 ../
|
MPIobj/
|
400
(21 years ago)
by mmeineke:
*** empty log message ***
|
|
obj/
|
400
(21 years ago)
by mmeineke:
*** empty log message ***
|
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.
|
|
mpiForceField.c
|
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.
|
|
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.
|
|
Linux_ifc_machdep.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.
|
|
fForceField.h
|
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.
|
|
mpiForceField.h
|
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.
|
|
randomSPRNG.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.
|
|
DipoleTestFF.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.
|
|
mpiComponentPlan.h
|
405
(21 years ago)
by gezelter:
MPI stuff for passing out molecules
|
|
mpiSimulation.hpp
|
422
(21 years ago)
by mmeineke:
finished updating SimSetup to initialize and use the new MPI division of labour, and Molecule class
|
|
Exclude.hpp
|
435
(21 years ago)
by mmeineke:
fixed a bug where the Excludes were not being created properly
|
|
BendExtensions.cpp
|
438
(21 years ago)
by chuckv:
Fixes in MPI force calc and in Trappe_Ex parsing.
|
|
Exclude.cpp
|
438
(21 years ago)
by chuckv:
Fixes in MPI force calc and in Trappe_Ex parsing.
|
|
mpiSimulation.cpp
|
447
(21 years ago)
by mmeineke:
fixed some small things with simError.h
|
|
randomSPRNG.hpp
|
450
(21 years ago)
by mmeineke:
just little things like deleteing unused variables and such.
|
|
StatWriter.cpp
|
484
(21 years ago)
by gezelter:
Added volume and enthalpy to status file
|
|
TraPPE_ExFF.cpp
|
542
(21 years ago)
by mmeineke:
currently modifiying Symplectic to become the basic integrator.
|
|
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
|
|
BondExtensions.cpp
|
597
(20 years ago)
by mmeineke:
found a bug. Unit vectors were not being updated
|
|
calc_gb.F90
|
611
(20 years ago)
by gezelter:
Fixing pressure tensor
|
|
Thermo.cpp
|
614
(20 years ago)
by mmeineke:
fixed some bugs, Changed entry_plug to info where appropriate
|
|
SRI.hpp
|
614
(20 years ago)
by mmeineke:
fixed some bugs, Changed entry_plug to info where appropriate
|
|
Thermo.hpp
|
614
(20 years ago)
by mmeineke:
fixed some bugs, Changed entry_plug to info where appropriate
|
|
fSimulation.h
|
626
(20 years ago)
by mmeineke:
Changed how cutoffs were handled from C. Now notifyCutoffs in Fortran notifies those who need the information of any changes to cutoffs.
|
|
calc_dipole_dipole.F90
|
626
(20 years ago)
by mmeineke:
Changed how cutoffs were handled from C. Now notifyCutoffs in Fortran notifies those who need the information of any changes to cutoffs.
|
|
calc_LJ_FF.F90
|
626
(20 years ago)
by mmeineke:
Changed how cutoffs were handled from C. Now notifyCutoffs in Fortran notifies those who need the information of any changes to cutoffs.
|
|
calc_reaction_field.F90
|
626
(20 years ago)
by mmeineke:
Changed how cutoffs were handled from C. Now notifyCutoffs in Fortran notifies those who need the information of any changes to cutoffs.
|
|
mpiSimulation_module.F90
|
631
(20 years ago)
by chuckv:
Added massive changes for eam....
|
|
LJFF.cpp
|
631
(20 years ago)
by chuckv:
Added massive changes for eam....
|
|
fortranWrappers.cpp
|
631
(20 years ago)
by chuckv:
Added massive changes for eam....
|
|
fortranWrappers.hpp
|
631
(20 years ago)
by chuckv:
Added massive changes for eam....
|
|
fInfo.c
|
632
(20 years ago)
by chuckv:
added info module
|
|
atype_module.F90
|
633
(20 years ago)
by chuckv:
fixed spelling issue
|
|
fortranWrapDefines.hpp
|
635
(20 years ago)
by gezelter:
Changes for SSD/E
|
|
calc_sticky_pair.F90
|
636
(20 years ago)
by gezelter:
Fixes for SSD/E
|
|
AbstractClasses.hpp
|
645
(20 years ago)
by tim:
*** empty log message ***
|
|
simulation_module.F90
|
648
(20 years ago)
by chuckv:
Finished most code for eam....
|
|
force_globals.F90
|
648
(20 years ago)
by chuckv:
Finished most code for eam....
|
|
status_module.F90
|
648
(20 years ago)
by chuckv:
Finished most code for eam....
|
|
DumpReader.cpp
|
656
(20 years ago)
by mmeineke:
working on the props code
|
|
ForceFields.hpp
|
657
(20 years ago)
by chuckv:
More bug fixes for eam.
|
|
wrappers.F90
|
657
(20 years ago)
by chuckv:
More bug fixes for eam.
|
|
ReadWrite.hpp
|
657
(20 years ago)
by chuckv:
More bug fixes for eam.
|
|
ZConsWriter.hpp
|
658
(20 years ago)
by tim:
Added Z constraint.
|
|
NPTim.cpp
|
658
(20 years ago)
by tim:
Added Z constraint.
|
|
ZConsWriter.cpp
|
658
(20 years ago)
by tim:
Added Z constraint.
|
|
NPTfm.cpp
|
658
(20 years ago)
by tim:
Added Z constraint.
|
|
Molecule.cpp
|
658
(20 years ago)
by tim:
Added Z constraint.
|
|
Molecule.hpp
|
658
(20 years ago)
by tim:
Added Z constraint.
|
|
AllIntegrator.hpp
|
658
(20 years ago)
by tim:
Added Z constraint.
|
|
NPTf.cpp
|
658
(20 years ago)
by tim:
Added Z constraint.
|
|
NPTi.cpp
|
658
(20 years ago)
by tim:
Added Z constraint.
|
|
NVT.cpp
|
658
(20 years ago)
by tim:
Added Z constraint.
|
|
notifyCutoffs.F90
|
669
(20 years ago)
by chuckv:
Bug fixes for eam...
|
|
DumpWriter.cpp
|
670
(20 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
|
|
Bend.cpp
|
670
(20 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
|
|
ForceFields.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
|
|
SimState.cpp
|
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
|
|
GhostBend.cpp
|
670
(20 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
|
|
Makefile
|
671
(20 years ago)
by mmeineke:
fixed a deprcated instance of Atom::setZ and Atom::getZ in ZConstaint.
|
|
calc_eam.F90
|
673
(20 years ago)
by chuckv:
EAM works...... Neighbor list also works.....
|
|
do_Forces.F90
|
673
(20 years ago)
by chuckv:
EAM works...... Neighbor list also works.....
|
|
EAM_FF.cpp
|
673
(20 years ago)
by chuckv:
EAM works...... Neighbor list also works.....
|
|
neighborLists.F90
|
673
(20 years ago)
by chuckv:
EAM works...... Neighbor list also works.....
|
|
SimInfo.hpp
|
675
(20 years ago)
by mmeineke:
Added zConstraint into the BASS language syntax.
|
|
Integrator.cpp
|
677
(20 years ago)
by tim:
added method of moving zconstraint molecules to specified positions
|
|
GenericData.hpp
|
682
(20 years ago)
by tim:
added harmonical potential to z-constraint method
|
|
GenericData.cpp
|
682
(20 years ago)
by tim:
added harmonical potential to z-constraint method
|
|
ZConstraint.cpp
|
682
(20 years ago)
by tim:
added harmonical potential to z-constraint method
|
|
Integrator.hpp
|
682
(20 years ago)
by tim:
added harmonical potential to z-constraint method
|
|
SimSetup.hpp
|
682
(20 years ago)
by tim:
added harmonical potential to z-constraint method
|
|
Atom.hpp
|
689
(20 years ago)
by tim:
debugging globals
|
|
InitializeFromFile.cpp
|
690
(20 years ago)
by mmeineke:
fixed a really annoying bug in Directional Atom, where mu was getting written to pseudorandom memory location.
|
|
Atom.cpp
|
690
(20 years ago)
by mmeineke:
fixed a really annoying bug in Directional Atom, where mu was getting written to pseudorandom memory location.
|
|
SimInfo.cpp
|
690
(20 years ago)
by mmeineke:
fixed a really annoying bug in Directional Atom, where mu was getting written to pseudorandom memory location.
|
|
DirectionalAtom.cpp
|
690
(20 years ago)
by mmeineke:
fixed a really annoying bug in Directional Atom, where mu was getting written to pseudorandom memory location.
|
|
DUFF.cpp
|
690
(20 years ago)
by mmeineke:
fixed a really annoying bug in Directional Atom, where mu was getting written to pseudorandom memory location.
|
|
SimSetup.cpp
|
690
(20 years ago)
by mmeineke:
fixed a really annoying bug in Directional Atom, where mu was getting written to pseudorandom memory location.
|
