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root/OpenMD/trunk/src/math/SquareMatrix3.hpp

Comparing trunk/src/math/SquareMatrix3.hpp (file contents):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 2000 by gezelter, Sat May 31 22:35:05 2014 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 47 | Line 48
48		*/
49		#ifndef MATH_SQUAREMATRIX3_HPP
50		#define  MATH_SQUAREMATRIX3_HPP
51	+	#include "config.h"
52	+	#include <cmath>
53		#include <vector>
54		#include "Quaternion.hpp"
55		#include "SquareMatrix.hpp"
#	Line 109 | Line 112 | namespace OpenMD {
112		return *this;
113		}
114
115	+
116		/**
117		* Sets this matrix to a rotation matrix by three euler angles
118		* @ param euler
#	Line 121 | Line 125 | namespace OpenMD {
125		* Sets this matrix to a rotation matrix by three euler angles
126		* @param phi
127		* @param theta
128	<	* @psi theta
128	>	* @param psi
129		*/
130		void setupRotMat(Real phi, Real theta, Real psi) {
131		Real sphi, stheta, spsi;
#	Line 187 | Line 191 | namespace OpenMD {
191		}
192
193
190	–
194		/**
195		* Returns the quaternion from this rotation matrix
196		* @return the quaternion from this rotation matrix
#	Line 417 | Line 420 | namespace OpenMD {
420		Vector3<Real> v_maxI, v_k, v_j;
421
422		// diagonalize using Jacobi
423	<	jacobi(a, w, v);
423	>	SquareMatrix3<Real>::jacobi(a, w, v);
424		// if all the eigenvalues are the same, return identity matrix
425		if (w[0] == w[1] && w[0] == w[2] ) {
426		v = SquareMatrix3<Real>::identity();
#	Line 566 | Line 569 | namespace OpenMD {
569		typedef SquareMatrix3<RealType> Mat3x3d;
570		typedef SquareMatrix3<RealType> RotMat3x3d;
571
572	+	const Mat3x3d M3Zero(0.0);
573	+
574	+
575		} //namespace OpenMD
576		#endif // MATH_SQUAREMATRIX_HPP
577

Comparing trunk/src/math/SquareMatrix3.hpp (property svn:keywords):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 2000 by gezelter, Sat May 31 22:35:05 2014 UTC

#	Line 0 | Line 1
1	+	Author Id Revision Date

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