| 111 |
|
painCave.isFatal = 1; |
| 112 |
|
simError(); |
| 113 |
|
} |
| 114 |
+ |
}else if (atomType->isLennardJones()){ |
| 115 |
+ |
GenericData* data = atomType->getPropertyByName("LennardJones"); |
| 116 |
+ |
if (data != NULL) { |
| 117 |
+ |
LJParamGenericData* ljData = dynamic_cast<LJParamGenericData*>(data); |
| 118 |
+ |
|
| 119 |
+ |
if (ljData != NULL) { |
| 120 |
+ |
LJParam ljParam = ljData->getData(); |
| 121 |
+ |
currShape = new Spheric(datom->getPos(), ljParam.sigma/2.0); |
| 122 |
+ |
} else { |
| 123 |
+ |
sprintf( painCave.errMsg, |
| 124 |
+ |
"Can not cast GenericData to LJParam\n"); |
| 125 |
+ |
painCave.severity = OOPSE_ERROR; |
| 126 |
+ |
painCave.isFatal = 1; |
| 127 |
+ |
simError(); |
| 128 |
+ |
} |
| 129 |
+ |
} |
| 130 |
+ |
|
| 131 |
|
} |
| 132 |
|
return currShape; |
| 133 |
|
} |