| 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 |
|
|
| 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(); |
| 372 |
< |
|
| 373 |
< |
moment *= debyeToCm; |
| 374 |
< |
dipoleVector += u_i * moment; |
| 375 |
< |
} |
| 371 |
> |
moment = ma.getDipoleMoment(); |
| 372 |
> |
moment *= debyeToCm; |
| 373 |
> |
dipoleVector += u_i * moment; |
| 374 |
|
} |
| 375 |
|
} |
| 376 |
|
} |
