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; |