| 65 |
|
setForceFieldFileName("EAM.frc"); |
| 66 |
|
|
| 67 |
|
//the order of adding section parsers are important |
| 68 |
+ |
//OptionSectionParser must come first to set options for other parsers |
| 69 |
|
//DirectionalAtomTypesSectionParser should be added before AtomTypesSectionParser Since |
| 70 |
|
//These two section parsers will actually create "real" AtomTypes (AtomTypesSectionParser will create |
| 71 |
|
//AtomType and DirectionalAtomTypesSectionParser will creat DirectionalAtomType which is a subclass |
| 76 |
|
//The order of BondTypesSectionParser, BendTypesSectionParser and TorsionTypesSectionParser are |
| 77 |
|
//not important. |
| 78 |
|
spMan_.push_back(new OptionSectionParser(forceFieldOptions_)); |
| 78 |
– |
spMan_.push_back(new DirectionalAtomTypesSectionParser()); |
| 79 |
|
spMan_.push_back(new AtomTypesSectionParser()); |
| 80 |
< |
spMan_.push_back(new EAMAtomTypesSectionParser()); |
| 80 |
> |
spMan_.push_back(new EAMAtomTypesSectionParser(forceFieldOptions_)); |
| 81 |
|
|
| 82 |
|
|
| 83 |
|
} |
| 103 |
|
} |
| 104 |
|
|
| 105 |
|
|
| 106 |
< |
double EAM_FF::getRcutFromAtomType(AtomType* at){ |
| 107 |
< |
double rcut = 0.0; |
| 106 |
> |
RealType EAM_FF::getRcutFromAtomType(AtomType* at){ |
| 107 |
> |
RealType rcut = 0.0; |
| 108 |
|
if (at->isEAM()) { |
| 109 |
|
GenericData* data = at->getPropertyByName("EAM"); |
| 110 |
|
if (data != NULL) { |
