 ../
|
MPIobj/
|
400
(21 years ago)
by mmeineke:
*** empty log message ***
|
|
obj/
|
400
(21 years ago)
by mmeineke:
*** empty log message ***
|
AbstractClasses.hpp
|
987
(20 years ago)
by tim:
revision of constraint for Nonlinear Optimization Model
|
|
AllIntegrator.hpp
|
1032
(20 years ago)
by tim:
Add one more file into Makefile.in
|
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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
|
|
Atom.hpp
|
1187
(20 years ago)
by chrisfen:
Fixed Thermodynamic integration code.
|
|
AtomVisitor.cpp
|
1132
(20 years ago)
by tim:
add reaction field correction to charge-charge interaction
|
|
AtomVisitor.hpp
|
1126
(20 years ago)
by tim:
DUMP2XYZ 0.99 version
|
|
BaseVisitor.hpp
|
1119
(20 years ago)
by tim:
Dump2XYZ is almost working except atoms in rigidbody are double counted
|
|
Bend.cpp
|
670
(21 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
(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.
|
|
Bond.cpp
|
670
(21 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
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|
BondExtensions.cpp
|
597
(21 years ago)
by mmeineke:
found a bug. Unit vectors were not being updated
|
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CGFamilyMinimizer.cpp
|
1064
(20 years ago)
by tim:
Using inherit instead of compose to implement Minimizer
both versions are working
|
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CompositeVisitor.cpp
|
1126
(20 years ago)
by tim:
DUMP2XYZ 0.99 version
|
|
CompositeVisitor.hpp
|
1126
(20 years ago)
by tim:
DUMP2XYZ 0.99 version
|
|
CutoffGroup.hpp
|
1211
(20 years ago)
by tim:
cutoff group in progress
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|
DUFF.cpp
|
1097
(20 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
|
|
DirectionalAtom.cpp
|
1187
(20 years ago)
by chrisfen:
Fixed Thermodynamic integration code.
|
|
DirectionalAtom.hpp
|
1187
(20 years ago)
by chrisfen:
Fixed Thermodynamic integration code.
|
|
DumpReader.cpp
|
1203
(20 years ago)
by gezelter:
Cutoff group changes under MPI
|
|
DumpWriter.cpp
|
1203
(20 years ago)
by gezelter:
Cutoff group changes under MPI
|
|
EAM_FF.cpp
|
1097
(20 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
|
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Exclude.cpp
|
1217
(20 years ago)
by gezelter:
Bug fix (fixes of skipList and neighbor list under MPI)
|
|
Exclude.hpp
|
1097
(20 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
|
|
ForceFields.cpp
|
1213
(20 years ago)
by chrisfen:
Fixed bug in useLiquidThermInt routine in ForceFields.cpp
|
|
ForceFields.hpp
|
1187
(20 years ago)
by chrisfen:
Fixed Thermodynamic integration code.
|
|
GenericData.cpp
|
1118
(20 years ago)
by tim:
new implement of quickLate using visitor and composite pattern
|
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GenericData.hpp
|
1126
(20 years ago)
by tim:
DUMP2XYZ 0.99 version
|
|
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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InitializeFromFile.cpp
|
1203
(20 years ago)
by gezelter:
Cutoff group changes under MPI
|
|
Integrator.cpp
|
1212
(20 years ago)
by chrisfen:
Implemented a separate solid and liquid thermodynamic integration routines
|
|
Integrator.hpp
|
1198
(20 years ago)
by tim:
in the progress of fixing MPI version of cutoff group
|
|
LJFF.cpp
|
1172
(20 years ago)
by gezelter:
Removed an extraneous write
|
|
Make.dep
|
1199
(20 years ago)
by gezelter:
Fixed off-by-one error in groupStartRow and groupStartCol
|
|
Makefile.in
|
1180
(20 years ago)
by chrisfen:
Several additions... Restraints.cpp and .hpp were included for restraining particles in thermodynamic integration. By including these, changes were made in Integrator, SimInfo, ForceFeilds, SimSetup, StatWriter, and possibly some other files. Two bass keywords were also added for performing thermodynamic integration: a lambda value one and a k power one.
|
|
MatVec3.c
|
1097
(20 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
|
|
MatVec3.h
|
1139
(20 years ago)
by gezelter:
Adding molecular cutoffs
|
|
MinimizerParameterSet.hpp
|
1064
(20 years ago)
by tim:
Using inherit instead of compose to implement Minimizer
both versions are working
|
|
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
|
|
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
|
|
NPT.cpp
|
1129
(20 years ago)
by tim:
fixed two bugs in MPI version of InitfromFile and one unmatch MPI command in DumpWriter
|
|
NPTf.cpp
|
1097
(20 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
|
|
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.
|
|
NPTxyz.cpp
|
1097
(20 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
|
|
NVT.cpp
|
1129
(20 years ago)
by tim:
fixed two bugs in MPI version of InitfromFile and one unmatch MPI command in DumpWriter
|
|
OOPSEMinimizer.cpp
|
1144
(20 years ago)
by tim:
C++ pass groupList to fortran
|
|
OOPSEMinimizer.hpp
|
1064
(20 years ago)
by tim:
Using inherit instead of compose to implement Minimizer
both versions are working
|
|
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
|
|
OtherVisitor.hpp
|
1126
(20 years ago)
by tim:
DUMP2XYZ 0.99 version
|
|
PRCG.cpp
|
1066
(20 years ago)
by tim:
*** empty log message ***
|
|
ReadWrite.hpp
|
1180
(20 years ago)
by chrisfen:
Several additions... Restraints.cpp and .hpp were included for restraining particles in thermodynamic integration. By including these, changes were made in Integrator, SimInfo, ForceFeilds, SimSetup, StatWriter, and possibly some other files. Two bass keywords were also added for performing thermodynamic integration: a lambda value one and a k power one.
|
|
Restraints.cpp
|
1194
(20 years ago)
by chrisfen:
Removed unnecessary variables and changed error messages in Restraints.cpp
|
|
Restraints.hpp
|
1187
(20 years ago)
by chrisfen:
Fixed Thermodynamic integration code.
|
|
RigidBody.cpp
|
1187
(20 years ago)
by chrisfen:
Fixed Thermodynamic integration code.
|
|
RigidBody.hpp
|
1187
(20 years ago)
by chrisfen:
Fixed Thermodynamic integration code.
|
|
RigidBodyVisitor.cpp
|
1126
(20 years ago)
by tim:
DUMP2XYZ 0.99 version
|
|
RigidBodyVisitor.hpp
|
1126
(20 years ago)
by tim:
DUMP2XYZ 0.99 version
|
|
SDMinimizer.cpp
|
1064
(20 years ago)
by tim:
Using inherit instead of compose to implement Minimizer
both versions are working
|
|
SRI.hpp
|
1097
(20 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
|
|
SimInfo.cpp
|
1218
(20 years ago)
by gezelter:
severity levels in simError
|
|
SimInfo.hpp
|
1214
(20 years ago)
by gezelter:
Cutoff Groups for MPI
|
|
SimSetup.cpp
|
1214
(20 years ago)
by gezelter:
Cutoff Groups for MPI
|
|
SimSetup.hpp
|
1214
(20 years ago)
by gezelter:
Cutoff Groups for MPI
|
|
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
|
|
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
|
|
SimpleBoundCons.cpp
|
1011
(20 years ago)
by tim:
*** empty log message ***
|
|
SimpleBoundCons.hpp
|
1011
(20 years ago)
by tim:
*** empty log message ***
|
|
SkipList.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)
|
|
StatWriter.cpp
|
1213
(20 years ago)
by chrisfen:
Fixed bug in useLiquidThermInt routine in ForceFields.cpp
|
|
StreamTokenizer.cpp
|
593
(21 years ago)
by gezelter:
Starting to worry about all the strtok() calls in our code
|
|
StreamTokenizer.hpp
|
593
(21 years ago)
by gezelter:
Starting to worry about all the strtok() calls in our code
|
|
StuntDouble.cpp
|
1187
(20 years ago)
by chrisfen:
Fixed Thermodynamic integration code.
|
|
StuntDouble.hpp
|
1187
(20 years ago)
by chrisfen:
Fixed Thermodynamic integration code.
|
|
Thermo.cpp
|
1192
(20 years ago)
by gezelter:
Fixes for stress / pressure tensor by cutoff group
|
|
Thermo.hpp
|
1127
(20 years ago)
by tim:
fixed getCOMVel and velocitize at thermo
|
|
Torsion.cpp
|
670
(21 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
|
|
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.
|
|
Utility.cpp
|
1175
(20 years ago)
by gezelter:
fixes for MacOS X compilation
|
|
Utility.hpp
|
1175
(20 years ago)
by gezelter:
fixes for MacOS X compilation
|
|
WATER.cpp
|
1113
(20 years ago)
by tim:
fix whole bunch of bugs :-)
|
|
ZConsReader.cpp
|
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
|
|
ZConsWriter.cpp
|
1203
(20 years ago)
by gezelter:
Cutoff group changes under MPI
|
|
ZConsWriter.hpp
|
1091
(20 years ago)
by tim:
ZConstraint now can support sequential moving. Refactorying is needed to support SMD in ZConstraint
|
|
ZConstraint.cpp
|
1203
(20 years ago)
by gezelter:
Cutoff group changes under MPI
|
|
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
|
|
ZconsVisitor.hpp
|
1118
(20 years ago)
by tim:
new implement of quickLate using visitor and composite pattern
|
|
atype_module.F90
|
941
(20 years ago)
by gezelter:
Changes for adding direct charge-charge interactions (with switching function)
|
|
calc_LJ_FF.F90
|
1217
(20 years ago)
by gezelter:
Bug fix (fixes of skipList and neighbor list under MPI)
|
|
calc_charge_charge.F90
|
1198
(20 years ago)
by tim:
in the progress of fixing MPI version of cutoff group
|
|
calc_dipole_dipole.F90
|
1198
(20 years ago)
by tim:
in the progress of fixing MPI version of cutoff group
|
|
calc_eam.F90
|
1198
(20 years ago)
by tim:
in the progress of fixing MPI version of cutoff group
|
|
calc_gb.F90
|
1198
(20 years ago)
by tim:
in the progress of fixing MPI version of cutoff group
|
|
calc_reaction_field.F90
|
1198
(20 years ago)
by tim:
in the progress of fixing MPI version of cutoff group
|
|
calc_sticky_pair.F90
|
1198
(20 years ago)
by tim:
in the progress of fixing MPI version of cutoff group
|
|
config.h.in
|
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
|
|
do_Forces.F90
|
1217
(20 years ago)
by gezelter:
Bug fix (fixes of skipList and neighbor list under MPI)
|
|
fForceField.h
|
834
(20 years ago)
by gezelter:
Compatibility fixes
|
|
fInfo.c
|
747
(20 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
|
|
fSimulation.h
|
1144
(20 years ago)
by tim:
C++ pass groupList to fortran
|
|
fSwitchingFunction.h
|
1151
(20 years ago)
by gezelter:
New module for fortran group-based switching function
|
|
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.
|
|
force_globals.F90
|
1198
(20 years ago)
by tim:
in the progress of fixing MPI version of cutoff group
|
|
fortranWrapDefines.hpp
|
1214
(20 years ago)
by gezelter:
Cutoff Groups for MPI
|
|
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.
|
|
mdProfile.cpp
|
1203
(20 years ago)
by gezelter:
Cutoff group changes under MPI
|
|
mdProfile.hpp
|
884
(20 years ago)
by mmeineke:
added some profile functionality
|
|
mpiComponentPlan.h
|
1198
(20 years ago)
by tim:
in the progress of fixing MPI version of cutoff group
|
|
mpiForceField.c
|
976
(20 years ago)
by chrisfen:
Corrected spelling in several directories, and stated WATER.cpp
|
|
mpiForceField.h
|
976
(20 years ago)
by chrisfen:
Corrected spelling in several directories, and stated WATER.cpp
|
|
mpiSimulation.cpp
|
1217
(20 years ago)
by gezelter:
Bug fix (fixes of skipList and neighbor list under MPI)
|
|
mpiSimulation.hpp
|
1203
(20 years ago)
by gezelter:
Cutoff group changes under MPI
|
|
mpiSimulation_module.F90
|
1214
(20 years ago)
by gezelter:
Cutoff Groups for MPI
|
|
neighborLists.F90
|
1217
(20 years ago)
by gezelter:
Bug fix (fixes of skipList and neighbor list under MPI)
|
|
notifyCutoffs.F90
|
1169
(20 years ago)
by gezelter:
MPI fixes and removal of extraneous write statements
|
|
oopseMPI_module.F90
|
940
(20 years ago)
by gezelter:
Some changes for new MPI organization and direct charge-charge interactions
|
|
randomSPRNG.cpp
|
1203
(20 years ago)
by gezelter:
Cutoff group changes under MPI
|
|
randomSPRNG.hpp
|
450
(21 years ago)
by mmeineke:
just little things like deleteing unused variables and such.
|
|
simulation_module.F90
|
1217
(20 years ago)
by gezelter:
Bug fix (fixes of skipList and neighbor list under MPI)
|
|
status_module.F90
|
648
(21 years ago)
by chuckv:
Finished most code for eam....
|
|
switch_module.F90
|
1151
(20 years ago)
by gezelter:
New module for fortran group-based switching function
|
|
timing.F90
|
892
(20 years ago)
by chuckv:
Fixes to profile code.
|
|
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.
|
|
wrappers.F90
|
657
(21 years ago)
by chuckv:
More bug fixes for eam.
|
