--- branches/development/src/selection/HullFinder.cpp 2013/01/10 14:06:34 1831 +++ branches/development/src/selection/HullFinder.cpp 2013/05/15 15:09:35 1874 @@ -35,7 +35,7 @@ * * [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). + * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). */ @@ -88,8 +88,11 @@ namespace OpenMD { #endif } + HullFinder::~HullFinder() { + delete surfaceMesh_; + } + OpenMDBitSet HullFinder::findHull() { - Snapshot* currSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); OpenMDBitSet bsResult(nStuntDoubles_); #ifdef HAVE_QHULL surfaceMesh_->computeHull(localSites_); @@ -97,13 +100,12 @@ namespace OpenMD { 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(); + painCave.severity = OPENMD_ERROR; + painCave.isFatal = 1; + simError(); #endif std::vector sMesh = surfaceMesh_->getMesh(); - int nTriangles = sMesh.size(); // Loop over the mesh faces std::vector::iterator face; std::vector::iterator vertex; @@ -124,7 +126,6 @@ namespace OpenMD { } OpenMDBitSet HullFinder::findHull(int frame) { - Snapshot* currSnapshot = info_->getSnapshotManager()->getSnapshot(frame); OpenMDBitSet bsResult(nStuntDoubles_); #ifdef HAVE_QHULL surfaceMesh_->computeHull(localSites_); @@ -138,7 +139,6 @@ namespace OpenMD { #endif std::vector sMesh = surfaceMesh_->getMesh(); - int nTriangles = sMesh.size(); // Loop over the mesh faces std::vector::iterator face; std::vector::iterator vertex;