--- trunk/src/selection/HullFinder.cpp 2010/04/21 19:05:04 1438 +++ branches/development/src/selection/HullFinder.cpp 2012/07/06 22:01:58 1767 @@ -36,7 +36,8 @@ * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). - * [4] Vardeman & Gezelter, in progress (2009). + * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). + * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). */ #include "selection/HullFinder.hpp" @@ -84,23 +85,23 @@ namespace OpenMD { } #ifdef HAVE_QHULL surfaceMesh_ = new ConvexHull(); -#else - sprintf( painCave.errMsg, - "Hullfinder error: Hull calculation not possible without libqhull.\n", - "Please rebuild with Qhull"); - painCave.severity = OPENMD_ERROR; - painCave.isFatal = 1; - simError(); - #endif } OpenMDBitSet HullFinder::findHull() { - StuntDouble* sd; Snapshot* currSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); OpenMDBitSet bsResult(nStuntDoubles_); - +#ifdef HAVE_QHULL surfaceMesh_->computeHull(localSites_); +#else + sprintf( painCave.errMsg, + "HullFinder : Hull calculation is not possible without libqhull.\n" + "\tPlease rebuild OpenMD with qhull enabled."); + painCave.severity = OPENMD_ERROR; + painCave.isFatal = 1; + simError(); +#endif + std::vector sMesh = surfaceMesh_->getMesh(); int nTriangles = sMesh.size(); // Loop over the mesh faces