--- trunk/src/math/Hull.hpp 2008/10/20 19:36:32 1307 +++ trunk/src/math/Hull.hpp 2013/06/16 15:15:42 1879 @@ -1,23 +1,14 @@ -/* Copyright (c) 2008 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, 234107 (2008). + * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). + * [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). * * * Hull.hpp * - * Purpose: Provide common interface for computing hulls in oopse. + * Purpose: Provide common interface for computing hulls in OpenMD. * * Created by Charles F. Vardeman II on 27 July 2008. * @author Charles F. Vardeman II - * @version $Id: Hull.hpp,v 1.2 2008-10-20 19:36:32 chuckv Exp $ + * @version $Id$ * */ @@ -60,19 +60,14 @@ #include #include - - -namespace oopse { +namespace OpenMD { class Hull { public: virtual ~Hull(){}; virtual void computeHull(std::vector bodydoubles)=0; virtual RealType getArea()=0; //Total area of Hull - virtual int getNs()=0; //Number of Surface Atoms - virtual int getNMeshElements()=0; //Number of polygons in surface mesh - virtual RealType getVolume()=0; //Total Volume inclosed by Hull - virtual std::vector< StuntDouble* > getSurfaceAtoms()=0; //Returns a list of surface atoms - virtual std::vector getMesh()=0; + virtual RealType getVolume()=0; //Total Volume enclosed by Hull + virtual std::vector getMesh()=0; virtual void printHull(const std::string& geomFileName)=0; }; }