| 63 |
|
nObjects.push_back(info->getNGlobalBends()); |
| 64 |
|
nObjects.push_back(info->getNGlobalTorsions()); |
| 65 |
|
nObjects.push_back(info->getNGlobalInversions()); |
| 66 |
+ |
nObjects.push_back(info->getNGlobalMolecules()); |
| 67 |
|
} |
| 68 |
|
|
| 69 |
|
bool SelectionEvaluator::loadScript(const std::string& filename, |
| 757 |
|
for (inversion = mol->beginInversion(inversionIter); inversion != NULL; |
| 758 |
|
inversion = mol->nextInversion(inversionIter)) { |
| 759 |
|
ss.bitsets_[INVERSION].setBitOn(inversion->getGlobalIndex()); |
| 760 |
< |
} |
| 760 |
> |
} |
| 761 |
> |
ss.bitsets_[MOLECULE].setBitOn(mol->getGlobalIndex()); |
| 762 |
|
} |
| 763 |
|
|
| 764 |
|
return ss; |