--- trunk/src/math/SquareMatrix.hpp 2004/10/22 23:09:57 146 +++ trunk/src/math/SquareMatrix.hpp 2005/03/01 20:10:14 385 @@ -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 SquareMatrix.hpp * @author Teng Lin @@ -52,9 +68,18 @@ namespace oopse { SquareMatrix() { for (unsigned int i = 0; i < Dim; i++) for (unsigned int j = 0; j < Dim; j++) - data_[i][j] = 0.0; + this->data_[i][j] = 0.0; } + + /** Constructs and initializes every element of this matrix to a scalar */ + SquareMatrix(Real s) : RectMatrix(s){ + } + + /** Constructs and initializes from an array */ + SquareMatrix(Real* array) : RectMatrix(array){ + } + /** copy constructor */ SquareMatrix(const RectMatrix& m) : RectMatrix(m) { } @@ -104,7 +129,7 @@ namespace oopse { Real tmp = 0; for (unsigned int i = 0; i < Dim ; i++) - tmp += data_[i][i]; + tmp += this->data_[i][i]; return tmp; } @@ -113,7 +138,7 @@ namespace oopse { bool isSymmetric() const { for (unsigned int i = 0; i < Dim - 1; i++) for (unsigned int j = i; j < Dim; j++) - if (fabs(data_[i][j] - data_[j][i]) > oopse::epsilon) + if (fabs(this->data_[i][j] - this->data_[j][i]) > oopse::epsilon) return false; return true; @@ -132,7 +157,7 @@ namespace oopse { bool isDiagonal() const { for (unsigned int i = 0; i < Dim ; i++) for (unsigned int j = 0; j < Dim; j++) - if (i !=j && fabs(data_[i][j]) > oopse::epsilon) + if (i !=j && fabs(this->data_[i][j]) > oopse::epsilon) return false; return true; @@ -144,12 +169,23 @@ namespace oopse { return false; for (unsigned int i = 0; i < Dim ; i++) - if (fabs(data_[i][i] - 1) > oopse::epsilon) + if (fabs(this->data_[i][i] - 1) > oopse::epsilon) return false; return true; } + /** Return the transpose of this matrix */ + SquareMatrix transpose() const{ + SquareMatrix result; + + for (unsigned int i = 0; i < Dim; i++) + for (unsigned int j = 0; j < Dim; j++) + result(j, i) = this->data_[i][j]; + + return result; + } + /** @todo need implementation */ void diagonalize() { //jacobi(m, eigenValues, ortMat);