| 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 "selection/HullFinder.hpp" |
| 82 |
|
stuntdoubles_[rb->getGlobalIndex()] = rb; |
| 83 |
|
} |
| 84 |
|
|
| 85 |
< |
} |
| 86 |
< |
surfaceMesh_ = new ConvexHull(); |
| 85 |
> |
} |
| 86 |
> |
#ifdef HAVE_QHULL |
| 87 |
> |
surfaceMesh_ = new ConvexHull(); |
| 88 |
> |
#endif |
| 89 |
|
} |
| 90 |
|
|
| 91 |
|
OpenMDBitSet HullFinder::findHull() { |
| 92 |
|
StuntDouble* sd; |
| 93 |
|
Snapshot* currSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); |
| 94 |
|
OpenMDBitSet bsResult(nStuntDoubles_); |
| 95 |
< |
|
| 95 |
> |
#ifdef HAVE_QHULL |
| 96 |
|
surfaceMesh_->computeHull(localSites_); |
| 97 |
+ |
#else |
| 98 |
+ |
sprintf( painCave.errMsg, |
| 99 |
+ |
"HullFinder : Hull calculation is not possible without libqhull.\n" |
| 100 |
+ |
"\tPlease rebuild OpenMD with qhull enabled."); |
| 101 |
+ |
painCave.severity = OPENMD_ERROR; |
| 102 |
+ |
painCave.isFatal = 1; |
| 103 |
+ |
simError(); |
| 104 |
+ |
#endif |
| 105 |
+ |
|
| 106 |
|
std::vector<Triangle> sMesh = surfaceMesh_->getMesh(); |
| 107 |
|
int nTriangles = sMesh.size(); |
| 108 |
|
// Loop over the mesh faces |
