| 44 |
|
* |
| 45 |
|
* Created by Charles F. Vardeman II on 11/9/05. |
| 46 |
|
* @author Charles F. Vardeman II |
| 47 |
< |
* @version $Id: SC_FF.cpp,v 1.7 2005-12-30 23:15:59 chuckv Exp $ |
| 47 |
> |
* @version $Id: SC_FF.cpp,v 1.9 2006-01-13 21:57:48 chuckv Exp $ |
| 48 |
|
* |
| 49 |
|
*/ |
| 50 |
|
|
| 73 |
|
SC_FF::SC_FF(){ |
| 74 |
|
|
| 75 |
|
//set default force field filename |
| 76 |
< |
//setForceFieldFileName("SuttonChen.frc"); |
| 76 |
> |
setForceFieldFileName("SuttonChen.frc"); |
| 77 |
|
|
| 78 |
|
//the order of adding section parsers are important |
| 79 |
|
//OptionSectionParser must come first to set options for other parsers |
| 86 |
|
//Make sure they are added after DirectionalAtomTypesSectionParser and AtomTypesSectionParser. |
| 87 |
|
//The order of BondTypesSectionParser, BendTypesSectionParser and TorsionTypesSectionParser are |
| 88 |
|
//not important. |
| 89 |
< |
spMan_.push_back(new OptionSectionParser(SCForceFieldOptions_)); |
| 89 |
> |
spMan_.push_back(new OptionSectionParser(forceFieldOptions_)); |
| 90 |
|
spMan_.push_back(new AtomTypesSectionParser()); |
| 91 |
< |
spMan_.push_back(new SCAtomTypesSectionParser(SCForceFieldOptions_)); |
| 91 |
> |
spMan_.push_back(new SCAtomTypesSectionParser(forceFieldOptions_)); |
| 92 |
|
|
| 93 |
|
} |
| 94 |
|
|
