| 87 |
|
cellOffsets_.push_back( Vector3i(1, -1,1) ); |
| 88 |
|
} |
| 89 |
|
|
| 90 |
< |
void ForceDecomposition::fillSelfData(SelfData sdat, int atom1) { |
| 91 |
< |
|
| 92 |
< |
// Still Missing atype, skippedCharge, potVec pot, |
| 90 |
> |
void ForceDecomposition::fillSelfData(SelfData &sdat, int atom1) { |
| 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 |
|
} |
| 124 |
|
// if we have changed the group identities or haven't set up the |
| 125 |
|
// saved positions we automatically will need a neighbor list update: |
| 126 |
|
|
| 127 |
< |
if ( saved_CG_positions_.size() != nGroups ) return true; |
| 127 |
> |
if ( saved_CG_positions_.size() != nGroups ) { |
| 128 |
> |
cerr << "build because size\n"; |
| 129 |
> |
return true; |
| 130 |
> |
} |
| 131 |
|
|
| 132 |
|
RealType dispmax = 0.0; |
| 133 |
|
Vector3d disp; |
| 145 |
|
// a conservative test of list skin crossings |
| 146 |
|
dispmax = 2.0 * sqrt (3.0 * dispmax * dispmax); |
| 147 |
|
|
| 148 |
< |
return (dispmax > skinThickness_); |
| 148 |
> |
|
| 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 |
|
} |
| 157 |
|
} |
