 ../
|
obj/
|
400
(22 years ago)
by mmeineke:
*** empty log message ***
|
|
MPIobj/
|
400
(22 years ago)
by mmeineke:
*** empty log message ***
|
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.
|
|
Bend.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.
|
|
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.
|
|
force_globals.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.
|
|
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.
|
|
Linux_ifc_machdep.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.
|
|
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.
|
|
Bond.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.
|
|
fSimulation.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.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.
|
|
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.
|
|
Torsion.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.
|
|
TraPPEFF.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.
|
|
BondExtensions.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.
|
|
randomSPRNG.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.
|
|
DipoleTestFF.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.
|
|
GhostBend.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.
|
|
ReadWrite.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.
|
|
f_verlet_constrained.F90
|
389
(22 years ago)
by mmeineke:
fixed bug where short range interactions were not being calculated.
removed some debug print statements
|
|
mpiComponentPlan.h
|
405
(22 years ago)
by gezelter:
MPI stuff for passing out molecules
|
|
Atom.cpp
|
413
(22 years ago)
by mmeineke:
fixed a couple of the "static" bugs in Atom and Exclude
|
|
Atom.hpp
|
413
(22 years ago)
by mmeineke:
fixed a couple of the "static" bugs in Atom and Exclude
|
|
DirectionalAtom.cpp
|
414
(22 years ago)
by mmeineke:
the skeleton for making the molecules is in place. ForceField needs to be updated next.
|
|
mpiSimulation.hpp
|
422
(22 years ago)
by mmeineke:
finished updating SimSetup to initialize and use the new MPI division of labour, and Molecule class
|
|
ForceFields.hpp
|
424
(22 years ago)
by mmeineke:
fixing some compile time bugs
|
|
SimSetup.hpp
|
424
(22 years ago)
by mmeineke:
fixing some compile time bugs
|
|
AbstractClasses.hpp
|
424
(22 years ago)
by mmeineke:
fixing some compile time bugs
|
|
Exclude.hpp
|
435
(22 years ago)
by mmeineke:
fixed a bug where the Excludes were not being created properly
|
|
SRI.hpp
|
435
(22 years ago)
by mmeineke:
fixed a bug where the Excludes were not being created properly
|
|
BendExtensions.cpp
|
438
(22 years ago)
by chuckv:
Fixes in MPI force calc and in Trappe_Ex parsing.
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Exclude.cpp
|
438
(22 years ago)
by chuckv:
Fixes in MPI force calc and in Trappe_Ex parsing.
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mpiSimulation_module.F90
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441
(22 years ago)
by chuckv:
more bug fixes....
|
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InitializeFromFile.cpp
|
447
(22 years ago)
by mmeineke:
fixed some small things with simError.h
|
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mpiSimulation.cpp
|
447
(22 years ago)
by mmeineke:
fixed some small things with simError.h
|
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randomSPRNG.hpp
|
450
(22 years ago)
by mmeineke:
just little things like deleteing unused variables and such.
|
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fortranWrappers.hpp
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461
(22 years ago)
by gezelter:
bug fixes to fortran wrappers
|
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wrappers.F90
|
462
(22 years ago)
by gezelter:
bug fixes for compilation
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fortranWrappers.cpp
|
462
(22 years ago)
by gezelter:
bug fixes for compilation
|
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atype_module.F90
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462
(22 years ago)
by gezelter:
bug fixes for compilation
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LJ_FF.cpp
|
463
(22 years ago)
by gezelter:
Bug fixes for simulation module rewrites
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TraPPE_ExFF.cpp
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463
(22 years ago)
by gezelter:
Bug fixes for simulation module rewrites
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Integrator.hpp
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466
(22 years ago)
by gezelter:
Added ExtendedSystem infrastructure for NPT and NVT calculations
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Makefile
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466
(22 years ago)
by gezelter:
Added ExtendedSystem infrastructure for NPT and NVT calculations
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neighborLists.F90
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480
(22 years ago)
by chuckv:
Moved expand neighborlist to init_FF.
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DumpWriter.cpp
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483
(22 years ago)
by gezelter:
fixes for NPT and NVT
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SimInfo.hpp
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483
(22 years ago)
by gezelter:
fixes for NPT and NVT
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fortranWrapDefines.hpp
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483
(22 years ago)
by gezelter:
fixes for NPT and NVT
|
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calc_sticky_pair.F90
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483
(22 years ago)
by gezelter:
fixes for NPT and NVT
|
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SimInfo.cpp
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483
(22 years ago)
by gezelter:
fixes for NPT and NVT
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simulation_module.F90
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483
(22 years ago)
by gezelter:
fixes for NPT and NVT
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calc_LJ_FF.F90
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483
(22 years ago)
by gezelter:
fixes for NPT and NVT
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Verlet.cpp
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483
(22 years ago)
by gezelter:
fixes for NPT and NVT
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calc_gb.F90
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483
(22 years ago)
by gezelter:
fixes for NPT and NVT
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calc_reaction_field.F90
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483
(22 years ago)
by gezelter:
fixes for NPT and NVT
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ForceFields.cpp
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484
(22 years ago)
by gezelter:
Added volume and enthalpy to status file
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StatWriter.cpp
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484
(22 years ago)
by gezelter:
Added volume and enthalpy to status file
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Thermo.hpp
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484
(22 years ago)
by gezelter:
Added volume and enthalpy to status file
|
|
Thermo.cpp
|
486
(22 years ago)
by mmeineke:
fixed a bug in symplectic, where presure was only being calculated the first time through.
|
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Symplectic.cpp
|
486
(22 years ago)
by mmeineke:
fixed a bug in symplectic, where presure was only being calculated the first time through.
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calc_dipole_dipole.F90
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486
(22 years ago)
by mmeineke:
fixed a bug in symplectic, where presure was only being calculated the first time through.
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do_Forces.F90
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486
(22 years ago)
by mmeineke:
fixed a bug in symplectic, where presure was only being calculated the first time through.
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ExtendedSystem.hpp
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488
(22 years ago)
by gezelter:
Working on ConstantStress
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ExtendedSystem.cpp
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488
(22 years ago)
by gezelter:
Working on ConstantStress
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Molecule.hpp
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489
(22 years ago)
by mmeineke:
added a globalIndex counter to Molecule
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Molecule.cpp
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489
(22 years ago)
by mmeineke:
added a globalIndex counter to Molecule
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SimSetup.cpp
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489
(22 years ago)
by mmeineke:
added a globalIndex counter to Molecule
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