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* |
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* Created by Charles F. Vardeman II on 11/9/05. |
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* @author Charles F. Vardeman II |
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< |
* @version $Id: SC_FF.cpp,v 1.3 2005-11-16 21:37:43 chuckv Exp $ |
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> |
* @version $Id: SC_FF.cpp,v 1.9 2006-01-13 21:57:48 chuckv Exp $ |
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* |
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*/ |
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#include "io/BendTypesSectionParser.hpp" |
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#include "io/TorsionTypesSectionParser.hpp" |
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#include "io/SCAtomTypesSectionParser.hpp" |
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#include "io/OptionSectionParser.hpp" |
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#include "UseTheForce/ForceFieldCreator.hpp" |
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#include "utils/simError.h" |
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namespace oopse { |
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SC_FF::SC_FF(){ |
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//set default force field filename |
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setForceFieldFileName("SuttonChen.QSC.frc"); |
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setForceFieldFileName("SuttonChen.frc"); |
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//the order of adding section parsers are important |
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//OptionSectionParser must come first to set options for other parsers |
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//DirectionalAtomTypesSectionParser should be added before AtomTypesSectionParser Since |
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//These two section parsers will actually create "real" AtomTypes (AtomTypesSectionParser will create |
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//AtomType and DirectionalAtomTypesSectionParser will creat DirectionalAtomType which is a subclass |
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//Make sure they are added after DirectionalAtomTypesSectionParser and AtomTypesSectionParser. |
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//The order of BondTypesSectionParser, BendTypesSectionParser and TorsionTypesSectionParser are |
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//not important. |
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< |
spMan_.push_back(new DirectionalAtomTypesSectionParser()); |
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> |
spMan_.push_back(new OptionSectionParser(forceFieldOptions_)); |
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spMan_.push_back(new AtomTypesSectionParser()); |
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< |
spMan_.push_back(new SCAtomTypesSectionParser()); |
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> |
spMan_.push_back(new SCAtomTypesSectionParser(forceFieldOptions_)); |
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} |
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ForceField::AtomTypeContainer::MapTypeIterator i; |
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AtomType* at; |
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// Set forcefield options |
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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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} |
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+ |
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for (at = atomTypeCont_.beginType(i); at != NULL; at = atomTypeCont_.nextType(i)) { |
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at->complete(); |
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} |
