 ../
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obj/
|
400
(21 years ago)
by mmeineke:
*** empty log message ***
|
|
MPIobj/
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400
(21 years ago)
by mmeineke:
*** empty log message ***
|
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.
|
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TorsionExtensions.cpp
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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.
|
|
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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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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StreamTokenizer.cpp
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593
(20 years ago)
by gezelter:
Starting to worry about all the strtok() calls in our code
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StreamTokenizer.hpp
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593
(20 years ago)
by gezelter:
Starting to worry about all the strtok() calls in our code
|
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BondExtensions.cpp
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597
(20 years ago)
by mmeineke:
found a bug. Unit vectors were not being updated
|
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force_globals.F90
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648
(20 years ago)
by chuckv:
Finished most code for eam....
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|
status_module.F90
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648
(20 years ago)
by chuckv:
Finished most code for eam....
|
|
wrappers.F90
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657
(20 years ago)
by chuckv:
More bug fixes for eam.
|
|
Bend.cpp
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670
(20 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
|
|
Bond.cpp
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670
(20 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
|
|
SimState.hpp
|
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
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|
GhostBend.cpp
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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)
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config.h.in
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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
|
|
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.
|
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SimState.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.
|
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fForceField.h
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834
(20 years ago)
by gezelter:
Compatibility fixes
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mpiComponentPlan.h
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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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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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NPTi.cpp
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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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neighborLists.F90
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872
(20 years ago)
by chrisfen:
Fixed a bug in SimInfo ordering of radii
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mpiSimulation_module.F90
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883
(20 years ago)
by chuckv:
Added functions for simple profiling in fortran.
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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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timing.F90
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892
(20 years ago)
by chuckv:
Fixes to profile code.
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calc_eam.F90
|
898
(20 years ago)
by chuckv:
Attempting to increase performance by reducing spurious function calls
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calc_sticky_pair.F90
|
898
(20 years ago)
by chuckv:
Attempting to increase performance by reducing spurious function calls
|
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calc_gb.F90
|
898
(20 years ago)
by chuckv:
Attempting to increase performance by reducing spurious function calls
|
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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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simulation_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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fSimulation.h
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941
(20 years ago)
by gezelter:
Changes for adding direct charge-charge interactions (with switching function)
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atype_module.F90
|
941
(20 years ago)
by gezelter:
Changes for adding direct charge-charge interactions (with switching function)
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calc_dipole_dipole.F90
|
945
(20 years ago)
by gezelter:
More work for adding charges
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notifyCutoffs.F90
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945
(20 years ago)
by gezelter:
More work for adding charges
|
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mpiForceField.h
|
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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AbstractClasses.hpp
|
987
(20 years ago)
by tim:
revision of constraint for Nonlinear Optimization Model
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fortranWrapDefines.hpp
|
999
(20 years ago)
by chrisfen:
Substantial changes. OOPSE now has a working WATER.cpp forcefield and parser.
This involved changes to WATER.cpp and ForceFields amoung other files. One important
note: a hardwiring of LJ_rcut was made in calc_LJ_FF.F90. This will be removed on
the next commit...
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calc_reaction_field.F90
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999
(20 years ago)
by chrisfen:
Substantial changes. OOPSE now has a working WATER.cpp forcefield and parser.
This involved changes to WATER.cpp and ForceFields amoung other files. One important
note: a hardwiring of LJ_rcut was made in calc_LJ_FF.F90. This will be removed on
the next commit...
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LinearCons.cpp
|
1011
(20 years ago)
by tim:
*** empty log message ***
|
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SimpleBoundCons.cpp
|
1011
(20 years ago)
by tim:
*** empty log message ***
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LinearCons.hpp
|
1011
(20 years ago)
by tim:
*** empty log message ***
|
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SimpleBoundCons.hpp
|
1011
(20 years ago)
by tim:
*** empty log message ***
|
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Functor.hpp
|
1031
(20 years ago)
by tim:
Add some lines into global.cpp to make it work with energy minimization
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AllIntegrator.hpp
|
1032
(20 years ago)
by tim:
Add one more file into Makefile.in
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calc_LJ_FF.F90
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1041
(20 years ago)
by chrisfen:
Stripped out the hardwired LJ_rcut
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MinimizerParameterSet.hpp
|
1064
(20 years ago)
by tim:
Using inherit instead of compose to implement Minimizer
both versions are working
|
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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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SDMinimizer.cpp
|
1064
(20 years ago)
by tim:
Using inherit instead of compose to implement Minimizer
both versions are working
|
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OOPSEMinimizer.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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CGFamilyMinimizer.cpp
|
1064
(20 years ago)
by tim:
Using inherit instead of compose to implement Minimizer
both versions are working
|
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PRCG.cpp
|
1066
(20 years ago)
by tim:
*** empty log message ***
|
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StatWriter.cpp
|
1078
(20 years ago)
by tim:
add LARGEFILE_SOURCE64 macro to support large file
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ZConsWriter.cpp
|
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.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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ZConstraint.cpp
|
1093
(20 years ago)
by tim:
incorporate SMD into ZConstraint,it does not sound a good choice, next commit will seperate SMD and ZConstraint
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LJFF.cpp
|
1097
(20 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
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DUFF.cpp
|
1097
(20 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
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MatVec3.c
|
1097
(20 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
|
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Exclude.hpp
|
1097
(20 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
|
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ForceFields.cpp
|
1097
(20 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
|
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NPTf.cpp
|
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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SkipList.hpp
|
1097
(20 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
|
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NPT.cpp
|
1097
(20 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
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SRI.hpp
|
1097
(20 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
|
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ForceFields.hpp
|
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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DirectionalAtom.cpp
|
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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NPTxyz.cpp
|
1097
(20 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
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SimSetup.hpp
|
1108
(20 years ago)
by tim:
Change DumpWriter and InitFromFile
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Integrator.hpp
|
1108
(20 years ago)
by tim:
Change DumpWriter and InitFromFile
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mpiSimulation.hpp
|
1108
(20 years ago)
by tim:
Change DumpWriter and InitFromFile
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OOPSEMinimizer.cpp
|
1108
(20 years ago)
by tim:
Change DumpWriter and InitFromFile
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DumpWriter.cpp
|
1108
(20 years ago)
by tim:
Change DumpWriter and InitFromFile
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Molecule.hpp
|
1108
(20 years ago)
by tim:
Change DumpWriter and InitFromFile
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mpiSimulation.cpp
|
1108
(20 years ago)
by tim:
Change DumpWriter and InitFromFile
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InitializeFromFile.cpp
|
1113
(20 years ago)
by tim:
fix whole bunch of bugs :-)
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WATER.cpp
|
1113
(20 years ago)
by tim:
fix whole bunch of bugs :-)
|
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Molecule.cpp
|
1113
(20 years ago)
by tim:
fix whole bunch of bugs :-)
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do_Forces.F90
|
1113
(20 years ago)
by tim:
fix whole bunch of bugs :-)
|
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calc_charge_charge.F90
|
1113
(20 years ago)
by tim:
fix whole bunch of bugs :-)
|
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SimSetup.cpp
|
1116
(20 years ago)
by tim:
fix a bug in setting exclude list
|
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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
|
|
MatVec3.h
|
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
|
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Makefile.in
|
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
|
|
SimInfo.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
|
|
ZconsVisitor.cpp
|
1119
(20 years ago)
by tim:
Dump2XYZ is almost working except atoms in rigidbody are double counted
|
|
BaseVisitor.hpp
|
1119
(20 years ago)
by tim:
Dump2XYZ is almost working except atoms in rigidbody are double counted
|
|
DumpReader.cpp
|
1119
(20 years ago)
by tim:
Dump2XYZ is almost working except atoms in rigidbody are double counted
|
|
Make.dep
|
1119
(20 years ago)
by tim:
Dump2XYZ is almost working except atoms in rigidbody are double counted
|
|
RigidBody.cpp
|
1120
(20 years ago)
by tim:
fixed a bug in CompositeVisitor which cause the double counting problem
|
|
RigidBodyVisitor.cpp
|
1126
(20 years ago)
by tim:
DUMP2XYZ 0.99 version
|
|
Atom.cpp
|
1126
(20 years ago)
by tim:
DUMP2XYZ 0.99 version
|
|
Atom.hpp
|
1126
(20 years ago)
by tim:
DUMP2XYZ 0.99 version
|
|
CompositeVisitor.cpp
|
1126
(20 years ago)
by tim:
DUMP2XYZ 0.99 version
|
|
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.cpp
|
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
|
|
Thermo.cpp
|
1127
(20 years ago)
by tim:
fixed getCOMVel and velocitize at thermo
|
|
SimInfo.cpp
|
1127
(20 years ago)
by tim:
fixed getCOMVel and velocitize at thermo
|
|
Integrator.cpp
|
1127
(20 years ago)
by tim:
fixed getCOMVel and velocitize at thermo
|
|
NVT.cpp
|
1127
(20 years ago)
by tim:
fixed getCOMVel and velocitize at thermo
|
|
OtherVisitor.cpp
|
1127
(20 years ago)
by tim:
fixed getCOMVel and velocitize at thermo
|
|
Thermo.hpp
|
1127
(20 years ago)
by tim:
fixed getCOMVel and velocitize at thermo
|
