| 44 |
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* |
| 45 |
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* Created by Charles F. Vardeman II on 11/9/05. |
| 46 |
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* @author Charles F. Vardeman II |
| 47 |
< |
* @version $Id: SC_FF.cpp,v 1.4 2005-12-06 19:26:37 chuckv Exp $ |
| 47 |
> |
* @version $Id: SC_FF.cpp,v 1.5 2005-12-08 15:38:49 chuckv Exp $ |
| 48 |
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* |
| 49 |
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*/ |
| 50 |
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|
| 76 |
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setForceFieldFileName("SuttonChen.QSC.frc"); |
| 77 |
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|
| 78 |
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//the order of adding section parsers are important |
| 79 |
+ |
//OptionSectionParser must come first to set options for other parsers |
| 80 |
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//DirectionalAtomTypesSectionParser should be added before AtomTypesSectionParser Since |
| 81 |
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//These two section parsers will actually create "real" AtomTypes (AtomTypesSectionParser will create |
| 82 |
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//AtomType and DirectionalAtomTypesSectionParser will creat DirectionalAtomType which is a subclass |
| 87 |
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//The order of BondTypesSectionParser, BendTypesSectionParser and TorsionTypesSectionParser are |
| 88 |
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//not important. |
| 89 |
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spMan_.push_back(new OptionSectionParser(SCForceFieldOptions_)); |
| 89 |
– |
spMan_.push_back(new DirectionalAtomTypesSectionParser()); |
| 90 |
|
spMan_.push_back(new AtomTypesSectionParser()); |
| 91 |
< |
spMan_.push_back(new SCAtomTypesSectionParser()); |
| 91 |
> |
spMan_.push_back(new SCAtomTypesSectionParser(SCForceFieldOptions_)); |
| 92 |
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|
| 93 |
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} |
| 94 |
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