| 85 |
|
vector<RealType> pot_local(N_INTERACTION_FAMILIES, 0.0); |
| 86 |
|
|
| 87 |
|
// gather the information for atomtype IDs (atids): |
| 88 |
< |
AtomCommIntI->gather(info_->getIdentArray(), identsRow); |
| 89 |
< |
AtomCommIntJ->gather(info_->getIdentArray(), identsCol); |
| 88 |
> |
vector<int> identsLocal = info_->getIdentArray(); |
| 89 |
> |
identsRow.reserve(nAtomsInRow); |
| 90 |
> |
identsCol.reserve(nAtomsInCol); |
| 91 |
|
|
| 92 |
+ |
AtomCommIntI->gather(identsLocal, identsRow); |
| 93 |
+ |
AtomCommIntJ->gather(identsLocal, identsCol); |
| 94 |
+ |
|
| 95 |
|
AtomLocalToGlobal = info_->getLocalToGlobalAtomIndex(); |
| 96 |
|
AtomCommIntI->gather(AtomLocalToGlobal, AtomRowToGlobal); |
| 97 |
|
AtomCommIntJ->gather(AtomLocalToGlobal, AtomColToGlobal); |
| 100 |
|
cgCommIntI->gather(cgLocalToGlobal, cgRowToGlobal); |
| 101 |
|
cgCommIntJ->gather(cgLocalToGlobal, cgColToGlobal); |
| 102 |
|
|
| 103 |
< |
|
| 100 |
< |
|
| 103 |
> |
|
| 104 |
|
|
| 102 |
– |
|
| 103 |
– |
|
| 105 |
|
// still need: |
| 106 |
|
// topoDist |
| 107 |
|
// exclude |
