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

Comparing trunk/src/math/RectMatrix.hpp (file contents):
Revision 891 by tim, Wed Feb 22 20:35:16 2006 UTC vs.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 UTC

#	Line 6 | Line 6
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
9	>	* 1. Redistributions of source code must retain the above copyright
10		*    notice, this list of conditions and the following disclaimer.
11		*
12	<	* 3. Redistributions in binary form must reproduce the above copyright
12	>	* 2. Redistributions in binary form must reproduce the above copyright
13		*    notice, this list of conditions and the following disclaimer in the
14		*    documentation and/or other materials provided with the
15		*    distribution.
#	Line 37 | Line 28
28		* arising out of the use of or inability to use software, even if the
29		* University of Notre Dame has been advised of the possibility of
30		* such damages.
31	+	*
32	+	* SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
33	+	* research, please cite the appropriate papers when you publish your
34	+	* work.  Good starting points are:
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, 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 52 | Line 53
53		#include <cmath>
54		#include "Vector.hpp"
55
56	<	namespace oopse {
56	>	namespace OpenMD {
57
58		/**
59		* @class RectMatrix RectMatrix.hpp "math/RectMatrix.hpp"
#	Line 220 | Line 221 | namespace oopse {
221		/**
222		* Tests if this matrix is identical to matrix m
223		* @return true if this matrix is equal to the matrix m, return false otherwise
224	<	* @m matrix to be compared
224	>	* @param m matrix to be compared
225		*
226		* @todo replace operator == by template function equal
227		*/
#	Line 236 | Line 237 | namespace oopse {
237		/**
238		* Tests if this matrix is not equal to matrix m
239		* @return true if this matrix is not equal to the matrix m, return false otherwise
240	<	* @m matrix to be compared
240	>	* @param m matrix to be compared
241		*/
242		bool operator !=(const RectMatrix<Real, Row, Col>& m) {
243		return !(*this == m);
#	Line 506 | Line 507 | namespace oopse {
507		}
508
509		/**
510	<	* Return the multiplication of  a matrix and a vector  (m * v).
510	>	* Returns the multiplication of  a matrix and a vector  (m * v).
511		* @return the multiplication of a matrix and a vector
512		* @param m the matrix
513		* @param v the vector
#	Line 518 | Line 519 | namespace oopse {
519		for (unsigned int i = 0; i < Row ; i++)
520		for (unsigned int j = 0; j < Col ; j++)
521		result[i] += m(i, j) * v[j];
522	+
523	+	return result;
524	+	}
525	+
526	+	/**
527	+	* Returns the multiplication of a vector transpose and a matrix  (v^T * m).
528	+	* @return the multiplication of a vector transpose and a matrix
529	+	* @param v the vector
530	+	* @param m the matrix
531	+	*/
532	+	template<typename Real, unsigned int Row, unsigned int Col>
533	+	inline Vector<Real, Col> operator *(const Vector<Real, Row>& v, const RectMatrix<Real, Row, Col>& m) {
534	+	Vector<Real, Row> result;
535	+
536	+	for (unsigned int i = 0; i < Col ; i++)
537	+	for (unsigned int j = 0; j < Row ; j++)
538	+	result[i] += v[j] * m(j, i);
539
540		return result;
541		}
#	Line 537 | Line 555 | namespace oopse {
555		return result;
556		}
557
558	+
559		/**
560	+	* Returns the vector (cross) product of two matrices.  This
561	+	* operation is defined in:
562	+	*
563	+	* W. Smith, "Point Multipoles in the Ewald Summation (Revisited),"
564	+	* CCP5 Newsletter No 46., pp. 18-30.
565	+	*
566	+	* Equation 21 defines:
567	+	* \f[
568	+	* V_alpha = \sum_\beta \left[ A_{\alpha+1,\beta} * B_{\alpha+2,\beta}
569	+	-A_{\alpha+2,\beta} * B_{\alpha+2,\beta} \right]
570	+	* \f]
571	+
572	+	* where \f[\alpha+1\f] and \f[\alpha+2\f] are regarded as cyclic
573	+	* permuations of the matrix indices (i.e. for a 3x3 matrix, when
574	+	* \f[\alpha = 2\f], \f[\alpha + 1 = 3 \f], and \f[\alpha + 2 = 1 \f] ).
575	+	*
576	+	* @param t1 first matrix
577	+	* @param t2 second matrix
578	+	* @return the cross product (vector product) of t1 and t2
579	+	*/
580	+	template<typename Real, unsigned int Row, unsigned int Col>
581	+	inline Vector<Real, Row> cross( const RectMatrix<Real, Row, Col>& t1,
582	+	const RectMatrix<Real, Row, Col>& t2 ) {
583	+	Vector<Real, Row> result;
584	+	unsigned int i1;
585	+	unsigned int i2;
586	+
587	+	for (unsigned int i = 0; i < Row; i++) {
588	+	i1 = (i+1)%Row;
589	+	i2 = (i+2)%Row;
590	+	for (unsigned int j = 0; j < Col; j++) {
591	+	result[i] += t1(i1,j) * t2(i2,j) - t1(i2,j) * t2(i1,j);
592	+	}
593	+	}
594	+	return result;
595	+	}
596	+
597	+
598	+	/**
599		* Write to an output stream
600		*/
601		template<typename Real,  unsigned int Row, unsigned int Col>

Comparing trunk/src/math/RectMatrix.hpp (property svn:keywords):
Revision 891 by tim, Wed Feb 22 20:35:16 2006 UTC vs.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 UTC

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