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 |