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(); |