--- branches/development/src/math/ConvexHull.hpp 2010/07/09 23:08:25 1465 +++ branches/development/src/math/ConvexHull.hpp 2013/04/03 21:32:13 1858 @@ -34,10 +34,10 @@ * * [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). + * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). + * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). + * [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). * * - * * ConvexHull.hpp * * Purpose: To calculate convexhull, hull volume using the QuickHull algorithm provided by QHull. @@ -76,12 +76,16 @@ namespace OpenMD { /* Total Volume enclosed by Hull */ RealType getVolume(){ return volume_; } + /* Bounding Box for Hull sites */ + Mat3x3d getBoundingBox(){ return boundingBox_; } + std::vector getMesh(){return Triangles_;} void printHull(const std::string& geomFileName); protected: RealType volume_; RealType area_; + Mat3x3d boundingBox_; int dim_; const std::string options_;