 ../
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AbstractClasses.hpp
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362
(21 years ago)
by mmeineke:
shed implementation of the Fortran interfaces.
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Atom.hpp
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370
(21 years ago)
by mmeineke:
*** empty log message ***
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Bend.cpp
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270
(21 years ago)
by mmeineke:
added libmdCode and a couple help scripts
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BendExtensions.cpp
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270
(21 years ago)
by mmeineke:
added libmdCode and a couple help scripts
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Bond.cpp
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270
(21 years ago)
by mmeineke:
added libmdCode and a couple help scripts
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BondExtensions.cpp
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270
(21 years ago)
by mmeineke:
added libmdCode and a couple help scripts
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DipoleTestFF.cpp
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270
(21 years ago)
by mmeineke:
added libmdCode and a couple help scripts
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DirectionalAtom.cpp
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348
(21 years ago)
by mmeineke:
mostly compiles. interface twixt c and fortran is broken. (c needs to be brought up to date with fortran.)
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DumpWriter.cpp
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270
(21 years ago)
by mmeineke:
added libmdCode and a couple help scripts
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ForceFields.cpp
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370
(21 years ago)
by mmeineke:
*** empty log message ***
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ForceFields.hpp
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362
(21 years ago)
by mmeineke:
shed implementation of the Fortran interfaces.
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GhostBend.cpp
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367
(21 years ago)
by mmeineke:
*** empty log message ***
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InitializeFromFile.cpp
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270
(21 years ago)
by mmeineke:
added libmdCode and a couple help scripts
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Integrator.hpp
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271
(21 years ago)
by mmeineke:
working on getting this distribution working
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LJ_FF.cpp
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367
(21 years ago)
by mmeineke:
*** empty log message ***
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Linux_ifc_machdep.F90
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275
(21 years ago)
by mmeineke:
libmdCode builds.
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Makefile.am
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373
(21 years ago)
by mmeineke:
fixed a bug in the torsions.
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Molecule.hpp
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271
(21 years ago)
by mmeineke:
working on getting this distribution working
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ReadWrite.hpp
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270
(21 years ago)
by mmeineke:
added libmdCode and a couple help scripts
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SRI.hpp
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311
(21 years ago)
by mmeineke:
finished adding the ghostBend into the TraPPE_Ex force Field
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SimInfo.cpp
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375
(21 years ago)
by chuckv:
more bug fixes...
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SimInfo.hpp
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367
(21 years ago)
by mmeineke:
*** empty log message ***
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SimSetup.cpp
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368
(21 years ago)
by chuckv:
Fixed bugs. Single version now runs w/o segfault. Still a conservation of energy bug.
do_Forces.F90: Fixed pot not being passed to do_pair.
neighborLists.F90: Fixed bugs in checkNeighborLists
atype_module.F90: Fixed bug with allocating atypes on each new_atype call.Now checks to see if atypes is null, then calles initialize(16).
vector_class.F90: Fixed some bugs with how MatchList was being allocated.
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SimSetup.hpp
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365
(21 years ago)
by mmeineke:
some initial bug fixes
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StatWriter.cpp
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270
(21 years ago)
by mmeineke:
added libmdCode and a couple help scripts
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Symplectic.cpp
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365
(21 years ago)
by mmeineke:
some initial bug fixes
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Thermo.cpp
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370
(21 years ago)
by mmeineke:
*** empty log message ***
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Thermo.hpp
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271
(21 years ago)
by mmeineke:
working on getting this distribution working
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Torsion.cpp
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270
(21 years ago)
by mmeineke:
added libmdCode and a couple help scripts
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TorsionExtensions.cpp
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270
(21 years ago)
by mmeineke:
added libmdCode and a couple help scripts
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TraPPEFF.cpp
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270
(21 years ago)
by mmeineke:
added libmdCode and a couple help scripts
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TraPPE_ExFF.cpp
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376
(21 years ago)
by chuckv:
Bug fixes in TraPPE.
calc_LJ_FF.F90: Removed print lines.
TraPPE_ExFF.cpp: Fixed so idents are being set.
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Verlet.cpp
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365
(21 years ago)
by mmeineke:
some initial bug fixes
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atype_module.F90
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371
(21 years ago)
by chuckv:
Fixed bugs in atype_module.F90
atype_module.F90:new_atype: status was reused for force field checks, created
new variable FFcheckStatus to be result of FF checks.
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calc_LJ_FF.F90
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376
(21 years ago)
by chuckv:
Bug fixes in TraPPE.
calc_LJ_FF.F90: Removed print lines.
TraPPE_ExFF.cpp: Fixed so idents are being set.
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calc_dipole_dipole.F90
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361
(21 years ago)
by gezelter:
getNlocal no longer in force_globals
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calc_gb.F90
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364
(21 years ago)
by gezelter:
added GB
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calc_reaction_field.F90
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361
(21 years ago)
by gezelter:
getNlocal no longer in force_globals
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calc_sticky_pair.F90
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361
(21 years ago)
by gezelter:
getNlocal no longer in force_globals
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do_Forces.F90
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375
(21 years ago)
by chuckv:
more bug fixes...
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fForceField.h
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357
(21 years ago)
by mmeineke:
working on the fortran init ForceField interface.
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fSimulation.h
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329
(21 years ago)
by gezelter:
Stick a fork in it. It's rare.
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f_verlet_constrained.F90
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372
(21 years ago)
by gezelter:
Working on the Makefile
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forceFactory.hpp
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270
(21 years ago)
by mmeineke:
added libmdCode and a couple help scripts
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force_globals.F90
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361
(21 years ago)
by gezelter:
getNlocal no longer in force_globals
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fortranWrapDefines.hpp
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367
(21 years ago)
by mmeineke:
*** empty log message ***
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fortranWrappers.cpp
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367
(21 years ago)
by mmeineke:
*** empty log message ***
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fortranWrappers.hpp
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348
(21 years ago)
by mmeineke:
mostly compiles. interface twixt c and fortran is broken. (c needs to be brought up to date with fortran.)
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mpiComponentPlan.h
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270
(21 years ago)
by mmeineke:
added libmdCode and a couple help scripts
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mpiForceField.c
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274
(21 years ago)
by mmeineke:
added mpi for libmdCode (still working out the kinks)
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mpiForceField.h
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270
(21 years ago)
by mmeineke:
added libmdCode and a couple help scripts
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mpiSimulation.cpp
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294
(21 years ago)
by mmeineke:
finished conversion of all function wrapping into fortranWrappers.cpp and .hpp respectively
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mpiSimulation.hpp
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294
(21 years ago)
by mmeineke:
finished conversion of all function wrapping into fortranWrappers.cpp and .hpp respectively
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mpiSimulation_module.F90
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357
(21 years ago)
by mmeineke:
working on the fortran init ForceField interface.
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neighborLists.F90
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375
(21 years ago)
by chuckv:
more bug fixes...
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randomSPRNG.cpp
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271
(21 years ago)
by mmeineke:
working on getting this distribution working
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randomSPRNG.hpp
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289
(21 years ago)
by mmeineke:
added randomSPRNG.hpp to the package (oops, should have beenthere to begin with.)
added ssdFF++.cpp to the makefile
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simulation_module.F90
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375
(21 years ago)
by chuckv:
more bug fixes...
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vector_class.F90
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368
(21 years ago)
by chuckv:
Fixed bugs. Single version now runs w/o segfault. Still a conservation of energy bug.
do_Forces.F90: Fixed pot not being passed to do_pair.
neighborLists.F90: Fixed bugs in checkNeighborLists
atype_module.F90: Fixed bug with allocating atypes on each new_atype call.Now checks to see if atypes is null, then calles initialize(16).
vector_class.F90: Fixed some bugs with how MatchList was being allocated.
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wrappers.F90
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367
(21 years ago)
by mmeineke:
*** empty log message ***
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