| 819 |
|
|
| 820 |
|
for (atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) { |
| 821 |
|
GlobalAtomIndices[atom->getLocalIndex()] = atom->getGlobalIndex(); |
| 822 |
– |
cerr << "LI = " << atom->getLocalIndex() << "GAI = " << GlobalAtomIndices[atom->getLocalIndex()] << "\n"; |
| 822 |
|
} |
| 823 |
|
} |
| 824 |
|
return GlobalAtomIndices; |
| 840 |
|
for (cg = mol->beginCutoffGroup(ci); cg != NULL; |
| 841 |
|
cg = mol->nextCutoffGroup(ci)) { |
| 842 |
|
GlobalGroupIndices.push_back(cg->getGlobalIndex()); |
| 844 |
– |
cerr << "LI, GGI = " << GlobalGroupIndices.size() << " " << cg->getGlobalIndex() << "\n"; |
| 843 |
|
} |
| 844 |
|
} |
| 845 |
|
return GlobalGroupIndices; |