| 238 |
|
StringTokenizer tokenizer(line); |
| 239 |
|
int nTokens = tokenizer.countTokens(); |
| 240 |
|
|
| 241 |
< |
//in irectionalAtomTypeSection, a line at least contains 6 tokens |
| 241 |
> |
//in DirectionalAtomTypeSection, a line at least contains 6 tokens |
| 242 |
|
//AtomTypeName, isDipole, isSticky, I_xx, I_yy and I_zz |
| 243 |
|
if (nTokens < 6) { |
| 244 |
< |
|
| 244 |
> |
std::cerr << "Not enought tokens" << std::endl; |
| 245 |
|
} else { |
| 246 |
|
|
| 247 |
|
|
| 274 |
|
|
| 275 |
|
Mat3x3d inertialMat; |
| 276 |
|
inertialMat(0, 0) = Ixx; |
| 277 |
< |
inertialMat(1, 1) = Ixx; |
| 278 |
< |
inertialMat(2, 2) = Ixx; |
| 277 |
> |
inertialMat(1, 1) = Iyy; |
| 278 |
> |
inertialMat(2, 2) = Izz; |
| 279 |
|
dAtomType->setI(inertialMat); |
| 280 |
|
|
| 281 |
|
//read dipole moment |
