 ../
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obj/
|
400
(21 years ago)
by mmeineke:
*** empty log message ***
|
|
MPIobj/
|
400
(21 years ago)
by mmeineke:
*** empty log message ***
|
SimInfo.cpp
|
1163
(20 years ago)
by gezelter:
bug fixes for cutoffGroups
|
|
notifyCutoffs.F90
|
1163
(20 years ago)
by gezelter:
bug fixes for cutoffGroups
|
|
SimSetup.cpp
|
1163
(20 years ago)
by gezelter:
bug fixes for cutoffGroups
|
|
do_Forces.F90
|
1163
(20 years ago)
by gezelter:
bug fixes for cutoffGroups
|
|
Integrator.hpp
|
1161
(20 years ago)
by tim:
adding instantiation of Integrator<BaseIntegrator> in order to make OOPSE compiled by icc8
|
|
calc_dipole_dipole.F90
|
1160
(20 years ago)
by gezelter:
Fortran-side changes for group-based cutoffs
|
|
calc_LJ_FF.F90
|
1160
(20 years ago)
by gezelter:
Fortran-side changes for group-based cutoffs
|
|
calc_sticky_pair.F90
|
1160
(20 years ago)
by gezelter:
Fortran-side changes for group-based cutoffs
|
|
calc_gb.F90
|
1160
(20 years ago)
by gezelter:
Fortran-side changes for group-based cutoffs
|
|
calc_reaction_field.F90
|
1160
(20 years ago)
by gezelter:
Fortran-side changes for group-based cutoffs
|
|
calc_charge_charge.F90
|
1160
(20 years ago)
by gezelter:
Fortran-side changes for group-based cutoffs
|
|
CutoffGroup.hpp
|
1159
(20 years ago)
by tim:
adding CutoffGroup.hpp
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|
ForceFields.cpp
|
1158
(20 years ago)
by tim:
fix two bugs in siminfo which cause infinite loop; fix anoter one in CutoffGroup which causes seg fault
|
|
Molecule.cpp
|
1158
(20 years ago)
by tim:
fix two bugs in siminfo which cause infinite loop; fix anoter one in CutoffGroup which causes seg fault
|
|
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
|
|
SimInfo.hpp
|
1157
(20 years ago)
by tim:
adding cutoffGroup into OOPSE
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Molecule.hpp
|
1157
(20 years ago)
by tim:
adding cutoffGroup into OOPSE
|
|
fortranWrapDefines.hpp
|
1154
(20 years ago)
by gezelter:
Fixes to libmdtools to use the simplified cutoff stuff in the BASS library
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DumpWriter.cpp
|
1152
(20 years ago)
by tim:
optimize DumpWriter
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|
switch_module.F90
|
1151
(20 years ago)
by gezelter:
New module for fortran group-based switching function
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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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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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Atom.hpp
|
1150
(20 years ago)
by gezelter:
Many changes to get group-based cutoffs to work
|
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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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calc_eam.F90
|
1150
(20 years ago)
by gezelter:
Many changes to get group-based cutoffs to work
|
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neighborLists.F90
|
1150
(20 years ago)
by gezelter:
Many changes to get group-based cutoffs to work
|
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mpiComponentPlan.h
|
1150
(20 years ago)
by gezelter:
Many changes to get group-based cutoffs to work
|
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force_globals.F90
|
1150
(20 years ago)
by gezelter:
Many changes to get group-based cutoffs to work
|
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SimState.cpp
|
1150
(20 years ago)
by gezelter:
Many changes to get group-based cutoffs to work
|
|
simulation_module.F90
|
1150
(20 years ago)
by gezelter:
Many changes to get group-based cutoffs to work
|
|
SimState.hpp
|
1150
(20 years ago)
by gezelter:
Many changes to get group-based cutoffs to work
|
|
Makefile.in
|
1150
(20 years ago)
by gezelter:
Many changes to get group-based cutoffs to work
|
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OOPSEMinimizer.cpp
|
1144
(20 years ago)
by tim:
C++ pass groupList to fortran
|
|
fSimulation.h
|
1144
(20 years ago)
by tim:
C++ pass groupList to fortran
|
|
ZConstraint.cpp
|
1141
(20 years ago)
by tim:
keep the previous position of cantilever in SMD
|
|
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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|
OtherVisitor.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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MatVec3.h
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1139
(20 years ago)
by gezelter:
Adding molecular cutoffs
|
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Atom.cpp
|
1136
(20 years ago)
by tim:
add center of mass of the molecule and massRation into atom class
|
|
DirectionalAtom.cpp
|
1136
(20 years ago)
by tim:
add center of mass of the molecule and massRation into atom class
|
|
Thermo.cpp
|
1133
(20 years ago)
by gezelter:
Fixed a bug in calc_charge_charge.F90
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AtomVisitor.cpp
|
1132
(20 years ago)
by tim:
add reaction field correction to charge-charge interaction
|
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InitializeFromFile.cpp
|
1131
(20 years ago)
by tim:
change the calculation of pressure tensor
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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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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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|
NPT.cpp
|
1129
(20 years ago)
by tim:
fixed two bugs in MPI version of InitfromFile and one unmatch MPI command in DumpWriter
|
|
mpiSimulation.cpp
|
1129
(20 years ago)
by tim:
fixed two bugs in MPI version of InitfromFile and one unmatch MPI command in DumpWriter
|
|
Thermo.hpp
|
1127
(20 years ago)
by tim:
fixed getCOMVel and velocitize at thermo
|
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RigidBodyVisitor.cpp
|
1126
(20 years ago)
by tim:
DUMP2XYZ 0.99 version
|
|
CompositeVisitor.cpp
|
1126
(20 years ago)
by tim:
DUMP2XYZ 0.99 version
|
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GenericData.hpp
|
1126
(20 years ago)
by tim:
DUMP2XYZ 0.99 version
|
|
CompositeVisitor.hpp
|
1126
(20 years ago)
by tim:
DUMP2XYZ 0.99 version
|
|
AtomVisitor.hpp
|
1126
(20 years ago)
by tim:
DUMP2XYZ 0.99 version
|
|
DirectionalAtom.hpp
|
1126
(20 years ago)
by tim:
DUMP2XYZ 0.99 version
|
|
RigidBodyVisitor.hpp
|
1126
(20 years ago)
by tim:
DUMP2XYZ 0.99 version
|
|
OtherVisitor.hpp
|
1126
(20 years ago)
by tim:
DUMP2XYZ 0.99 version
|
|
RigidBody.cpp
|
1120
(20 years ago)
by tim:
fixed a bug in CompositeVisitor which cause the double counting problem
|
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BaseVisitor.hpp
|
1119
(20 years ago)
by tim:
Dump2XYZ is almost working except atoms in rigidbody are double counted
|
|
GenericData.cpp
|
1118
(20 years ago)
by tim:
new implement of quickLate using visitor and composite pattern
|
|
ZConsReader.cpp
|
1118
(20 years ago)
by tim:
new implement of quickLate using visitor and composite pattern
|
|
RigidBody.hpp
|
1118
(20 years ago)
by tim:
new implement of quickLate using visitor and composite pattern
|
|
ZconsVisitor.hpp
|
1118
(20 years ago)
by tim:
new implement of quickLate using visitor and composite pattern
|
|
ZConsReader.hpp
|
1118
(20 years ago)
by tim:
new implement of quickLate using visitor and composite pattern
|
|
ReadWrite.hpp
|
1118
(20 years ago)
by tim:
new implement of quickLate using visitor and composite pattern
|
|
StuntDouble.cpp
|
1118
(20 years ago)
by tim:
new implement of quickLate using visitor and composite pattern
|
|
StuntDouble.hpp
|
1118
(20 years ago)
by tim:
new implement of quickLate using visitor and composite pattern
|
|
WATER.cpp
|
1113
(20 years ago)
by tim:
fix whole bunch of bugs :-)
|
|
SimSetup.hpp
|
1108
(20 years ago)
by tim:
Change DumpWriter and InitFromFile
|
|
mpiSimulation.hpp
|
1108
(20 years ago)
by tim:
Change DumpWriter and InitFromFile
|
|
LJFF.cpp
|
1097
(20 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
|
|
DUFF.cpp
|
1097
(20 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
|
|
MatVec3.c
|
1097
(20 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
|
|
Exclude.hpp
|
1097
(20 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
|
|
NPTf.cpp
|
1097
(20 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
|
|
Exclude.cpp
|
1097
(20 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
|
|
SkipList.hpp
|
1097
(20 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
|
|
SRI.hpp
|
1097
(20 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
|
|
ForceFields.hpp
|
1097
(20 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
|
|
EAM_FF.cpp
|
1097
(20 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
|
|
SkipList.cpp
|
1097
(20 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
|
|
NPTxyz.cpp
|
1097
(20 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
|
|
ZConsWriter.cpp
|
1091
(20 years ago)
by tim:
ZConstraint now can support sequential moving. Refactorying is needed to support SMD in ZConstraint
|
|
ZConsWriter.hpp
|
1091
(20 years ago)
by tim:
ZConstraint now can support sequential moving. Refactorying is needed to support SMD in ZConstraint
|
|
StatWriter.cpp
|
1078
(20 years ago)
by tim:
add LARGEFILE_SOURCE64 macro to support large file
|
|
PRCG.cpp
|
1066
(20 years ago)
by tim:
*** empty log message ***
|
|
MinimizerParameterSet.hpp
|
1064
(20 years ago)
by tim:
Using inherit instead of compose to implement Minimizer
both versions are working
|
|
Utility.hpp
|
1064
(20 years ago)
by tim:
Using inherit instead of compose to implement Minimizer
both versions are working
|
|
SDMinimizer.cpp
|
1064
(20 years ago)
by tim:
Using inherit instead of compose to implement Minimizer
both versions are working
|
|
OOPSEMinimizer.hpp
|
1064
(20 years ago)
by tim:
Using inherit instead of compose to implement Minimizer
both versions are working
|
|
Utility.cpp
|
1064
(20 years ago)
by tim:
Using inherit instead of compose to implement Minimizer
both versions are working
|
|
CGFamilyMinimizer.cpp
|
1064
(20 years ago)
by tim:
Using inherit instead of compose to implement Minimizer
both versions are working
|
|
AllIntegrator.hpp
|
1032
(20 years ago)
by tim:
Add one more file into Makefile.in
|
|
SimpleBoundCons.cpp
|
1011
(20 years ago)
by tim:
*** empty log message ***
|
|
SimpleBoundCons.hpp
|
1011
(20 years ago)
by tim:
*** empty log message ***
|
|
AbstractClasses.hpp
|
987
(20 years ago)
by tim:
revision of constraint for Nonlinear Optimization Model
|
|
mpiForceField.h
|
976
(20 years ago)
by chrisfen:
Corrected spelling in several directories, and stated WATER.cpp
|
|
mpiForceField.c
|
976
(20 years ago)
by chrisfen:
Corrected spelling in several directories, and stated WATER.cpp
|
|
atype_module.F90
|
941
(20 years ago)
by gezelter:
Changes for adding direct charge-charge interactions (with switching function)
|
|
oopseMPI_module.F90
|
940
(20 years ago)
by gezelter:
Some changes for new MPI organization and direct charge-charge interactions
|
|
mdProfile.cpp
|
892
(20 years ago)
by chuckv:
Fixes to profile code.
|
|
timing.F90
|
892
(20 years ago)
by chuckv:
Fixes to profile code.
|
|
mdProfile.hpp
|
884
(20 years ago)
by mmeineke:
added some profile functionality
|
|
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.
|
|
fortranWrappers.cpp
|
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.
|
|
fortranWrappers.hpp
|
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.
|
|
fForceField.h
|
834
(20 years ago)
by gezelter:
Compatibility fixes
|
|
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.
|
|
randomSPRNG.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.
|
|
config.h.in
|
747
(20 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
|
|
fInfo.c
|
747
(20 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
|
|
definitions_module.F90
|
747
(20 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
|
|
GhostBend.cpp
|
707
(20 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)
|
|
Bend.cpp
|
670
(20 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
|
|
Bond.cpp
|
670
(20 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
|
|
Torsion.cpp
|
670
(20 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
|
|
wrappers.F90
|
657
(20 years ago)
by chuckv:
More bug fixes for eam.
|
|
status_module.F90
|
648
(20 years ago)
by chuckv:
Finished most code for eam....
|
|
BondExtensions.cpp
|
597
(20 years ago)
by mmeineke:
found a bug. Unit vectors were not being updated
|
|
StreamTokenizer.cpp
|
593
(20 years ago)
by gezelter:
Starting to worry about all the strtok() calls in our code
|
|
StreamTokenizer.hpp
|
593
(20 years ago)
by gezelter:
Starting to worry about all the strtok() calls in our code
|
|
randomSPRNG.hpp
|
450
(21 years ago)
by mmeineke:
just little things like deleteing unused variables and such.
|
|
forceFactory.hpp
|
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.
|
|
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.
|
|
vector_class.F90
|
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.
|
