| 54 |
|
#include "types/FixedChargeAdapter.hpp" |
| 55 |
|
#include "types/FluctuatingChargeAdapter.hpp" |
| 56 |
|
#include "types/MultipoleAdapter.hpp" |
| 57 |
+ |
#ifdef HAVE_QHULL |
| 58 |
|
#include "math/ConvexHull.hpp" |
| 59 |
|
#include "math/AlphaHull.hpp" |
| 60 |
+ |
#endif |
| 61 |
|
|
| 62 |
|
using namespace std; |
| 63 |
|
namespace OpenMD { |
| 372 |
|
pCount++; |
| 373 |
|
} |
| 374 |
|
|
| 375 |
< |
MultipoleAdapter ma = MultipoleAdapter(atom->getAtomType()); |
| 376 |
< |
if (ma.isDipole() ) { |
| 375 |
< |
Vector3d u_i = atom->getElectroFrame().getColumn(2); |
| 376 |
< |
moment = ma.getDipoleMoment(); |
| 377 |
< |
moment *= debyeToCm; |
| 378 |
< |
dipoleVector += u_i * moment; |
| 375 |
> |
if (atom->isDipole()) { |
| 376 |
> |
dipoleVector += atom->getDipole() * debyeToCm; |
| 377 |
|
} |
| 378 |
|
} |
| 379 |
|
} |
| 862 |
|
|
| 863 |
|
RealType Thermo::getHullVolume(){ |
| 864 |
|
Snapshot* snap = info_->getSnapshotManager()->getCurrentSnapshot(); |
| 867 |
– |
|
| 868 |
– |
if (!snap->hasHullVolume) { |
| 865 |
|
|
| 866 |
+ |
#ifdef HAVE_QHULL |
| 867 |
+ |
if (!snap->hasHullVolume) { |
| 868 |
|
Hull* surfaceMesh_; |
| 869 |
|
|
| 870 |
|
Globals* simParams = info_->getSimParams(); |
| 900 |
|
snap->setHullVolume(surfaceMesh_->getVolume()); |
| 901 |
|
} |
| 902 |
|
return snap->getHullVolume(); |
| 903 |
< |
} |
| 903 |
> |
#else |
| 904 |
> |
return 0.0; |
| 905 |
> |
#endif |
| 906 |
> |
} |
| 907 |
|
} |
