| 88 |
|
} |
| 89 |
|
|
| 90 |
|
void ForceDecomposition::fillSelfData(SelfData &sdat, int atom1) { |
| 91 |
< |
|
| 92 |
< |
// Still Missing atype, skippedCharge, potVec pot, |
| 91 |
> |
|
| 92 |
> |
sdat.atype = ff_->getAtomType(idents[atom1]); |
| 93 |
> |
|
| 94 |
> |
// Still Missing skippedCharge |
| 95 |
|
if (storageLayout_ & DataStorage::dslElectroFrame) { |
| 96 |
|
sdat.eFrame = &(snap_->atomData.electroFrame[atom1]); |
| 97 |
|
} |
| 149 |
|
if (dispmax > skinThickness_) { |
| 150 |
|
cerr << "build because movement\n"; |
| 151 |
|
return (dispmax > skinThickness_); |
| 152 |
+ |
} else { |
| 153 |
+ |
cerr << "not rebuilding\n"; |
| 154 |
|
} |
| 155 |
|
return false; |
| 156 |
|
} |