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root/OpenMD/trunk/src/integrators/DLM.cpp

Comparing trunk/src/integrators/DLM.cpp (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		#include "DLM.hpp"
#	Line 77 | Line 78 | namespace OpenMD {
78
79		// rotate about the z-axis
80		angle = dt * ji[2] / I(2, 2);
80	–	sd->addZangle(angle);
81		rotateStep( 0, 1, angle, ji, A);
82
83		// rotate about the y-axis
#	Line 108 | Line 108 | namespace OpenMD {
108		RotMat3x3d rot = RotMat3x3d::identity(); // initalize rot as a unit matrix
109
110		// use a small angle aproximation for sin and cosine
111	<
111	>
112		angleSqr = angle * angle;
113		angleSqrOver4 = angleSqr / 4.0;
114		top = 1.0 - angleSqrOver4;
#	Line 116 | Line 116 | namespace OpenMD {
116
117		cosAngle = top / bottom;
118		sinAngle = angle / bottom;
119	<
119	>
120		// or don't use the small angle approximation:
121		//cosAngle = cos(angle);
122		//sinAngle = sin(angle);
123	+
124		rot(axes1, axes1) = cosAngle;
125		rot(axes2, axes2) = cosAngle;
126

Comparing trunk/src/integrators/DLM.cpp (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
1	+	Author Id Revision Date

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