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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 1.7 2005-12-30 23:15:59 chuckv Exp $ |
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* @version $Id: SC_FF.cpp,v 1.11 2008-07-30 18:11:18 gezelter Exp $ |
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* |
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*/ |
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#include "UseTheForce/DarkSide/sticky_interface.h" |
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#include "UseTheForce/DarkSide/suttonchen_interface.h" |
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#include "UseTheForce/ForceFieldFactory.hpp" |
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#include "io/DirectionalAtomTypesSectionParser.hpp" |
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#include "io/OptionSectionParser.hpp" |
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#include "io/BaseAtomTypesSectionParser.hpp" |
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#include "io/AtomTypesSectionParser.hpp" |
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#include "io/LennardJonesAtomTypesSectionParser.hpp" |
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#include "io/ChargeAtomTypesSectionParser.hpp" |
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#include "io/MultipoleAtomTypesSectionParser.hpp" |
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#include "io/EAMAtomTypesSectionParser.hpp" |
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#include "io/StickyAtomTypesSectionParser.hpp" |
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#include "io/BondTypesSectionParser.hpp" |
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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.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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//of AtomType, therefore it should come first). Other AtomTypes Section Parser will not create the |
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//"real" AtomType, they only 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 type section parsers. |
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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 OptionSectionParser(SCForceFieldOptions_)); |
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setForceFieldFileName("SuttonChen.frc"); |
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spMan_.push_back(new OptionSectionParser(forceFieldOptions_)); |
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spMan_.push_back(new BaseAtomTypesSectionParser()); |
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spMan_.push_back(new AtomTypesSectionParser()); |
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spMan_.push_back(new SCAtomTypesSectionParser(SCForceFieldOptions_)); |
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spMan_.push_back(new SCAtomTypesSectionParser(forceFieldOptions_)); |
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} |
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void SC_FF::parse(const std::string& filename) { |
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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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// useBase sets the responsibilities, and these have to be done |
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// after the atomTypes and Base types have all been scanned: |
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std::vector<AtomType*> ayb = at->allYourBase(); |
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if (ayb.size() > 1) { |
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for (int j = ayb.size()-1; j > 0; j--) { |
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ayb[j-1]->useBase(ayb[j]); |
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} |
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} |
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at->makeFortranAtomType(); |
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} |
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