| 67 |
|
AtomType* atomType = ff.getAtomType(atomTypeName); |
| 68 |
|
|
| 69 |
|
if (atomType == NULL) { |
| 70 |
< |
atomType = new AtomType(); |
| 71 |
< |
int ident = ff.getNAtomType() + 1; |
| 72 |
< |
atomType->setIdent(ident); |
| 73 |
< |
atomType->setName(atomTypeName); |
| 74 |
< |
ff.addAtomType(atomTypeName, atomType); |
| 70 |
> |
atomType = new AtomType(); |
| 71 |
> |
int ident = ff.getNAtomType() + 1; |
| 72 |
> |
atomType->setIdent(ident); |
| 73 |
> |
atomType->setName(atomTypeName); |
| 74 |
> |
ff.addAtomType(atomTypeName, atomType); |
| 75 |
|
} |
| 76 |
|
|
| 77 |
|
double mass = tokenizer.nextTokenAsDouble(); |
| 78 |
|
atomType->setMass(mass); |
| 79 |
< |
|
| 79 |
> |
if (tokenizer.hasMoreTokens()) { |
| 80 |
> |
double nelectron = tokenizer.nextTokenAsDouble(); |
| 81 |
> |
atomType->addProperty(new DoubleGenericData("nelectron", nelectron)); |
| 82 |
> |
} |
| 83 |
|
} |
| 84 |
|
|
| 85 |
|
|
