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#include "io/BendTypesSectionParser.hpp" |
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#include "io/TorsionTypesSectionParser.hpp" |
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#include "UseTheForce/ForceFieldCreator.hpp" |
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#include "UseTheForce/SHAPES_FF.hpp" |
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#include "utils/simError.h" |
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namespace oopse { |
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SHAPES_FF::SHAPES_FF(){ |
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//set default force field filename |
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setForceFieldFileName("EAM.frc"); |
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setForceFieldFileName("Shapes.frc"); |
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|
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//The order of adding section parsers are important |
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//DirectionalAtomTypesSectionParser should be added before |
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//The ordering of section parsers is important |
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//DirectionalAtomTypesSectionParser should be before |
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//AtomTypesSectionParser since these two section parsers will actually |
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//create "real" AtomTypes (AtomTypesSectionParser will create AtomType |
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//and DirectionalAtomTypesSectionParser will creat DirectionalAtomType |
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//and DirectionalAtomTypesSectionParser will create DirectionalAtomType |
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//which is a subclass of AtomType, therefore it should come first). Other |
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//AtomTypes Section Parser will not create the "real" AtomType, they only |
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//add and set some attribute of the AtomType. Thus their order are not |
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//important. AtomTypesSectionParser should be added before other atom |
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//add and set some attribute of the AtomType. Thus the ordering of these |
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//are not important. AtomTypesSectionParser should be added before other atom |
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//type section parsers. Make sure they are added after |
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//DirectionalAtomTypesSectionParser and AtomTypesSectionParser. The order |
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//of BondTypesSectionParser, BendTypesSectionParser and |
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spMan_.push_back(new BendTypesSectionParser()); |
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spMan_.push_back(new TorsionTypesSectionParser()); |
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|
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} |
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|
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} |
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|
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SHAPES_FF::~SHAPES_FF(){ |
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// We need to clean up the fortran side so we don't have bad things happen if |
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// we try to create a second EAM force field. |
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destroyEAMTypes(); |
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destroyShapeTypes(); |
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} |
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} //end namespace oopse |
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void SHAPES_FF::parse(const std::string& filename) { |
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|
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void SHAPES_FF::parse(const std::string& filename) { |
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ifstrstream* ffStream; |
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ffStream = openForceFieldFile(filename); |
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> |
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spMan_.parse(*ffStream, *this); |
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ForceField::AtomTypeContainer::MapTypeIterator i; |
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AtomType* at; |
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> |
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for (at = atomTypeCont_.beginType(i); at != NULL; at = atomTypeCont_.nextType(i)) { |
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at->makeFortranAtomType(); |
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at->makeFortranAtomType(); |
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} |
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> |
|
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for (at = atomTypeCont_.beginType(i); at != NULL; at = atomTypeCont_.nextType(i)) { |
| 113 |
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at->complete(); |
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at->complete(); |
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} |
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int isError = 0; |
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completeShapeFF(&isError); |
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|
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delete ffStream; |
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} |
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double SHAPES_FF::getRcutFromAtomType(AtomType* at){ |
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< |
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} |
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} |
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// double SHAPES_FF::getRcutFromAtomType(AtomType* at){ |
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// } |
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} //end namespace oopse |
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