--- trunk/src/math/Vector3.hpp 2005/03/01 20:10:14 385 +++ trunk/src/math/Vector3.hpp 2012/08/22 02:28:28 1782 @@ -1,4 +1,4 @@ - /* +/* * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. * * The University of Notre Dame grants you ("Licensee") a @@ -6,19 +6,10 @@ * 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. @@ -37,6 +28,16 @@ * arising out of the use of or inability to use software, even if the * 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] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). + * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). */ /** @@ -54,7 +55,7 @@ #include "Vector.hpp" -namespace oopse { +namespace OpenMD { /** * @class Vector3 Vector3.hpp "math/Vector3.hpp" @@ -132,7 +133,7 @@ namespace oopse { * @see #vector::dot */ template - Vector3 cross( const Vector3& v1, const Vector3& v2 ) { + inline Vector3 cross( const Vector3& v1, const Vector3& v2 ) { Vector3 result; result.x() = v1.y() * v2.z() - v1.z() * v2.y(); @@ -142,15 +143,28 @@ namespace oopse { return result; } + + /** + * Returns the linear indexing for integer vectors. Compare to + * Rapaport's VLinear + * + * @param p first vector + * @param s second vector + */ + template + inline Real Vlinear( const Vector3& p, const Vector3& s ) { + return (p.z() * s.y() + p.y()) * s.x() + p.x(); + } + typedef Vector3 Vector3i; - typedef Vector3 Vector3d; + typedef Vector3 Vector3d; - const Vector3d V3Zero(0.0 , 0.0, 0.0); - const Vector3d V3X( 1.0, 0.0, 0.0 ) ; - const Vector3d V3Y( 0.0, 1.0, 0.0 ) ; - const Vector3d V3Z ( 0.0, 0.0, 1.0 ) ; - + const Vector3d V3Zero(0.0 , 0.0, 0.0); + const Vector3d V3X( 1.0, 0.0, 0.0 ) ; + const Vector3d V3Y( 0.0, 1.0, 0.0 ) ; + const Vector3d V3Z ( 0.0, 0.0, 1.0 ) ; + } #endif