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root/OpenMD/trunk/src/math/SquareMatrix.hpp

Comparing trunk/src/math/SquareMatrix.hpp (file contents):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 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

Comparing trunk/src/math/SquareMatrix.hpp (property svn:keywords):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1924 by gezelter, Mon Aug 5 21:46:11 2013 UTC

#	Line 0 | Line 1
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