| 1149 |
|
|
| 1150 |
|
#ifdef IS_MPI |
| 1151 |
|
idat.atypes = make_pair( atypesRow[atom1], atypesCol[atom2]); |
| 1152 |
+ |
idat.atid1 = identsRow[atom1]; |
| 1153 |
+ |
idat.atid2 = identsCol[atom2]; |
| 1154 |
|
//idat.atypes = make_pair( ff_->getAtomType(identsRow[atom1]), |
| 1155 |
|
// ff_->getAtomType(identsCol[atom2]) ); |
| 1156 |
|
|
| 1207 |
|
#else |
| 1208 |
|
|
| 1209 |
|
idat.atypes = make_pair( atypesLocal[atom1], atypesLocal[atom2]); |
| 1210 |
+ |
idat.atid1 = idents[atom1]; |
| 1211 |
+ |
idat.atid2 = idents[atom2]; |
| 1212 |
|
|
| 1213 |
|
if (storageLayout_ & DataStorage::dslAmat) { |
| 1214 |
|
idat.A1 = &(snap_->atomData.aMat[atom1]); |
| 1320 |
|
* first element of pair is row-indexed CutoffGroup |
| 1321 |
|
* second element of pair is column-indexed CutoffGroup |
| 1322 |
|
*/ |
| 1323 |
< |
vector<pair<int, int> > ForceMatrixDecomposition::buildNeighborList() { |
| 1324 |
< |
|
| 1325 |
< |
vector<pair<int, int> > neighborList; |
| 1323 |
> |
void ForceMatrixDecomposition::buildNeighborList(vector<pair<int,int> >& neighborList) { |
| 1324 |
> |
|
| 1325 |
> |
neighborList.clear(); |
| 1326 |
|
groupCutoffs cuts; |
| 1327 |
|
bool doAllPairs = false; |
| 1328 |
|
|
| 1587 |
|
saved_CG_positions_.clear(); |
| 1588 |
|
for (int i = 0; i < nGroups_; i++) |
| 1589 |
|
saved_CG_positions_.push_back(snap_->cgData.position[i]); |
| 1586 |
– |
|
| 1587 |
– |
return neighborList; |
| 1590 |
|
} |
| 1591 |
|
} //end namespace OpenMD |
