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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 1.9 2006-01-13 21:57:48 chuckv Exp $ |
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> |
* @version $Id: SC_FF.cpp,v 1.10 2008-07-16 02:07:09 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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//The order of BondTypesSectionParser, BendTypesSectionParser and TorsionTypesSectionParser are |
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//not important. |
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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(forceFieldOptions_)); |
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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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+ |
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+ |
ayb[j-1]->useBase(ayb[j]); |
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+ |
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+ |
} |
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} |
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at->makeFortranAtomType(); |
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} |
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