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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 1879 by gezelter, Sun Jun 16 15:15:42 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 134 | Line 135 | namespace OpenMD {
135
136		return tmp;
137		}
138	+
139	+	/**
140	+	* Returns the tensor contraction (double dot product) of two rank 2
141	+	* tensors (or Matrices)
142	+	* @param t1 first tensor
143	+	* @param t2 second tensor
144	+	* @return the tensor contraction (double dot product) of t1 and t2
145	+	*/
146	+	Real doubleDot( const SquareMatrix<Real, Dim>& t1, const SquareMatrix<Real, Dim>& t2 ) {
147	+	Real tmp;
148	+	tmp = 0;
149	+
150	+	for (unsigned int i = 0; i < Dim; i++)
151	+	for (unsigned int j =0; j < Dim; j++)
152	+	tmp += t1[i][j] * t2[i][j];
153	+
154	+	return tmp;
155	+	}
156
157	+
158		/** Tests if this matrix is symmetrix. */
159		bool isSymmetric() const {
160		for (unsigned int i = 0; i < Dim - 1; i++)
#	Line 162 | Line 182 | namespace OpenMD {
182		return false;
183
184		return true;
185	+	}
186	+
187	+	/**
188	+	* Returns a column vector that contains the elements from the
189	+	* diagonal of m in the order R(0) = m(0,0), R(1) = m(1,1), and so
190	+	* on.
191	+	*/
192	+	Vector<Real, Dim> diagonals() const {
193	+	Vector<Real, Dim> result;
194	+	for (unsigned int i = 0; i < Dim; i++) {
195	+	result(i) = this->data_[i][i];
196	+	}
197	+	return result;
198		}
199
200		/** Tests if this matrix is the unit matrix. */
#	Line 199 | Line 232 | namespace OpenMD {
232		* @return true if success, otherwise return false
233		* @param a symmetric matrix whose eigenvectors are to be computed. On return, the matrix is
234		*     overwritten
235	<	* @param w will contain the eigenvalues of the matrix On return of this function
235	>	* @param d will contain the eigenvalues of the matrix On return of this function
236		* @param v the columns of this matrix will contain the eigenvectors. The eigenvectors are
237		*    normalized and mutually orthogonal.
238		*/
#	Line 338 | Line 371 | namespace OpenMD {
371		//// this is NEVER called
372		if ( i >= VTK_MAX_ROTATIONS ) {
373		std::cout << "vtkMath::Jacobi: Error extracting eigenfunctions" << std::endl;
374	+	if (n > 4) {
375	+	delete[] b;
376	+	delete[] z;
377	+	}
378		return 0;
379		}
380

Comparing trunk/src/math/SquareMatrix.hpp (property svn:keywords):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 UTC

#	Line 0 | Line 1
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