| 65 |
|
//set default force field filename |
| 66 |
|
setForceFieldFileName("Shapes.frc"); |
| 67 |
|
|
| 68 |
– |
//The ordering of section parsers is important... |
| 69 |
– |
//OptionSectionParser must come first to set options for other parsers |
| 70 |
– |
//DirectionalAtomTypesSectionParser should be before |
| 71 |
– |
//AtomTypesSectionParser since these two section parsers will actually |
| 72 |
– |
//create "real" AtomTypes (AtomTypesSectionParser will create AtomType |
| 73 |
– |
//and DirectionalAtomTypesSectionParser will create DirectionalAtomType |
| 74 |
– |
//which is a subclass of AtomType, therefore it should come first). Other |
| 75 |
– |
//AtomTypes Section Parser will not create the "real" AtomType, they only |
| 76 |
– |
//add and set some attribute of the AtomType. Thus the ordering of these |
| 77 |
– |
//are not important. AtomTypesSectionParser should be added before other atom |
| 78 |
– |
//type section parsers. Make sure they are added after |
| 79 |
– |
//DirectionalAtomTypesSectionParser and AtomTypesSectionParser. The order |
| 80 |
– |
//of BondTypesSectionParser, BendTypesSectionParser and |
| 81 |
– |
//TorsionTypesSectionParser are not important. |
| 68 |
|
spMan_.push_back(new OptionSectionParser(forceFieldOptions_)); |
| 69 |
|
spMan_.push_back(new ShapeAtomTypesSectionParser(forceFieldOptions_)); |
| 84 |
– |
spMan_.push_back(new DirectionalAtomTypesSectionParser(forceFieldOptions_)); |
| 70 |
|
spMan_.push_back(new BaseAtomTypesSectionParser()); |
| 71 |
|
spMan_.push_back(new AtomTypesSectionParser()); |
| 72 |
+ |
spMan_.push_back(new DirectionalAtomTypesSectionParser(forceFieldOptions_)); |
| 73 |
|
spMan_.push_back(new LennardJonesAtomTypesSectionParser(forceFieldOptions_)); |
| 74 |
|
spMan_.push_back(new ChargeAtomTypesSectionParser(forceFieldOptions_)); |
| 75 |
|
spMan_.push_back(new MultipoleAtomTypesSectionParser(forceFieldOptions_)); |
