(20 years ago)
by tim:
C++ pass groupList to fortran
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NVT.cpp
|
1129
(20 years ago)
by tim:
fixed two bugs in MPI version of InitfromFile and one unmatch MPI command in DumpWriter
|
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NPTxyz.cpp
|
1097
(20 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
|
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NPTi.cpp
|
857
(20 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
(20 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
|
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NPT.cpp
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1129
(20 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
|
1167
(20 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
|
|
Molecule.cpp
|
1167
(20 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
|
|
MinimizerParameterSet.hpp
|
1064
(20 years ago)
by tim:
Using inherit instead of compose to implement Minimizer
both versions are working
|
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MatVec3.h
|
1139
(20 years ago)
by gezelter:
Adding molecular cutoffs
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MatVec3.c
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1097
(20 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
|
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Makefile.in
|
1150
(20 years ago)
by gezelter:
Many changes to get group-based cutoffs to work
|
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Make.dep
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1158
(20 years ago)
by tim:
fix two bugs in siminfo which cause infinite loop; fix anoter one in CutoffGroup which causes seg fault
|
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LJFF.cpp
|
1097
(20 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
|
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Integrator.hpp
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1161
(20 years ago)
by tim:
adding instantiation of Integrator<BaseIntegrator> in order to make OOPSE compiled by icc8
|
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Integrator.cpp
|
1150
(20 years ago)
by gezelter:
Many changes to get group-based cutoffs to work
|
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InitializeFromFile.cpp
|
1131
(20 years ago)
by tim:
change the calculation of pressure tensor
|
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GhostBend.cpp
|
707
(21 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
|
1126
(20 years ago)
by tim:
DUMP2XYZ 0.99 version
|
|
GenericData.cpp
|
1118
(20 years ago)
by tim:
new implement of quickLate using visitor and composite pattern
|
|
ForceFields.hpp
|
1097
(20 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
|
|
ForceFields.cpp
|
1167
(20 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
|
|
Exclude.hpp
|
1097
(20 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
|
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Exclude.cpp
|
1097
(20 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
|
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EAM_FF.cpp
|
1097
(20 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
|
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DumpWriter.cpp
|
1152
(20 years ago)
by tim:
optimize DumpWriter
|
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DumpReader.cpp
|
1130
(20 years ago)
by tim:
fixed another bug in InitFromFile. MPI verion of OOPSE is working again
|
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DirectionalAtom.hpp
|
1126
(20 years ago)
by tim:
DUMP2XYZ 0.99 version
|
|
DirectionalAtom.cpp
|
1167
(20 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
|
|
DUFF.cpp
|
1097
(20 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
|
|
CutoffGroup.hpp
|
1166
(20 years ago)
by gezelter:
efficiency fixes in CutoffGroup
|
|
CompositeVisitor.hpp
|
1126
(20 years ago)
by tim:
DUMP2XYZ 0.99 version
|
|
CompositeVisitor.cpp
|
1126
(20 years ago)
by tim:
DUMP2XYZ 0.99 version
|
|
CGFamilyMinimizer.cpp
|
1064
(20 years ago)
by tim:
Using inherit instead of compose to implement Minimizer
both versions are working
|
|
BondExtensions.cpp
|
597
(21 years ago)
by mmeineke:
found a bug. Unit vectors were not being updated
|
|
Bond.cpp
|
670
(21 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
|
|
BendExtensions.cpp
|
829
(20 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.
|
|
Bend.cpp
|
670
(21 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
|
|
BaseVisitor.hpp
|
1119
(20 years ago)
by tim:
Dump2XYZ is almost working except atoms in rigidbody are double counted
|
|
AtomVisitor.hpp
|
1126
(20 years ago)
by tim:
DUMP2XYZ 0.99 version
|
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AtomVisitor.cpp
|
1132
(20 years ago)
by tim:
add reaction field correction to charge-charge interaction
|
|
Atom.hpp
|
1167
(20 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
|
|
Atom.cpp
|
1167
(20 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
|
|
AllIntegrator.hpp
|
1032
(20 years ago)
by tim:
Add one more file into Makefile.in
|
|
AbstractClasses.hpp
|
987
(20 years ago)
by tim:
revision of constraint for Nonlinear Optimization Model
|
