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/* |
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* Copyright (C) 2000-2004 Object Oriented Parallel Simulation Engine (OOPSE) project |
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* |
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* Contact: oopse@oopse.org |
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* |
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* This program is free software; you can redistribute it and/or |
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* modify it under the terms of the GNU Lesser General Public License |
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* as published by the Free Software Foundation; either version 2.1 |
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* of the License, or (at your option) any later version. |
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* All we ask is that proper credit is given for our work, which includes |
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* - but is not limited to - adding the above copyright notice to the beginning |
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* of your source code files, and to any copyright notice that you may distribute |
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* with programs based on this work. |
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* |
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* This program is distributed in the hope that it will be useful, |
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* but WITHOUT ANY WARRANTY; without even the implied warranty of |
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* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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* GNU Lesser General Public License for more details. |
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* |
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* You should have received a copy of the GNU Lesser General Public License |
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* along with this program; if not, write to the Free Software |
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* Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA. |
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/* |
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* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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* |
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* The University of Notre Dame grants you ("Licensee") a |
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* non-exclusive, royalty free, license to use, modify and |
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* redistribute this software in source and binary code form, provided |
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* that the following conditions are met: |
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* |
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* 1. Acknowledgement of the program authors must be made in any |
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* publication of scientific results based in part on use of the |
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* program. An acceptable form of acknowledgement is citation of |
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* the article in which the program was described (Matthew |
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* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
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* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
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* Parallel Simulation Engine for Molecular Dynamics," |
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* J. Comput. Chem. 26, pp. 252-271 (2005)) |
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* |
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* 2. Redistributions of source code must retain the above copyright |
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* notice, this list of conditions and the following disclaimer. |
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* |
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* 3. Redistributions in binary form must reproduce the above copyright |
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* notice, this list of conditions and the following disclaimer in the |
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* documentation and/or other materials provided with the |
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* distribution. |
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* |
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* This software is provided "AS IS," without a warranty of any |
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* kind. All express or implied conditions, representations and |
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* warranties, including any implied warranty of merchantability, |
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* fitness for a particular purpose or non-infringement, are hereby |
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* excluded. The University of Notre Dame and its licensors shall not |
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* be liable for any damages suffered by licensee as a result of |
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* using, modifying or distributing the software or its |
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* derivatives. In no event will the University of Notre Dame or its |
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* licensors be liable for any lost revenue, profit or data, or for |
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* direct, indirect, special, consequential, incidental or punitive |
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* damages, however caused and regardless of the theory of liability, |
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* arising out of the use of or inability to use software, even if the |
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* University of Notre Dame has been advised of the possibility of |
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* such damages. |
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*/ |
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/** |
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* @file SquareMatrix.hpp |
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* @author Teng Lin |
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SquareMatrix() { |
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for (unsigned int i = 0; i < Dim; i++) |
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for (unsigned int j = 0; j < Dim; j++) |
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data_[i][j] = 0.0; |
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this->data_[i][j] = 0.0; |
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} |
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|
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/** Constructs and initializes every element of this matrix to a scalar */ |
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SquareMatrix(Real s) : RectMatrix<Real, Dim, Dim>(s){ |
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} |
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|
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/** Constructs and initializes from an array */ |
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SquareMatrix(Real* array) : RectMatrix<Real, Dim, Dim>(array){ |
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} |
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/** copy constructor */ |
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SquareMatrix(const RectMatrix<Real, Dim, Dim>& m) : RectMatrix<Real, Dim, Dim>(m) { |
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} |
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Real tmp = 0; |
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for (unsigned int i = 0; i < Dim ; i++) |
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tmp += data_[i][i]; |
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tmp += this->data_[i][i]; |
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return tmp; |
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} |
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bool isSymmetric() const { |
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for (unsigned int i = 0; i < Dim - 1; i++) |
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for (unsigned int j = i; j < Dim; j++) |
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if (fabs(data_[i][j] - data_[j][i]) > oopse::epsilon) |
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if (fabs(this->data_[i][j] - this->data_[j][i]) > oopse::epsilon) |
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return false; |
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return true; |
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bool isDiagonal() const { |
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for (unsigned int i = 0; i < Dim ; i++) |
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for (unsigned int j = 0; j < Dim; j++) |
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if (i !=j && fabs(data_[i][j]) > oopse::epsilon) |
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if (i !=j && fabs(this->data_[i][j]) > oopse::epsilon) |
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return false; |
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return true; |
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return false; |
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for (unsigned int i = 0; i < Dim ; i++) |
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if (fabs(data_[i][i] - 1) > oopse::epsilon) |
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if (fabs(this->data_[i][i] - 1) > oopse::epsilon) |
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return false; |
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return true; |
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} |
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/** Return the transpose of this matrix */ |
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SquareMatrix<Real, Dim> transpose() const{ |
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SquareMatrix<Real, Dim> result; |
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for (unsigned int i = 0; i < Dim; i++) |
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for (unsigned int j = 0; j < Dim; j++) |
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result(j, i) = this->data_[i][j]; |
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return result; |
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} |
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/** @todo need implementation */ |
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void diagonalize() { |
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//jacobi(m, eigenValues, ortMat); |