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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 1.4 2005-12-06 19:26:37 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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*/ |
| 50 |
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| 73 |
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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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|
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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 |
| 86 |
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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 |
| 88 |
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//not important. |
| 89 |
< |
spMan_.push_back(new OptionSectionParser(SCForceFieldOptions_)); |
| 89 |
< |
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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|
| 93 |
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} |
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