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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 1.10 2008-07-16 02:07:09 gezelter 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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//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(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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} |
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void SC_FF::parse(const std::string& filename) { |
