--- trunk/src/math/AlphaHull.hpp 2010/05/10 17:28:26 1442 +++ trunk/src/math/AlphaHull.hpp 2015/02/20 15:12:07 2056 @@ -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). * * - * * AlphaHull.hpp * * Purpose: To calculate alphahull, hull volume using the QuickHull algorithm provided by QHull. @@ -60,34 +60,36 @@ #include #include - namespace OpenMD { class AlphaHull : public Hull { public: - - AlphaHull(double alpha); + + AlphaHull(RealType alpha); virtual ~AlphaHull(){}; - + void computeHull( std::vector bodydoubles ); - + /* Total area of Hull*/ - RealType getArea(){return area_;} - + RealType getArea(){ return area_; } + /* Total Volume enclosed by Hull */ RealType getVolume(){ return volume_; } - - std::vector getMesh(){return Triangles_;} + + vector getMesh(){ return Triangles_; } void printHull(const std::string& geomFileName); - + protected: - RealType volume_; - RealType area_; int dim_; - double alpha_; + RealType alpha_; const std::string options_; private: + // These variables are private so that each new hull returns + // information about itself. + RealType volume_; + RealType area_; std::vector Triangles_; + }; } -#endif /*MATH_CONVEXHULL_HPP_*/ +#endif