 ../
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AtomTypesSectionParser.cpp
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273
(20 years ago)
by tim:
(1) complete section parser's error message
(2) add GhostTorsion
(3) accumulate inertial tensor from the directional atoms before calculate rigidbody's inertial tensor
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AtomTypesSectionParser.hpp
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246
(20 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
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BASS_interface.cpp
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246
(20 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
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BASS_interface.h
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246
(20 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
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BASS_parse.c
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246
(20 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
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BASS_parse.h
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246
(20 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
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BASSlex.l
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6
(20 years ago)
by tim:
add yacc and lex rules
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BASSyacc.y
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6
(20 years ago)
by tim:
add yacc and lex rules
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BendTypesSectionParser.cpp
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273
(20 years ago)
by tim:
(1) complete section parser's error message
(2) add GhostTorsion
(3) accumulate inertial tensor from the directional atoms before calculate rigidbody's inertial tensor
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BendTypesSectionParser.hpp
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246
(20 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
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BondTypesSectionParser.cpp
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273
(20 years ago)
by tim:
(1) complete section parser's error message
(2) add GhostTorsion
(3) accumulate inertial tensor from the directional atoms before calculate rigidbody's inertial tensor
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BondTypesSectionParser.hpp
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246
(20 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
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ChargeAtomTypesSectionParser.cpp
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413
(20 years ago)
by tim:
adding IndexFinder which is used to select the molecules; Seperate ElectrostaticAtomTypesSectionParser into
ChargeAtomTypesSectionParser and MultipoleAtomTypesSectionParser;remove print dipole option from Dump2XYZ;
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ChargeAtomTypesSectionParser.hpp
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413
(20 years ago)
by tim:
adding IndexFinder which is used to select the molecules; Seperate ElectrostaticAtomTypesSectionParser into
ChargeAtomTypesSectionParser and MultipoleAtomTypesSectionParser;remove print dipole option from Dump2XYZ;
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DirectionalAtomTypesSectionParser.cpp
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273
(20 years ago)
by tim:
(1) complete section parser's error message
(2) add GhostTorsion
(3) accumulate inertial tensor from the directional atoms before calculate rigidbody's inertial tensor
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DirectionalAtomTypesSectionParser.hpp
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246
(20 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
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DumpReader.cpp
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398
(20 years ago)
by tim:
Fixing a bug in BitSet.cpp
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DumpReader.hpp
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318
(20 years ago)
by tim:
adding dynamicProps
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DumpWriter.cpp
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395
(20 years ago)
by tim:
avoid using const char*(hope can fixed the missing atom type problem)
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DumpWriter.hpp
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376
(20 years ago)
by tim:
adding basic_teebuf which can operate on multiple stream simutaneously.
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EAMAtomTypesSectionParser.cpp
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273
(20 years ago)
by tim:
(1) complete section parser's error message
(2) add GhostTorsion
(3) accumulate inertial tensor from the directional atoms before calculate rigidbody's inertial tensor
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EAMAtomTypesSectionParser.hpp
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246
(20 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
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Globals.cpp
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404
(20 years ago)
by gezelter:
Dunno
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Globals.hpp
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273
(20 years ago)
by tim:
(1) complete section parser's error message
(2) add GhostTorsion
(3) accumulate inertial tensor from the directional atoms before calculate rigidbody's inertial tensor
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LennardJonesAtomTypesSectionParser.cpp
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378
(20 years ago)
by tim:
adding soft potential to LJ Module
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LennardJonesAtomTypesSectionParser.hpp
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246
(20 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
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LinkedAssign.cpp
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246
(20 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
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LinkedAssign.hpp
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246
(20 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
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LinkedCommand.cpp
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246
(20 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
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LinkedCommand.hpp
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246
(20 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
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Makefile
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413
(20 years ago)
by tim:
adding IndexFinder which is used to select the molecules; Seperate ElectrostaticAtomTypesSectionParser into
ChargeAtomTypesSectionParser and MultipoleAtomTypesSectionParser;remove print dipole option from Dump2XYZ;
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MultipoleAtomTypesSectionParser.cpp
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414
(20 years ago)
by tim:
fix a bug in SectionParser (lineNo is not updated)
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MultipoleAtomTypesSectionParser.hpp
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413
(20 years ago)
by tim:
adding IndexFinder which is used to select the molecules; Seperate ElectrostaticAtomTypesSectionParser into
ChargeAtomTypesSectionParser and MultipoleAtomTypesSectionParser;remove print dipole option from Dump2XYZ;
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ReadWrite.hpp
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221
(20 years ago)
by chrisfen:
Improvements to restraints
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RestraintReader.cpp
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225
(20 years ago)
by chrisfen:
improved restraints - mpi should work fine
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RestraintWriter.cpp
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221
(20 years ago)
by chrisfen:
Improvements to restraints
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SectionParser.cpp
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414
(20 years ago)
by tim:
fix a bug in SectionParser (lineNo is not updated)
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SectionParser.hpp
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246
(20 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
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SectionParserManager.cpp
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413
(20 years ago)
by tim:
adding IndexFinder which is used to select the molecules; Seperate ElectrostaticAtomTypesSectionParser into
ChargeAtomTypesSectionParser and MultipoleAtomTypesSectionParser;remove print dipole option from Dump2XYZ;
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SectionParserManager.hpp
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246
(20 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
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StatWriter.cpp
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246
(20 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
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StatWriter.hpp
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246
(20 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
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StickyAtomTypesSectionParser.cpp
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273
(20 years ago)
by tim:
(1) complete section parser's error message
(2) add GhostTorsion
(3) accumulate inertial tensor from the directional atoms before calculate rigidbody's inertial tensor
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StickyAtomTypesSectionParser.hpp
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246
(20 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
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TorsionTypesSectionParser.cpp
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273
(20 years ago)
by tim:
(1) complete section parser's error message
(2) add GhostTorsion
(3) accumulate inertial tensor from the directional atoms before calculate rigidbody's inertial tensor
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TorsionTypesSectionParser.hpp
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273
(20 years ago)
by tim:
(1) complete section parser's error message
(2) add GhostTorsion
(3) accumulate inertial tensor from the directional atoms before calculate rigidbody's inertial tensor
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ZConsReader.cpp
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246
(20 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
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ZConsReader.hpp
|
246
(20 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
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ZConsWriter.cpp
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246
(20 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
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ZConsWriter.hpp
|
246
(20 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
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basic_ifstrstream.hpp
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246
(20 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
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basic_teebuf.hpp
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376
(20 years ago)
by tim:
adding basic_teebuf which can operate on multiple stream simutaneously.
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interface.c
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246
(20 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
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make_nodes.c
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246
(20 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
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make_nodes.h
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246
(20 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
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mpiBASS.c
|
246
(20 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
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mpiBASS.h
|
246
(20 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
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node_list.h
|
246
(20 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
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parse_interface.h
|
246
(20 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
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parse_me.h
|
246
(20 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
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parse_tree.c
|
246
(20 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
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parse_tree.h
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246
(20 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
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