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1 | < | /* |
2 | < | * Copyright (C) 2000-2004 Object Oriented Parallel Simulation Engine (OOPSE) project |
3 | < | * |
4 | < | * Contact: oopse@oopse.org |
5 | < | * |
6 | < | * This program is free software; you can redistribute it and/or |
7 | < | * modify it under the terms of the GNU Lesser General Public License |
8 | < | * as published by the Free Software Foundation; either version 2.1 |
9 | < | * of the License, or (at your option) any later version. |
10 | < | * All we ask is that proper credit is given for our work, which includes |
11 | < | * - but is not limited to - adding the above copyright notice to the beginning |
12 | < | * of your source code files, and to any copyright notice that you may distribute |
13 | < | * with programs based on this work. |
14 | < | * |
15 | < | * This program is distributed in the hope that it will be useful, |
16 | < | * but WITHOUT ANY WARRANTY; without even the implied warranty of |
17 | < | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
18 | < | * GNU Lesser General Public License for more details. |
19 | < | * |
20 | < | * You should have received a copy of the GNU Lesser General Public License |
21 | < | * along with this program; if not, write to the Free Software |
22 | < | * Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA. |
1 | > | /* |
2 | > | * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
3 | * | |
4 | + | * The University of Notre Dame grants you ("Licensee") a |
5 | + | * non-exclusive, royalty free, license to use, modify and |
6 | + | * redistribute this software in source and binary code form, provided |
7 | + | * that the following conditions are met: |
8 | + | * |
9 | + | * 1. Acknowledgement of the program authors must be made in any |
10 | + | * publication of scientific results based in part on use of the |
11 | + | * program. An acceptable form of acknowledgement is citation of |
12 | + | * the article in which the program was described (Matthew |
13 | + | * A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
14 | + | * J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
15 | + | * Parallel Simulation Engine for Molecular Dynamics," |
16 | + | * J. Comput. Chem. 26, pp. 252-271 (2005)) |
17 | + | * |
18 | + | * 2. Redistributions of source code must retain the above copyright |
19 | + | * notice, this list of conditions and the following disclaimer. |
20 | + | * |
21 | + | * 3. Redistributions in binary form must reproduce the above copyright |
22 | + | * notice, this list of conditions and the following disclaimer in the |
23 | + | * documentation and/or other materials provided with the |
24 | + | * distribution. |
25 | + | * |
26 | + | * This software is provided "AS IS," without a warranty of any |
27 | + | * kind. All express or implied conditions, representations and |
28 | + | * warranties, including any implied warranty of merchantability, |
29 | + | * fitness for a particular purpose or non-infringement, are hereby |
30 | + | * excluded. The University of Notre Dame and its licensors shall not |
31 | + | * be liable for any damages suffered by licensee as a result of |
32 | + | * using, modifying or distributing the software or its |
33 | + | * derivatives. In no event will the University of Notre Dame or its |
34 | + | * licensors be liable for any lost revenue, profit or data, or for |
35 | + | * direct, indirect, special, consequential, incidental or punitive |
36 | + | * damages, however caused and regardless of the theory of liability, |
37 | + | * arising out of the use of or inability to use software, even if the |
38 | + | * University of Notre Dame has been advised of the possibility of |
39 | + | * such damages. |
40 | */ | |
41 | < | |
26 | < | |
41 | > | |
42 | /** | |
43 | * @file RectMatrix.hpp | |
44 | * @author Teng Lin | |
# | Line 33 | Line 48 | |
48 | ||
49 | #ifndef MATH_RECTMATRIX_HPP | |
50 | #define MATH_RECTMATRIX_HPP | |
51 | < | |
51 | > | #include <math.h> |
52 | #include <cmath> | |
53 | #include "Vector.hpp" | |
54 | ||
# | Line 92 | Line 107 | namespace oopse { | |
107 | * Return the reference of a single element of this matrix. | |
108 | * @return the reference of a single element of this matrix | |
109 | * @param i row index | |
110 | < | * @param j colum index |
110 | > | * @param j Column index |
111 | */ | |
112 | Real& operator()(unsigned int i, unsigned int j) { | |
113 | //assert( i < Row && j < Col); | |
# | Line 103 | Line 118 | namespace oopse { | |
118 | * Return the value of a single element of this matrix. | |
119 | * @return the value of a single element of this matrix | |
120 | * @param i row index | |
121 | < | * @param j colum index |
121 | > | * @param j Column index |
122 | */ | |
123 | Real operator()(unsigned int i, unsigned int j) const { | |
124 | ||
# | Line 158 | Line 173 | namespace oopse { | |
173 | * @return a column of this matrix as a vector | |
174 | * @param col the column index | |
175 | */ | |
176 | < | Vector<Real, Col> getColum(unsigned int col) { |
176 | > | Vector<Real, Col> getColumn(unsigned int col) { |
177 | Vector<Real, Col> v; | |
178 | ||
179 | for (unsigned int j = 0; j < Col; j++) | |
# | Line 172 | Line 187 | namespace oopse { | |
187 | * @param col the column index | |
188 | * @param v the vector to be set | |
189 | */ | |
190 | < | void setColum(unsigned int col, const Vector<Real, Col>& v){ |
190 | > | void setColumn(unsigned int col, const Vector<Real, Col>& v){ |
191 | ||
192 | for (unsigned int j = 0; j < Col; j++) | |
193 | data_[j][col] = v[j]; | |
# | Line 191 | Line 206 | namespace oopse { | |
206 | } | |
207 | ||
208 | /** | |
209 | < | * swap two colums of this matrix |
210 | < | * @param i the first colum |
211 | < | * @param j the second colum |
209 | > | * swap two Columns of this matrix |
210 | > | * @param i the first Column |
211 | > | * @param j the second Column |
212 | */ | |
213 | < | void swapColum(unsigned int i, unsigned int j){ |
213 | > | void swapColumn(unsigned int i, unsigned int j){ |
214 | assert(i < Col && j < Col); | |
215 | ||
216 | for (unsigned int k = 0; k < Row; k++) | |
# | Line 365 | Line 380 | namespace oopse { | |
380 | } | |
381 | ||
382 | /** Return the transpose of this matrix */ | |
383 | < | RectMatrix<Real, Col, Row> transpose(){ |
383 | > | RectMatrix<Real, Col, Row> transpose() const{ |
384 | RectMatrix<Real, Col, Row> result; | |
385 | ||
386 | for (unsigned int i = 0; i < Row; i++) |
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