| 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" |
| 89 |
|
} |
| 90 |
|
|
| 91 |
|
OpenMDBitSet HullFinder::findHull() { |
| 91 |
– |
StuntDouble* sd; |
| 92 |
|
Snapshot* currSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); |
| 93 |
|
OpenMDBitSet bsResult(nStuntDoubles_); |
| 94 |
|
#ifdef HAVE_QHULL |
| 95 |
|
surfaceMesh_->computeHull(localSites_); |
| 96 |
|
#else |
| 97 |
|
sprintf( painCave.errMsg, |
| 98 |
< |
"HullFinder error: Hull calculation is not possible without libqhull.\n", |
| 99 |
< |
"Please rebuild OpenMD with qhull enabled."); |
| 98 |
> |
"HullFinder : Hull calculation is not possible without libqhull.\n" |
| 99 |
> |
"\tPlease rebuild OpenMD with qhull enabled."); |
| 100 |
|
painCave.severity = OPENMD_ERROR; |
| 101 |
|
painCave.isFatal = 1; |
| 102 |
|
simError(); |
