| 35 |
|
* |
| 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). |
| 38 |
> |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
| 39 |
|
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
|
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 45 |
|
#include "io/DumpReader.hpp" |
| 46 |
|
#include "primitives/Molecule.hpp" |
| 47 |
|
#include "utils/NumericConstant.hpp" |
| 48 |
+ |
#include "types/MultipoleAdapter.hpp" |
| 49 |
|
namespace OpenMD { |
| 50 |
|
|
| 51 |
|
|
| 152 |
|
currentSnapshot_->wrapVector(pos); |
| 153 |
|
Vector3d vecHeadUpper; |
| 154 |
|
if (pos.z() >= avgZ){ |
| 155 |
< |
vecHeadUpper = j1->getElectroFrame().getColumn(2); |
| 155 |
> |
AtomType* atype1 = static_cast<Atom*>(j1)->getAtomType(); |
| 156 |
> |
MultipoleAdapter ma1 = MultipoleAdapter(atype1); |
| 157 |
> |
if (ma1.isDipole()) |
| 158 |
> |
vecHeadUpper = j1->getDipole(); |
| 159 |
> |
else |
| 160 |
> |
vecHeadUpper = j1->getA().transpose()*V3Z; |
| 161 |
|
nUpper++; |
| 162 |
|
} |
| 163 |
|
Vector3d vecHeadLower; |
| 164 |
|
if (pos.z() <= avgZ){ |
| 165 |
< |
vecHeadLower = j1->getElectroFrame().getColumn(2); |
| 165 |
> |
AtomType* atype1 = static_cast<Atom*>(j1)->getAtomType(); |
| 166 |
> |
MultipoleAdapter ma1 = MultipoleAdapter(atype1); |
| 167 |
> |
if (ma1.isDipole()) |
| 168 |
> |
vecHeadLower = j1->getDipole(); |
| 169 |
> |
else |
| 170 |
> |
vecHeadLower = j1->getA().transpose() * V3Z; |
| 171 |
|
nLower++; |
| 172 |
|
} |
| 173 |
|
orderTensorHeadUpper +=outProduct(vecHeadUpper, vecHeadUpper); |
