| 36 |
|
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
|
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 38 |
|
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
| 39 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
| 39 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
> |
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 42 |
|
#include "parallel/ForceDecomposition.hpp" |
| 43 |
|
#include "math/Vector3.hpp" |
| 90 |
|
|
| 91 |
|
void ForceDecomposition::fillSelfData(SelfData &sdat, int atom1) { |
| 92 |
|
|
| 93 |
< |
sdat.atype = ff_->getAtomType(idents[atom1]); |
| 94 |
< |
|
| 95 |
< |
// Still Missing skippedCharge |
| 93 |
> |
sdat.atype = atypesLocal[atom1]; |
| 94 |
> |
|
| 95 |
> |
sdat.pot = &embeddingPot; |
| 96 |
> |
|
| 97 |
|
if (storageLayout_ & DataStorage::dslElectroFrame) { |
| 98 |
|
sdat.eFrame = &(snap_->atomData.electroFrame[atom1]); |
| 99 |
|
} |
| 130 |
|
// if we have changed the group identities or haven't set up the |
| 131 |
|
// saved positions we automatically will need a neighbor list update: |
| 132 |
|
|
| 133 |
< |
if ( saved_CG_positions_.size() != nGroups ) { |
| 132 |
< |
cerr << "build because size\n"; |
| 133 |
< |
return true; |
| 134 |
< |
} |
| 133 |
> |
if ( saved_CG_positions_.size() != nGroups ) return true; |
| 134 |
|
|
| 135 |
|
RealType dispmax = 0.0; |
| 136 |
|
Vector3d disp; |
| 149 |
|
dispmax = 2.0 * sqrt (3.0 * dispmax * dispmax); |
| 150 |
|
|
| 151 |
|
|
| 152 |
< |
if (dispmax > skinThickness_) { |
| 154 |
< |
cerr << "build because movement\n"; |
| 152 |
> |
if (dispmax > skinThickness_) |
| 153 |
|
return (dispmax > skinThickness_); |
| 154 |
< |
} else { |
| 157 |
< |
cerr << "not rebuilding\n"; |
| 158 |
< |
} |
| 154 |
> |
|
| 155 |
|
return false; |
| 156 |
|
} |
| 157 |
|
} |
