 ../
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MPIobj/
|
400
(22 years ago)
by mmeineke:
*** empty log message ***
|
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obj/
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400
(22 years ago)
by mmeineke:
*** empty log message ***
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AbstractClasses.hpp
|
987
(21 years ago)
by tim:
revision of constraint for Nonlinear Optimization Model
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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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Atom.cpp
|
999
(21 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...
|
|
Atom.hpp
|
999
(21 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...
|
|
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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BendExtensions.cpp
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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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Bond.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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BondExtensions.cpp
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597
(22 years ago)
by mmeineke:
found a bug. Unit vectors were not being updated
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CGFamilyMinimizer.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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DUFF.cpp
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976
(21 years ago)
by chrisfen:
Corrected spelling in several directories, and stated WATER.cpp
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DipoleTestFF.cpp
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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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DirectionalAtom.cpp
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1046
(21 years ago)
by tim:
single version of energy minimization is working.
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DumpReader.cpp
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1074
(21 years ago)
by tim:
Adding zsub, a program which can be used to replace atom type for zconstraint into OOPSE
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DumpWriter.cpp
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1000
(21 years ago)
by tim:
using class Minimizer1D derived from MinimizerBase instead of a functor to do line seach
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EAM_FF.cpp
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976
(21 years ago)
by chrisfen:
Corrected spelling in several directories, and stated WATER.cpp
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Exclude.cpp
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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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Exclude.hpp
|
435
(22 years ago)
by mmeineke:
fixed a bug where the Excludes were not being created properly
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ForceFields.cpp
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892
(21 years ago)
by chuckv:
Fixes to profile code.
|
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ForceFields.hpp
|
999
(21 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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Functor.hpp
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1031
(21 years ago)
by tim:
Add some lines into global.cpp to make it work with energy minimization
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GenericData.cpp
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787
(22 years ago)
by mmeineke:
cleaned things with gcc -Wall and g++ -Wall
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GenericData.hpp
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837
(22 years ago)
by tim:
add chi and eta to the comment line of dump file.
|
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GhostBend.cpp
|
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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InitializeFromFile.cpp
|
911
(21 years ago)
by mmeineke:
refixed the NVT readin XS state bug.
|
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Integrator.cpp
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1057
(21 years ago)
by tim:
adding function shakeF in order to remove the constraint force along bond direction
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Integrator.hpp
|
1064
(21 years ago)
by tim:
Using inherit instead of compose to implement Minimizer
both versions are working
|
|
LJFF.cpp
|
976
(21 years ago)
by chrisfen:
Corrected spelling in several directories, and stated WATER.cpp
|
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LinearCons.cpp
|
1011
(21 years ago)
by tim:
*** empty log message ***
|
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LinearCons.hpp
|
1011
(21 years ago)
by tim:
*** empty log message ***
|
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Make.dep
|
998
(21 years ago)
by gezelter:
member list fixes for rigid bodies
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Makefile.in
|
1074
(21 years ago)
by tim:
Adding zsub, a program which can be used to replace atom type for zconstraint into OOPSE
|
|
MinimizerParameterSet.hpp
|
1064
(21 years ago)
by tim:
Using inherit instead of compose to implement Minimizer
both versions are working
|
|
Molecule.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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Molecule.hpp
|
658
(22 years ago)
by tim:
Added Z constraint.
|
|
NPT.cpp
|
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
|
857
(21 years ago)
by mmeineke:
moved the velocity scale matrix calculation outside of the atom loop in the NPT family of integrators.
|
|
NPTi.cpp
|
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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NPTxyz.cpp
|
857
(21 years ago)
by mmeineke:
moved the velocity scale matrix calculation outside of the atom loop in the NPT family of integrators.
|
|
NVT.cpp
|
855
(21 years ago)
by mmeineke:
added the following parameters to BASS:
* useInitialExtendedSystemState
* orthoBoxTolerance
* useIntiTime => useInitialTime
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OOPSEMinimizer.cpp
|
1074
(21 years ago)
by tim:
Adding zsub, a program which can be used to replace atom type for zconstraint into OOPSE
|
|
OOPSEMinimizer.hpp
|
1064
(21 years ago)
by tim:
Using inherit instead of compose to implement Minimizer
both versions are working
|
|
PRCG.cpp
|
1066
(21 years ago)
by tim:
*** empty log message ***
|
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ReadWrite.hpp
|
1074
(21 years ago)
by tim:
Adding zsub, a program which can be used to replace atom type for zconstraint into OOPSE
|
|
SDMinimizer.cpp
|
1064
(21 years ago)
by tim:
Using inherit instead of compose to implement Minimizer
both versions are working
|
|
SRI.hpp
|
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)
|
|
SimInfo.cpp
|
1031
(21 years ago)
by tim:
Add some lines into global.cpp to make it work with energy minimization
|
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SimInfo.hpp
|
1064
(21 years ago)
by tim:
Using inherit instead of compose to implement Minimizer
both versions are working
|
|
SimSetup.cpp
|
1066
(21 years ago)
by tim:
*** empty log message ***
|
|
SimSetup.hpp
|
1031
(21 years ago)
by tim:
Add some lines into global.cpp to make it work with energy minimization
|
|
SimState.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.
|
|
SimState.hpp
|
670
(22 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
|
|
SimpleBoundCons.cpp
|
1011
(21 years ago)
by tim:
*** empty log message ***
|
|
SimpleBoundCons.hpp
|
1011
(21 years ago)
by tim:
*** empty log message ***
|
|
StatWriter.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.
|
|
StreamTokenizer.cpp
|
593
(22 years ago)
by gezelter:
Starting to worry about all the strtok() calls in our code
|
|
StreamTokenizer.hpp
|
593
(22 years ago)
by gezelter:
Starting to worry about all the strtok() calls in our code
|
|
Thermo.cpp
|
853
(21 years ago)
by mmeineke:
did a merge by hand from the new-templateless branch to the main trunk.
bug Fixes include:
* fixed the switching function from ortho to non-ortho box.
!!!!! THis was responsible for all of the sudden deaths we saw.
* some formating in the string when we write out the extended system state.
* added NPT.cpp to the makefile.in
|
|
Thermo.hpp
|
799
(22 years ago)
by mmeineke:
removed entahlpy from the statwriter and thermo.
|
|
Torsion.cpp
|
670
(22 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
|
|
TorsionExtensions.cpp
|
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.
|
|
TraPPE_ExFF.cpp
|
976
(21 years ago)
by chrisfen:
Corrected spelling in several directories, and stated WATER.cpp
|
|
Utility.cpp
|
1064
(21 years ago)
by tim:
Using inherit instead of compose to implement Minimizer
both versions are working
|
|
Utility.hpp
|
1064
(21 years ago)
by tim:
Using inherit instead of compose to implement Minimizer
both versions are working
|
|
WATER.cpp
|
999
(21 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...
|
|
ZConsReader.cpp
|
1074
(21 years ago)
by tim:
Adding zsub, a program which can be used to replace atom type for zconstraint into OOPSE
|
|
ZConsReader.hpp
|
1074
(21 years ago)
by tim:
Adding zsub, a program which can be used to replace atom type for zconstraint into OOPSE
|
|
ZConsWriter.cpp
|
830
(22 years ago)
by gezelter:
fixes for compatibility
|
|
ZConsWriter.hpp
|
699
(22 years ago)
by tim:
Tested MPI version of Z-Constraint Method
|
|
ZConstraint.cpp
|
830
(22 years ago)
by gezelter:
fixes for compatibility
|
|
atype_module.F90
|
941
(21 years ago)
by gezelter:
Changes for adding direct charge-charge interactions (with switching function)
|
|
calc_LJ_FF.F90
|
1041
(21 years ago)
by chrisfen:
Stripped out the hardwired LJ_rcut
|
|
calc_charge_charge.F90
|
945
(21 years ago)
by gezelter:
More work for adding charges
|
|
calc_dipole_dipole.F90
|
945
(21 years ago)
by gezelter:
More work for adding charges
|
|
calc_eam.F90
|
898
(21 years ago)
by chuckv:
Attempting to increase performance by reducing spurious function calls
|
|
calc_gb.F90
|
898
(21 years ago)
by chuckv:
Attempting to increase performance by reducing spurious function calls
|
|
calc_reaction_field.F90
|
999
(21 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...
|
|
calc_sticky_pair.F90
|
898
(21 years ago)
by chuckv:
Attempting to increase performance by reducing spurious function calls
|
|
config.h.in
|
747
(22 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
|
|
definitions_module.F90
|
747
(22 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
|
|
do_Forces.F90
|
999
(21 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...
|
|
fForceField.h
|
834
(22 years ago)
by gezelter:
Compatibility fixes
|
|
fInfo.c
|
747
(22 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
|
|
fSimulation.h
|
941
(21 years ago)
by gezelter:
Changes for adding direct charge-charge interactions (with switching function)
|
|
forceFactory.hpp
|
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.
|
|
force_globals.F90
|
648
(22 years ago)
by chuckv:
Finished most code for eam....
|
|
fortranWrapDefines.hpp
|
999
(21 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...
|
|
fortranWrappers.cpp
|
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.
|
|
fortranWrappers.hpp
|
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.
|
|
mdProfile.cpp
|
892
(21 years ago)
by chuckv:
Fixes to profile code.
|
|
mdProfile.hpp
|
884
(21 years ago)
by mmeineke:
added some profile functionality
|
|
mpiComponentPlan.h
|
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.
|
|
mpiForceField.c
|
976
(21 years ago)
by chrisfen:
Corrected spelling in several directories, and stated WATER.cpp
|
|
mpiForceField.h
|
976
(21 years ago)
by chrisfen:
Corrected spelling in several directories, and stated WATER.cpp
|
|
mpiSimulation.cpp
|
989
(21 years ago)
by gezelter:
More BASS changes to do new rigidBody scheme
a copy of WATER.cpp from this morning
|
|
mpiSimulation.hpp
|
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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mpiSimulation_module.F90
|
883
(21 years ago)
by chuckv:
Added functions for simple profiling in fortran.
|
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neighborLists.F90
|
872
(21 years ago)
by chrisfen:
Fixed a bug in SimInfo ordering of radii
|
|
notifyCutoffs.F90
|
945
(21 years ago)
by gezelter:
More work for adding charges
|
|
oopseMPI_module.F90
|
940
(21 years ago)
by gezelter:
Some changes for new MPI organization and direct charge-charge interactions
|
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randomSPRNG.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.
|
|
randomSPRNG.hpp
|
450
(22 years ago)
by mmeineke:
just little things like deleteing unused variables and such.
|
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simulation_module.F90
|
941
(21 years ago)
by gezelter:
Changes for adding direct charge-charge interactions (with switching function)
|
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status_module.F90
|
648
(22 years ago)
by chuckv:
Finished most code for eam....
|
|
timing.F90
|
892
(21 years ago)
by chuckv:
Fixes to profile code.
|
|
vector_class.F90
|
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.
|
|
wrappers.F90
|
657
(22 years ago)
by chuckv:
More bug fixes for eam.
|
