87 |
|
cellOffsets_.push_back( Vector3i(1, -1,1) ); |
88 |
|
} |
89 |
|
|
90 |
< |
SelfData ForceDecomposition::fillSelfData(int atom1) { |
91 |
< |
SelfData sdat; |
90 |
> |
void ForceDecomposition::fillSelfData(SelfData sdat, int atom1) { |
91 |
> |
|
92 |
|
// Still Missing atype, skippedCharge, potVec pot, |
93 |
|
if (storageLayout_ & DataStorage::dslElectroFrame) { |
94 |
|
sdat.eFrame = &(snap_->atomData.electroFrame[atom1]); |
113 |
|
if (storageLayout_ & DataStorage::dslParticlePot) { |
114 |
|
sdat.particlePot = &(snap_->atomData.particlePot[atom1]); |
115 |
|
} |
116 |
– |
|
117 |
– |
return sdat; |
116 |
|
} |
117 |
|
|
118 |
|
bool ForceDecomposition::checkNeighborList() { |