| 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 |
|
|
| 43 |
|
#include "visitors/LipidTransVisitor.hpp" |
| 44 |
+ |
#include "types/MultipoleAdapter.hpp" |
| 45 |
|
#include "utils/simError.h" |
| 46 |
|
|
| 47 |
|
namespace OpenMD { |
| 91 |
|
origin_ = originDatom_->getPos(); |
| 92 |
|
Vector3d v1 = ref - origin_; |
| 93 |
|
info_->getSnapshotManager()->getCurrentSnapshot()->wrapVector(v1); |
| 94 |
< |
Vector3d zaxis = originDatom_->getElectroFrame().getColumn(2); |
| 94 |
> |
|
| 95 |
> |
MultipoleAdapter ma = MultipoleAdapter(originDatom_->getAtomType()); |
| 96 |
> |
Vector3d zaxis; |
| 97 |
> |
if (ma.isDipole() ) { |
| 98 |
> |
zaxis = originDatom_->getDipole(); |
| 99 |
> |
} else { |
| 100 |
> |
zaxis = originDatom_->getA().transpose()*V3Z; |
| 101 |
> |
} |
| 102 |
> |
|
| 103 |
|
Vector3d xaxis = cross(v1, zaxis); |
| 104 |
|
Vector3d yaxis = cross(zaxis, xaxis); |
| 105 |
|
|
| 137 |
|
Vector3d tmp= atomInfo->pos - origin_; |
| 138 |
|
currSnapshot->wrapVector(tmp); |
| 139 |
|
atomInfo->pos = rotMat_ * tmp;; |
| 140 |
< |
atomInfo->dipole = rotMat_ * atomInfo->dipole; |
| 140 |
> |
atomInfo->vec = rotMat_ * atomInfo->vec; |
| 141 |
|
} |
| 142 |
|
} |
| 143 |
|
|
