| 824 |
|
} |
| 825 |
|
} |
| 826 |
|
|
| 827 |
< |
//fill ident array of local atoms (it is actually ident of |
| 828 |
< |
//AtomType, it is so confusing !!!) |
| 829 |
< |
vector<int> identArray; |
| 827 |
> |
// Build the identArray_ |
| 828 |
|
|
| 829 |
< |
//to avoid memory reallocation, reserve enough space identArray |
| 830 |
< |
identArray.reserve(getNAtoms()); |
| 833 |
< |
|
| 829 |
> |
identArray_.clear(); |
| 830 |
> |
identArray_.reserve(getNAtoms()); |
| 831 |
|
for(mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) { |
| 832 |
|
for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) { |
| 833 |
< |
identArray.push_back(atom->getIdent()); |
| 833 |
> |
identArray_.push_back(atom->getIdent()); |
| 834 |
|
} |
| 835 |
|
} |
| 836 |
|
|
| 853 |
|
int* oneThreeList = oneThreeInteractions_.getPairList(); |
| 854 |
|
int* oneFourList = oneFourInteractions_.getPairList(); |
| 855 |
|
|
| 856 |
< |
setFortranSim( &fInfo_, &nGlobalAtoms_, &nAtoms_, &identArray[0], |
| 856 |
> |
setFortranSim( &fInfo_, &nGlobalAtoms_, &nAtoms_, &identArray_[0], |
| 857 |
|
&nExclude, excludeList, |
| 858 |
|
&nOneTwo, oneTwoList, |
| 859 |
|
&nOneThree, oneThreeList, |
