| 60 |
|
nObjects_.push_back(info_->getNGlobalBends()); |
| 61 |
|
nObjects_.push_back(info_->getNGlobalTorsions()); |
| 62 |
|
nObjects_.push_back(info_->getNGlobalInversions()); |
| 63 |
+ |
nObjects_.push_back(info_->getNGlobalMolecules()); |
| 64 |
+ |
|
| 65 |
|
loadNames(); |
| 66 |
|
} |
| 67 |
|
|
| 95 |
|
|
| 96 |
|
std::string molName = mol->getMoleculeName(); |
| 97 |
|
TreeNode* molNode = createNode(root_, molName); |
| 98 |
+ |
molNode->bs.bitsets_[MOLECULE].setBitOn(mol->getGlobalIndex()); |
| 99 |
|
|
| 100 |
|
for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) { |
| 101 |
|
std::string atomName = atom->getType(); |