--- trunk/src/math/ConvexHull.hpp 2007/11/22 16:39:45 1188 +++ branches/development/src/math/ConvexHull.hpp 2010/07/09 23:08:25 1465 @@ -1,23 +1,14 @@ -/* Copyright (c) 2006 The University of Notre Dame. All Rights Reserved. +/* Copyright (c) 2008, 2009 The University of Notre Dame. All Rights Reserved. * * The University of Notre Dame grants you ("Licensee") a * non-exclusive, royalty free, license to use, modify and * redistribute this software in source and binary code form, provided * that the following conditions are met: * - * 1. Acknowledgement of the program authors must be made in any - * publication of scientific results based in part on use of the - * program. An acceptable form of acknowledgement is citation of - * the article in which the program was described (Matthew - * A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher - * J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented - * Parallel Simulation Engine for Molecular Dynamics," - * J. Comput. Chem. 26, pp. 252-271 (2005)) - * - * 2. Redistributions of source code must retain the above copyright + * 1. Redistributions of source code must retain the above copyright * notice, this list of conditions and the following disclaimer. * - * 3. Redistributions in binary form must reproduce the above copyright + * 2. Redistributions in binary form must reproduce the above copyright * notice, this list of conditions and the following disclaimer in the * documentation and/or other materials provided with the * distribution. @@ -37,14 +28,23 @@ * University of Notre Dame has been advised of the possibility of * such damages. * + * SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your + * research, please cite the appropriate papers when you publish your + * work. Good starting points are: + * + * [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). * + * * ConvexHull.hpp * * Purpose: To calculate convexhull, hull volume using the QuickHull algorithm provided by QHull. * * Created by Charles F. Vardeman II on 11 Dec 2006. * @author Charles F. Vardeman II - * @version $Id: ConvexHull.hpp,v 1.4 2007-11-22 16:39:45 chuckv Exp $ + * @version $Id$ * */ @@ -53,42 +53,40 @@ #include "math/Vector3.hpp" #include "config.h" +#include "math/Hull.hpp" +#include "math/Triangle.hpp" #include #include #include -extern "C" -{ -#include "QuickHull/qhull.h" -#include "QuickHull/mem.h" -#include "QuickHull/qset.h" -#include "QuickHull/geom.h" -#include "QuickHull/merge.h" -#include "QuickHull/poly.h" -#include "QuickHull/io.h" -#include "QuickHull/stat.h" -} - -namespace oopse { - class ConvexHull { +namespace OpenMD { + class ConvexHull : public Hull { public: - ConvexHull(); - virtual ~ConvexHull() {} - bool genHull(std::vector pos); - //std::vector getHull(); - RealType getVolume(); - //RealType getRadius(); - // RealType getInscribedRadius(); - void geomviewHull(const std::string& geomFileName); + + ConvexHull(); + virtual ~ConvexHull(){}; + + void computeHull( std::vector bodydoubles ); + + /* Total area of Hull*/ + RealType getArea(){return area_;} + + /* Total Volume enclosed by Hull */ + RealType getVolume(){ return volume_; } + + std::vector getMesh(){return Triangles_;} + void printHull(const std::string& geomFileName); + protected: - double volume_; - double area_; + RealType volume_; + RealType area_; int dim_; const std::string options_; + private: + std::vector Triangles_; }; } - #endif /*MATH_CONVEXHULL_HPP_*/