| 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 <math.h> |
| 51 |
|
#include "primitives/Molecule.hpp" |
| 52 |
|
#include "utils/simError.h" |
| 53 |
|
#include "utils/PhysicalConstants.hpp" |
| 54 |
+ |
#include "types/MultipoleAdapter.hpp" |
| 55 |
|
|
| 56 |
|
namespace OpenMD { |
| 57 |
|
|
| 210 |
|
|
| 211 |
|
RealType volume = this->getVolume(); |
| 212 |
|
Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); |
| 213 |
< |
Mat3x3d tau = curSnapshot->statData.getTau(); |
| 213 |
> |
Mat3x3d tau = curSnapshot->getTau(); |
| 214 |
|
|
| 215 |
|
pressureTensor = (p_global + PhysicalConstants::energyConvert* tau)/volume; |
| 216 |
|
|
| 365 |
|
} |
| 366 |
|
} |
| 367 |
|
|
| 368 |
< |
if (atom->isDipole() ) { |
| 368 |
> |
MultipoleAdapter ma = MultipoleAdapter(atom->getAtomType()); |
| 369 |
> |
if (ma.isDipole() ) { |
| 370 |
|
Vector3d u_i = atom->getElectroFrame().getColumn(2); |
| 371 |
< |
GenericData* data = dynamic_cast<DirectionalAtomType*>(atom->getAtomType())->getPropertyByName("Dipole"); |
| 372 |
< |
if (data != NULL) { |
| 373 |
< |
moment = (dynamic_cast<DoubleGenericData*>(data))->getData(); |
| 371 |
< |
|
| 372 |
< |
moment *= debyeToCm; |
| 373 |
< |
dipoleVector += u_i * moment; |
| 374 |
< |
} |
| 371 |
> |
moment = ma.getDipoleMoment(); |
| 372 |
> |
moment *= debyeToCm; |
| 373 |
> |
dipoleVector += u_i * moment; |
| 374 |
|
} |
| 375 |
|
} |
| 376 |
|
} |
