 ../
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AtomTypesSectionParser.cpp
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1277
(17 years ago)
by gezelter:
Changes for implementing Amber force field: Added Inversions and
worked on BaseAtomTypes so that they'd function with the fortran side.
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AtomTypesSectionParser.hpp
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507
(20 years ago)
by gezelter:
xemacs has been drafted to perform our indentation services
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BaseAtomTypesSectionParser.cpp
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1282
(17 years ago)
by gezelter:
Many fixes
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BaseAtomTypesSectionParser.hpp
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1275
(17 years ago)
by cli2:
Changes required for Inversions and Base Atom types. This will
break OOPSE badly for a few days or so...
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BendTypesSectionParser.cpp
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963
(19 years ago)
by tim:
Adding single precision capabilities to c++ side
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BendTypesSectionParser.hpp
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802
(19 years ago)
by chuckv:
Wow thats alot o' files. Now passing forceFieldOptions to all of the parsers.
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BondTypesSectionParser.cpp
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963
(19 years ago)
by tim:
Adding single precision capabilities to c++ side
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BondTypesSectionParser.hpp
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802
(19 years ago)
by chuckv:
Wow thats alot o' files. Now passing forceFieldOptions to all of the parsers.
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ChargeAtomTypesSectionParser.cpp
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1269
(17 years ago)
by gezelter:
Adding infrastructure for Amber force field.
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ChargeAtomTypesSectionParser.hpp
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802
(19 years ago)
by chuckv:
Wow thats alot o' files. Now passing forceFieldOptions to all of the parsers.
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DirectionalAtomTypesSectionParser.cpp
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1282
(17 years ago)
by gezelter:
Many fixes
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DirectionalAtomTypesSectionParser.hpp
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802
(19 years ago)
by chuckv:
Wow thats alot o' files. Now passing forceFieldOptions to all of the parsers.
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DumpReader.cpp
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1249
(17 years ago)
by gezelter:
Fixed a bug in BlockSnapshotManager.
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DumpReader.hpp
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1104
(18 years ago)
by gezelter:
Adding the ability to compute Center of Mass properties on
reading in a dump file. DumpReader must be told if it needs
to do this, however.
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DumpWriter.cpp
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1217
(17 years ago)
by xsun:
Nothing important
|
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DumpWriter.hpp
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1024
(19 years ago)
by tim:
Massive changes preparing for release of OOPSE-4: The main difference
is that the new MD file format (.md, .dump, .eor) now contains meta-data
information along with the configuration information.
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EAMAtomTypesSectionParser.cpp
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963
(19 years ago)
by tim:
Adding single precision capabilities to c++ side
|
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EAMAtomTypesSectionParser.hpp
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963
(19 years ago)
by tim:
Adding single precision capabilities to c++ side
|
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ForceFieldOptions.cpp
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1150
(18 years ago)
by chuckv:
Non-bonded interactions added.
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ForceFieldOptions.hpp
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1150
(18 years ago)
by chuckv:
Non-bonded interactions added.
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GayBerneAtomTypesSectionParser.cpp
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981
(19 years ago)
by gezelter:
Massive changes for GB code with multiple ellipsoid types (a la
Cleaver's paper).
Also, changes in hydrodynamics code to make HydroProp a somewhat
smarter class (rather than just a struct).
|
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GayBerneAtomTypesSectionParser.hpp
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981
(19 years ago)
by gezelter:
Massive changes for GB code with multiple ellipsoid types (a la
Cleaver's paper).
Also, changes in hydrodynamics code to make HydroProp a somewhat
smarter class (rather than just a struct).
|
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Globals.cpp
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1147
(18 years ago)
by chuckv:
Addition of section parser for Spohr water-metal potential.
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Globals.hpp
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1147
(18 years ago)
by chuckv:
Addition of section parser for Spohr water-metal potential.
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InversionTypesSectionParser.cpp
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1277
(17 years ago)
by gezelter:
Changes for implementing Amber force field: Added Inversions and
worked on BaseAtomTypes so that they'd function with the fortran side.
|
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InversionTypesSectionParser.hpp
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1277
(17 years ago)
by gezelter:
Changes for implementing Amber force field: Added Inversions and
worked on BaseAtomTypes so that they'd function with the fortran side.
|
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LennardJonesAtomTypesSectionParser.cpp
|
839
(19 years ago)
by chuckv:
Added energy scaling to section parsers.
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LennardJonesAtomTypesSectionParser.hpp
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799
(19 years ago)
by chuckv:
Added forceOptions to section parser
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Makefile
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1275
(17 years ago)
by cli2:
Changes required for Inversions and Base Atom types. This will
break OOPSE badly for a few days or so...
|
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MetalNonMetalInteractionsSectionParser.cpp
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1254
(17 years ago)
by chuckv:
Removed accidental print lines.
|
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MetalNonMetalInteractionsSectionParser.hpp
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1238
(17 years ago)
by gezelter:
Changing functional form
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MultipoleAtomTypesSectionParser.cpp
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984
(19 years ago)
by chrisfen:
fixed some typos
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MultipoleAtomTypesSectionParser.hpp
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802
(19 years ago)
by chuckv:
Wow thats alot o' files. Now passing forceFieldOptions to all of the parsers.
|
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OptionSectionParser.cpp
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788
(19 years ago)
by gezelter:
Adding handler for CLAY force field
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OptionSectionParser.hpp
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749
(19 years ago)
by tim:
OptionSectionParser get compiled
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ParamConstraint.cpp
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761
(19 years ago)
by tim:
Adding ParamConstraint.cpp
|
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ParamConstraint.hpp
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749
(19 years ago)
by tim:
OptionSectionParser get compiled
|
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RestReader.cpp
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1241
(17 years ago)
by gezelter:
A bunch of minor changes to make MPI compilation faster than
the double compilation we do now...
|
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RestReader.hpp
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996
(19 years ago)
by chrisfen:
more efficient file reading for thermodynamic integration, and fixed some formatting
|
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RestWriter.cpp
|
1030
(19 years ago)
by chrisfen:
fixed TI MPI bug
|
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RestWriter.hpp
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993
(19 years ago)
by chrisfen:
MPI thermodynamic integration works now.
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SCAtomTypesSectionParser.cpp
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1150
(18 years ago)
by chuckv:
Non-bonded interactions added.
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SCAtomTypesSectionParser.hpp
|
802
(19 years ago)
by chuckv:
Wow thats alot o' files. Now passing forceFieldOptions to all of the parsers.
|
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SectionParser.cpp
|
514
(20 years ago)
by chrisfen:
Shapes is limping along with a array bounds overwrite (I think...). At least the parser loads the forcefield fine...
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SectionParser.hpp
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749
(19 years ago)
by tim:
OptionSectionParser get compiled
|
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SectionParserManager.cpp
|
1277
(17 years ago)
by gezelter:
Changes for implementing Amber force field: Added Inversions and
worked on BaseAtomTypes so that they'd function with the fortran side.
|
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SectionParserManager.hpp
|
507
(20 years ago)
by gezelter:
xemacs has been drafted to perform our indentation services
|
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ShapeAtomTypesSectionParser.cpp
|
802
(19 years ago)
by chuckv:
Wow thats alot o' files. Now passing forceFieldOptions to all of the parsers.
|
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ShapeAtomTypesSectionParser.hpp
|
802
(19 years ago)
by chuckv:
Wow thats alot o' files. Now passing forceFieldOptions to all of the parsers.
|
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StatWriter.cpp
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1241
(17 years ago)
by gezelter:
A bunch of minor changes to make MPI compilation faster than
the double compilation we do now...
|
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StatWriter.hpp
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681
(20 years ago)
by tim:
Customized StatWriter is working
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StickyAtomTypesSectionParser.cpp
|
802
(19 years ago)
by chuckv:
Wow thats alot o' files. Now passing forceFieldOptions to all of the parsers.
|
|
StickyAtomTypesSectionParser.hpp
|
802
(19 years ago)
by chuckv:
Wow thats alot o' files. Now passing forceFieldOptions to all of the parsers.
|
|
StickyPowerAtomTypesSectionParser.cpp
|
802
(19 years ago)
by chuckv:
Wow thats alot o' files. Now passing forceFieldOptions to all of the parsers.
|
|
StickyPowerAtomTypesSectionParser.hpp
|
802
(19 years ago)
by chuckv:
Wow thats alot o' files. Now passing forceFieldOptions to all of the parsers.
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TorsionTypesSectionParser.cpp
|
1277
(17 years ago)
by gezelter:
Changes for implementing Amber force field: Added Inversions and
worked on BaseAtomTypes so that they'd function with the fortran side.
|
|
TorsionTypesSectionParser.hpp
|
1258
(17 years ago)
by gezelter:
Adding Trappe torsion types and fixing Opls types
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ZConsReader.cpp
|
770
(19 years ago)
by tim:
End of the Link --> List
Return of the Oject-Oriented
replace yacc/lex parser with antlr parser
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ZConsReader.hpp
|
963
(19 years ago)
by tim:
Adding single precision capabilities to c++ side
|
|
ZConsWriter.cpp
|
1241
(17 years ago)
by gezelter:
A bunch of minor changes to make MPI compilation faster than
the double compilation we do now...
|
|
ZConsWriter.hpp
|
1241
(17 years ago)
by gezelter:
A bunch of minor changes to make MPI compilation faster than
the double compilation we do now...
|
|
basic_ifstrstream.hpp
|
507
(20 years ago)
by gezelter:
xemacs has been drafted to perform our indentation services
|
|
basic_teebuf.hpp
|
507
(20 years ago)
by gezelter:
xemacs has been drafted to perform our indentation services
|
|
gzstream.cpp
|
615
(20 years ago)
by tim:
adding zlib support for DumpWriter
|
|
gzstream.hpp
|
615
(20 years ago)
by tim:
adding zlib support for DumpWriter
|
