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root/OpenMD/trunk/src/math/SquareMatrix.hpp
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Comparing trunk/src/math/SquareMatrix.hpp (file contents):
Revision 151 by tim, Mon Oct 25 22:46:19 2004 UTC vs.
Revision 385 by tim, Tue Mar 1 20:10:14 2005 UTC

# Line 1 | Line 1
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 <
41 >
42   /**
43   * @file SquareMatrix.hpp
44   * @author Teng Lin
# Line 52 | Line 68 | namespace oopse {
68              SquareMatrix() {
69                  for (unsigned int i = 0; i < Dim; i++)
70                      for (unsigned int j = 0; j < Dim; j++)
71 <                        data_[i][j] = 0.0;
71 >                        this->data_[i][j] = 0.0;
72               }
73  
74              /** Constructs and initializes every element of this matrix to a scalar */
# Line 113 | Line 129 | namespace oopse {
129                 Real tmp = 0;
130                
131                  for (unsigned int i = 0; i < Dim ; i++)
132 <                    tmp += data_[i][i];
132 >                    tmp += this->data_[i][i];
133  
134                  return tmp;
135              }
# Line 122 | Line 138 | namespace oopse {
138              bool isSymmetric() const {
139                  for (unsigned int i = 0; i < Dim - 1; i++)
140                      for (unsigned int j = i; j < Dim; j++)
141 <                        if (fabs(data_[i][j] - data_[j][i]) > oopse::epsilon)
141 >                        if (fabs(this->data_[i][j] - this->data_[j][i]) > oopse::epsilon)
142                              return false;
143                          
144                  return true;
# Line 141 | Line 157 | namespace oopse {
157              bool isDiagonal() const {
158                  for (unsigned int i = 0; i < Dim ; i++)
159                      for (unsigned int j = 0; j < Dim; j++)
160 <                        if (i !=j && fabs(data_[i][j]) > oopse::epsilon)
160 >                        if (i !=j && fabs(this->data_[i][j]) > oopse::epsilon)
161                              return false;
162                          
163                  return true;
# Line 153 | Line 169 | namespace oopse {
169                      return false;
170                  
171                  for (unsigned int i = 0; i < Dim ; i++)
172 <                    if (fabs(data_[i][i] - 1) > oopse::epsilon)
172 >                    if (fabs(this->data_[i][i] - 1) > oopse::epsilon)
173                          return false;
174                      
175                  return true;
176              }        
177 +
178 +            /** Return the transpose of this matrix */
179 +            SquareMatrix<Real,  Dim> transpose() const{
180 +                SquareMatrix<Real,  Dim> result;
181 +                
182 +                for (unsigned int i = 0; i < Dim; i++)
183 +                    for (unsigned int j = 0; j < Dim; j++)              
184 +                        result(j, i) = this->data_[i][j];
185  
186 +                return result;
187 +            }
188 +            
189              /** @todo need implementation */
190              void diagonalize() {
191                  //jacobi(m, eigenValues, ortMat);

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