--- trunk/src/math/Triangle.hpp 2008/12/05 16:20:39 1325 +++ trunk/src/math/Triangle.hpp 2009/11/25 20:02:06 1390 @@ -5,19 +5,10 @@ * 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). * + * * Triangle.hpp * - * Purpose: Provide basic triangle class for oopse. Hates Particle class. + * Purpose: Provide basic triangle class for OpenMD. Hates Particle class. * * Created by Charles F. Vardeman II on 29 July 2008. * @author Charles F. Vardeman II - * @version $Id: Triangle.hpp,v 1.4 2008-12-05 16:20:39 chuckv Exp $ + * @version $Id: Triangle.hpp,v 1.6 2009-11-25 20:02:01 gezelter Exp $ * */ @@ -53,18 +53,19 @@ #define MATH_FACET_HPP #include "math/Vector3.hpp" +#include "math/SquareMatrix3.hpp" #include "config.h" #include "primitives/StuntDouble.hpp" #include -namespace oopse { +namespace OpenMD { /** * @class Triangle * - * Triangle provides geometric data to oopse. Triangle includes + * Triangle provides geometric data to OpenMD. Triangle includes * information about the normal, centroid and the atoms * that belong to this triangle. */ @@ -180,9 +181,12 @@ namespace oopse { return a1 * b1 * c1 / sqrt(t1 * t2 * t3 * t4); } + Mat3x3d computeHydrodynamicTensor(RealType viscosity); private: + Mat3x3d hydro_tensor(const Vector3d& ri, const Vector3d& rj0, const Vector3d& rj1, const Vector3d& rj2,RealType s, RealType viscosity); + /* Local Indentity of vertex atoms in pos array*/ std::vector vertexSD_; Vector3d normal_; @@ -202,7 +206,7 @@ namespace oopse { -} //End Namespace oopse +} //end namespace OpenMD