--- trunk/OOPSE-4/src/math/SquareMatrix3.hpp 2004/10/25 22:46:19 1644 +++ trunk/OOPSE-4/src/math/SquareMatrix3.hpp 2005/01/12 22:41:40 1930 @@ -1,28 +1,44 @@ -/* - * Copyright (C) 2000-2004 Object Oriented Parallel Simulation Engine (OOPSE) project - * - * Contact: oopse@oopse.org - * - * This program is free software; you can redistribute it and/or - * modify it under the terms of the GNU Lesser General Public License - * as published by the Free Software Foundation; either version 2.1 - * of the License, or (at your option) any later version. - * All we ask is that proper credit is given for our work, which includes - * - but is not limited to - adding the above copyright notice to the beginning - * of your source code files, and to any copyright notice that you may distribute - * with programs based on this work. - * - * This program is distributed in the hope that it will be useful, - * but WITHOUT ANY WARRANTY; without even the implied warranty of - * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the - * GNU Lesser General Public License for more details. - * - * You should have received a copy of the GNU Lesser General Public License - * along with this program; if not, write to the Free Software - * Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA. + /* + * Copyright (c) 2005 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 + * notice, this list of conditions and the following disclaimer. + * + * 3. 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. + * + * This software is provided "AS IS," without a warranty of any + * kind. All express or implied conditions, representations and + * warranties, including any implied warranty of merchantability, + * fitness for a particular purpose or non-infringement, are hereby + * excluded. The University of Notre Dame and its licensors shall not + * be liable for any damages suffered by licensee as a result of + * using, modifying or distributing the software or its + * derivatives. In no event will the University of Notre Dame or its + * licensors be liable for any lost revenue, profit or data, or for + * direct, indirect, special, consequential, incidental or punitive + * damages, however caused and regardless of the theory of liability, + * 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. */ - + /** * @file SquareMatrix3.hpp * @author Teng Lin @@ -61,7 +77,7 @@ namespace oopse { /** copy constructor */ SquareMatrix3(const SquareMatrix& m) : SquareMatrix(m) { } - + SquareMatrix3( const Vector3& eulerAngles) { setupRotMat(eulerAngles); } @@ -87,6 +103,12 @@ namespace oopse { return *this; } + + SquareMatrix3& operator =(const Quaternion& q) { + this->setupRotMat(q); + return *this; + } + /** * Sets this matrix to a rotation matrix by three euler angles * @ param euler @@ -209,8 +231,11 @@ namespace oopse { */ Vector3 toEulerAngles() { Vector3 myEuler; - Real phi,theta,psi,eps; - Real ctheta,stheta; + Real phi; + Real theta; + Real psi; + Real ctheta; + Real stheta; // set the tolerance for Euler angles and rotation elements @@ -260,13 +285,18 @@ namespace oopse { return(x + y + z); } + + /** Returns the trace of this matrix. */ + Real trace() const { + return data_[0][0] + data_[1][1] + data_[2][2]; + } /** * Sets the value of this matrix to the inversion of itself. * @note since simple algorithm can be applied to inverse the 3 by 3 matrix, we hide the * implementation of inverse in SquareMatrix class */ - SquareMatrix3 inverse() { + SquareMatrix3 inverse() const { SquareMatrix3 m; double det = determinant(); if (fabs(det) <= oopse::epsilon) { @@ -435,7 +465,40 @@ namespace oopse { // transpose the eigenvectors back again v = v.transpose(); return ; + } + + /** + * Return the multiplication of two matrixes (m1 * m2). + * @return the multiplication of two matrixes + * @param m1 the first matrix + * @param m2 the second matrix + */ + template + inline SquareMatrix3 operator *(const SquareMatrix3& m1, const SquareMatrix3& m2) { + SquareMatrix3 result; + + for (unsigned int i = 0; i < 3; i++) + for (unsigned int j = 0; j < 3; j++) + for (unsigned int k = 0; k < 3; k++) + result(i, j) += m1(i, k) * m2(k, j); + + return result; } + + template + inline SquareMatrix3 outProduct(const Vector3& v1, const Vector3& v2) { + SquareMatrix3 result; + + for (unsigned int i = 0; i < 3; i++) { + for (unsigned int j = 0; j < 3; j++) { + result(i, j) = v1[i] * v2[j]; + } + } + + return result; + } + + typedef SquareMatrix3 Mat3x3d; typedef SquareMatrix3 RotMat3x3d;