 ../
|
obj/
|
400
(22 years ago)
by mmeineke:
*** empty log message ***
|
|
MPIobj/
|
400
(22 years ago)
by mmeineke:
*** empty log message ***
|
wrappers.F90
|
657
(22 years ago)
by chuckv:
More bug fixes for eam.
|
|
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.
|
|
status_module.F90
|
648
(22 years ago)
by chuckv:
Finished most code for eam....
|
|
simulation_module.F90
|
747
(22 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
|
|
randomSPRNG.hpp
|
450
(22 years ago)
by mmeineke:
just little things like deleteing unused variables and such.
|
|
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.
|
|
notifyCutoffs.F90
|
669
(22 years ago)
by chuckv:
Bug fixes for eam...
|
|
neighborLists.F90
|
747
(22 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
|
|
mpiSimulation_module.F90
|
747
(22 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
|
|
mpiSimulation.hpp
|
422
(22 years ago)
by mmeineke:
finished updating SimSetup to initialize and use the new MPI division of labour, and Molecule class
|
|
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.
|
|
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.
|
|
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.
|
|
mpiComponentPlan.h
|
405
(22 years ago)
by gezelter:
MPI stuff for passing out molecules
|
|
fortranWrappers.hpp
|
631
(22 years ago)
by chuckv:
Added massive changes for eam....
|
|
fortranWrappers.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.
|
|
fortranWrapDefines.hpp
|
635
(22 years ago)
by gezelter:
Changes for SSD/E
|
|
force_globals.F90
|
648
(22 years ago)
by chuckv:
Finished most code for eam....
|
|
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.
|
|
fSimulation.h
|
626
(22 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.
|
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fInfo.c
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747
(22 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
|
|
fForceField.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.
|
|
do_Forces.F90
|
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.
|
|
definitions_module.F90
|
747
(22 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
|
|
config.h.in
|
747
(22 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
|
|
calc_sticky_pair.F90
|
730
(22 years ago)
by gezelter:
More fixes for stress tensor parallel bug.
|
|
calc_reaction_field.F90
|
730
(22 years ago)
by gezelter:
More fixes for stress tensor parallel bug.
|
|
calc_gb.F90
|
730
(22 years ago)
by gezelter:
More fixes for stress tensor parallel bug.
|
|
calc_eam.F90
|
801
(22 years ago)
by chuckv:
Fixed bug in calc_eam.
|
|
calc_dipole_dipole.F90
|
730
(22 years ago)
by gezelter:
More fixes for stress tensor parallel bug.
|
|
calc_LJ_FF.F90
|
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.
|
|
atype_module.F90
|
633
(22 years ago)
by chuckv:
fixed spelling issue
|
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ZConstraint.cpp
|
830
(22 years ago)
by gezelter:
fixes for compatibility
|
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ZConsWriter.hpp
|
699
(22 years ago)
by tim:
Tested MPI version of Z-Constraint Method
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ZConsWriter.cpp
|
830
(22 years ago)
by gezelter:
fixes for compatibility
|
|
TraPPE_ExFF.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.
|
|
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.
|
|
Torsion.cpp
|
670
(22 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
|
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Thermo.hpp
|
799
(22 years ago)
by mmeineke:
removed entahlpy from the statwriter and thermo.
|
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Thermo.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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StreamTokenizer.hpp
|
593
(22 years ago)
by gezelter:
Starting to worry about all the strtok() calls in our code
|
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StreamTokenizer.cpp
|
593
(22 years ago)
by gezelter:
Starting to worry about all the strtok() calls in our code
|
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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.
|
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SimState.hpp
|
670
(22 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
|
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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.
|
|
SimSetup.hpp
|
823
(22 years ago)
by mmeineke:
added routines for the sysbuilder to work with simSetup
|
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SimSetup.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.
|
|
SimInfo.hpp
|
823
(22 years ago)
by mmeineke:
added routines for the sysbuilder to work with simSetup
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SimInfo.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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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)
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ReadWrite.hpp
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830
(22 years ago)
by gezelter:
fixes for compatibility
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NVT.cpp
|
778
(22 years ago)
by mmeineke:
added NPT base class. NPTi is up to date. NPTf is not.
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NPTxyz.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.
|
|
NPTi.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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NPTf.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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NPT.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
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658
(22 years ago)
by tim:
Added Z constraint.
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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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Makefile.in
|
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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Make.dep
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780
(22 years ago)
by mmeineke:
Converted NPTf to work with the NPT base class.
Removed NPTfm and NPTim from cvs
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LJFF.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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Integrator.hpp
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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.
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Integrator.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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InitializeFromFile.cpp
|
830
(22 years ago)
by gezelter:
fixes for compatibility
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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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GenericData.hpp
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789
(22 years ago)
by mmeineke:
light change in syntax. no signifigant change.
|
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GenericData.cpp
|
787
(22 years ago)
by mmeineke:
cleaned things with gcc -Wall and g++ -Wall
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ForceFields.hpp
|
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.
|
|
ForceFields.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
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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.
|
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EAM_FF.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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DumpWriter.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.
|
|
DumpReader.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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DirectionalAtom.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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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.
|
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DUFF.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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BondExtensions.cpp
|
597
(22 years ago)
by mmeineke:
found a bug. Unit vectors were not being updated
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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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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.
|
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Bend.cpp
|
670
(22 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
|
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Atom.hpp
|
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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Atom.cpp
|
787
(22 years ago)
by mmeineke:
cleaned things with gcc -Wall and g++ -Wall
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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.
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AbstractClasses.hpp
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763
(22 years ago)
by tim:
add conserved quantity to statWriter
fix bug of vector wrapping at NPTi
|
