 ../
|
MPIobj/
|
400
(22 years ago)
by mmeineke:
*** empty log message ***
|
|
obj/
|
400
(22 years ago)
by mmeineke:
*** empty log message ***
|
AbstractClasses.hpp
|
837
(22 years ago)
by tim:
add chi and eta to the comment line of dump file.
|
|
AllIntegrator.hpp
|
812
(22 years ago)
by mmeineke:
added a new NPT integrator, NPTxyz. It scales the x, y, and z direction sepeartely. no box skew allowed.
|
|
Atom.cpp
|
787
(22 years ago)
by mmeineke:
cleaned things with gcc -Wall and g++ -Wall
|
|
Atom.hpp
|
878
(21 years ago)
by gezelter:
Changes for gradients (to do minimizations)
|
|
Bend.cpp
|
670
(22 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
|
|
BendExtensions.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.
|
|
Bond.cpp
|
670
(22 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
|
|
BondExtensions.cpp
|
597
(22 years ago)
by mmeineke:
found a bug. Unit vectors were not being updated
|
|
DUFF.cpp
|
950
(21 years ago)
by mmeineke:
fixed an struct mismatch error in the mpi initialization of the AtomStruct
|
|
DipoleTestFF.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.
|
|
DirectionalAtom.cpp
|
878
(21 years ago)
by gezelter:
Changes for gradients (to do minimizations)
|
|
DumpReader.cpp
|
847
(22 years ago)
by mmeineke:
added template stuff to the Maikefile template
little changes to some printf format statements
|
|
DumpWriter.cpp
|
952
(21 years ago)
by tim:
fix a bug in creating eor file
|
|
EAM_FF.cpp
|
952
(21 years ago)
by tim:
fix a bug in creating eor file
|
|
Exclude.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.
|
|
Exclude.hpp
|
435
(22 years ago)
by mmeineke:
fixed a bug where the Excludes were not being created properly
|
|
ForceFields.cpp
|
892
(21 years ago)
by chuckv:
Fixes to profile code.
|
|
ForceFields.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.
|
|
Functor.hpp
|
939
(21 years ago)
by tim:
*** empty log message ***
|
|
GenericData.cpp
|
787
(22 years ago)
by mmeineke:
cleaned things with gcc -Wall and g++ -Wall
|
|
GenericData.hpp
|
837
(22 years ago)
by tim:
add chi and eta to the comment line of dump file.
|
|
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)
|
|
InitializeFromFile.cpp
|
911
(21 years ago)
by mmeineke:
refixed the NVT readin XS state bug.
|
|
Integrator.cpp
|
929
(21 years ago)
by tim:
Merge the code of writeFinal and writeDump;
Adding sortingIndex into DumpWriter;
Fix a bug of writing last frame twice in integrator
|
|
Integrator.hpp
|
857
(21 years ago)
by mmeineke:
moved the velocity scale matrix calculation outside of the atom loop in the NPT family of integrators.
|
|
LJFF.cpp
|
941
(21 years ago)
by gezelter:
Changes for adding direct charge-charge interactions (with switching function)
|
|
Make.dep
|
940
(21 years ago)
by gezelter:
Some changes for new MPI organization and direct charge-charge interactions
|
|
Makefile.in
|
940
(21 years ago)
by gezelter:
Some changes for new MPI organization and direct charge-charge interactions
|
|
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.
|
|
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.
|
|
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.
|
|
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
|
|
ReadWrite.hpp
|
936
(21 years ago)
by tim:
open and close the eor file whenever it is used instead of rewinding it
|
|
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
|
941
(21 years ago)
by gezelter:
Changes for adding direct charge-charge interactions (with switching function)
|
|
SimInfo.hpp
|
941
(21 years ago)
by gezelter:
Changes for adding direct charge-charge interactions (with switching function)
|
|
SimSetup.cpp
|
859
(21 years ago)
by mmeineke:
reordered the rcut/ecr/boxSize initialization
removed the rcut/ecr shrink and grow algorithm. the simulation will now exit when it runs into rcut or ecr.
|
|
SimSetup.hpp
|
823
(22 years ago)
by mmeineke:
added routines for the sysbuilder to work with simSetup
|
|
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
|
|
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
(22 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
|
941
(21 years ago)
by gezelter:
Changes for adding direct charge-charge interactions (with switching function)
|
|
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
|
900
(21 years ago)
by chuckv:
Making do_Forces a little more sane
|
|
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
|
901
(21 years ago)
by chuckv:
performance fixes in the dipole dipole and reaction field code
|
|
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
|
946
(21 years ago)
by gezelter:
changes for charge charge interactions
|
|
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
|
941
(21 years ago)
by gezelter:
Changes for adding direct charge-charge interactions (with switching function)
|
|
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
|
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.
|
|
mpiForceField.h
|
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.
|
|
mpiSimulation.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.
|
|
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.
|
|
mpiSimulation_module.F90
|
883
(21 years ago)
by chuckv:
Added functions for simple profiling in fortran.
|
|
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
|
|
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.
|
|
simulation_module.F90
|
941
(21 years ago)
by gezelter:
Changes for adding direct charge-charge interactions (with switching function)
|
|
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.
|
