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root/OpenMD/trunk/src/math/SquareMatrix.hpp
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Comparing trunk/src/math/SquareMatrix.hpp (file contents):
Revision 1442 by gezelter, Mon May 10 17:28:26 2010 UTC vs.
Revision 1924 by gezelter, Mon Aug 5 21:46:11 2013 UTC

# Line 35 | Line 35
35   *                                                                      
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38 < * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
39 < * [4]  Vardeman & Gezelter, in progress (2009).                        
38 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
39 > * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40 > * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
42  
43   /**
# Line 56 | Line 57 | namespace OpenMD {
57    /**
58     * @class SquareMatrix SquareMatrix.hpp "math/SquareMatrix.hpp"
59     * @brief A square matrix class
60 <   * @template Real the element type
61 <   * @template Dim the dimension of the square matrix
60 >   * \tparam Real the element type
61 >   * \tparam Dim the dimension of the square matrix
62     */
63    template<typename Real, int Dim>
64    class SquareMatrix : public RectMatrix<Real, Dim, Dim> {
# Line 124 | Line 125 | namespace OpenMD {
125        Real det;
126        return det;
127      }
128 <
128 >    
129      /** Returns the trace of this matrix. */
130      Real trace() const {
131        Real tmp = 0;
# Line 162 | Line 163 | namespace OpenMD {
163              return false;
164                          
165        return true;
166 +    }
167 +
168 +    /**
169 +     * Returns a column vector that contains the elements from the
170 +     * diagonal of m in the order R(0) = m(0,0), R(1) = m(1,1), and so
171 +     * on.
172 +     */
173 +    Vector<Real, Dim> diagonals() const {
174 +      Vector<Real, Dim> result;
175 +      for (unsigned int i = 0; i < Dim; i++) {
176 +        result(i) = this->data_[i][i];
177 +      }
178 +      return result;
179      }
180  
181      /** Tests if this matrix is the unit matrix. */
# Line 199 | Line 213 | namespace OpenMD {
213       * @return true if success, otherwise return false
214       * @param a symmetric matrix whose eigenvectors are to be computed. On return, the matrix is
215       *     overwritten
216 <     * @param w will contain the eigenvalues of the matrix On return of this function
216 >     * @param d will contain the eigenvalues of the matrix On return of this function
217       * @param v the columns of this matrix will contain the eigenvectors. The eigenvectors are
218       *    normalized and mutually orthogonal.
219       */
# Line 338 | Line 352 | namespace OpenMD {
352      //// this is NEVER called
353      if ( i >= VTK_MAX_ROTATIONS ) {
354        std::cout << "vtkMath::Jacobi: Error extracting eigenfunctions" << std::endl;
355 +      if (n > 4) {
356 +        delete[] b;
357 +        delete[] z;
358 +      }      
359        return 0;
360      }
361  

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