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 |
|
} |