| 68 |
|
//set default force field filename |
| 69 |
|
setForceFieldFileName("DUFF2.frc"); |
| 70 |
|
|
| 71 |
– |
//The order of adding section parsers is important. |
| 72 |
– |
//OptionSectionParser must come first to set options for other parsers |
| 73 |
– |
//DirectionalAtomTypesSectionParser should be added before |
| 74 |
– |
//AtomTypesSectionParser, and these two section parsers will actually |
| 75 |
– |
//create "real" AtomTypes (AtomTypesSectionParser will create AtomType and |
| 76 |
– |
//DirectionalAtomTypesSectionParser will create DirectionalAtomType, which |
| 77 |
– |
//is a subclass of AtomType and should come first). Other AtomTypes Section |
| 78 |
– |
//Parser will not create the "real" AtomType, they only add and set some |
| 79 |
– |
//attribute of the AtomType. Thus their order are not important. |
| 80 |
– |
//AtomTypesSectionParser should be added before other atom type section |
| 81 |
– |
//parsers. Make sure they are added after DirectionalAtomTypesSectionParser |
| 82 |
– |
//and AtomTypesSectionParser. The order of BondTypesSectionParser, |
| 83 |
– |
//BendTypesSectionParser and TorsionTypesSectionParser are not important. |
| 71 |
|
spMan_.push_back(new OptionSectionParser(forceFieldOptions_)); |
| 85 |
– |
spMan_.push_back(new DirectionalAtomTypesSectionParser(forceFieldOptions_)); |
| 72 |
|
spMan_.push_back(new BaseAtomTypesSectionParser()); |
| 73 |
|
spMan_.push_back(new AtomTypesSectionParser()); |
| 74 |
+ |
spMan_.push_back(new DirectionalAtomTypesSectionParser(forceFieldOptions_)); |
| 75 |
|
spMan_.push_back(new LennardJonesAtomTypesSectionParser(forceFieldOptions_)); |
| 76 |
|
spMan_.push_back(new ChargeAtomTypesSectionParser(forceFieldOptions_)); |
| 77 |
|
spMan_.push_back(new MultipoleAtomTypesSectionParser(forceFieldOptions_)); |
