 ../
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AtomTypesSectionParser.cpp
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1957
(19 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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1930
(19 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
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BASS_interface.cpp
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1930
(19 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
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BASS_interface.h
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1930
(19 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
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BASS_parse.c
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1930
(19 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
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BASS_parse.h
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1930
(19 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
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BASSlex.l
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2150
(19 years ago)
by tim:
reinitialize buffer_stack_ptr in BASS parser
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BASSyacc.y
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1495
(19 years ago)
by tim:
add yacc and lex rules
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BendTypesSectionParser.cpp
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1957
(19 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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1930
(19 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
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BondTypesSectionParser.cpp
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1957
(19 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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1930
(19 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
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ChargeAtomTypesSectionParser.cpp
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2097
(19 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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2097
(19 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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1957
(19 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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1930
(19 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
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DumpReader.cpp
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2101
(19 years ago)
by chrisfen:
First commit of the new restraints code
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DumpReader.hpp
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2002
(19 years ago)
by tim:
adding dynamicProps
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DumpWriter.cpp
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2079
(19 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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2060
(19 years ago)
by tim:
adding basic_teebuf which can operate on multiple stream simutaneously.
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EAMAtomTypesSectionParser.cpp
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2109
(19 years ago)
by tim:
using map to replace link list
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EAMAtomTypesSectionParser.hpp
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1930
(19 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
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Globals.cpp
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2109
(19 years ago)
by tim:
using map to replace link list
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Globals.hpp
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2110
(19 years ago)
by gezelter:
LinkedList removal project starts now
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LennardJonesAtomTypesSectionParser.cpp
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2062
(19 years ago)
by tim:
adding soft potential to LJ Module
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LennardJonesAtomTypesSectionParser.hpp
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1930
(19 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
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LinkedAssign.cpp
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1930
(19 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
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LinkedAssign.hpp
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1930
(19 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
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Makefile
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2110
(19 years ago)
by gezelter:
LinkedList removal project starts now
|
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MultipoleAtomTypesSectionParser.cpp
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2120
(19 years ago)
by tim:
fix a typo in MultipoleAtomTypesSectionParser
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MultipoleAtomTypesSectionParser.hpp
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2097
(19 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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RestReader.cpp
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2115
(19 years ago)
by chrisfen:
fixed a bug in MPI restraints
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RestReader.hpp
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2101
(19 years ago)
by chrisfen:
First commit of the new restraints code
|
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RestWriter.cpp
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2107
(19 years ago)
by chrisfen:
Oops... MPI now builds...
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RestWriter.hpp
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2101
(19 years ago)
by chrisfen:
First commit of the new restraints code
|
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SectionParser.cpp
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2098
(19 years ago)
by tim:
fix a bug in SectionParser (lineNo is not updated)
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SectionParser.hpp
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1930
(19 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
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SectionParserManager.cpp
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2097
(19 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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1930
(19 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
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StatWriter.cpp
|
1930
(19 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
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StatWriter.hpp
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1930
(19 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
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StickyAtomTypesSectionParser.cpp
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1957
(19 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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1930
(19 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
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TorsionTypesSectionParser.cpp
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1957
(19 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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1957
(19 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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1930
(19 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
|
ZConsReader.hpp
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1930
(19 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
|
ZConsWriter.cpp
|
1930
(19 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
|
ZConsWriter.hpp
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1930
(19 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
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basic_ifstrstream.hpp
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2165
(19 years ago)
by tim:
avoid multiple inherit in basic_ifstrstream
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basic_teebuf.hpp
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2060
(19 years ago)
by tim:
adding basic_teebuf which can operate on multiple stream simutaneously.
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interface.c
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1930
(19 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
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make_nodes.c
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2187
(19 years ago)
by tim:
more memory leak are fixed
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make_nodes.h
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2195
(19 years ago)
by tim:
fix one more warning message in make_nodes
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mpiBASS.c
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1930
(19 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
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mpiBASS.h
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1930
(19 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
|
node_list.h
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1930
(19 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
|
parse_interface.h
|
1930
(19 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
|
parse_me.h
|
1930
(19 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
|
parse_tree.c
|
2187
(19 years ago)
by tim:
more memory leak are fixed
|
|
parse_tree.h
|
1930
(19 years ago)
by gezelter:
merging new_design branch into OOPSE-2.0
|
