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 |
|
|