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root/OpenMD/branches/development/src/restraints/MolecularRestraint.cpp

Comparing:
trunk/src/restraints/MolecularRestraint.cpp (file contents), Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
branches/development/src/restraints/MolecularRestraint.cpp (file contents), Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC

#	Line 36 | Line 36
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).
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 "restraints/MolecularRestraint.hpp"
#	Line 48 | Line 49 | namespace OpenMD {
49
50		namespace OpenMD {
51
52	+
53		void MolecularRestraint::calcForce(std::vector<Vector3d> struc,
54		Vector3d molCom){
55
#	Line 141 | Line 143 | namespace OpenMD {
143
144		Quat4d quat = A.toQuaternion();
145
144	–	quat.getTwistSwingAxisAngle(twistAngle, swingAngle, swingAxis);
145	–
146		RealType tw, sx, sy, ttw, swingX, swingY;
147	<	quat.toTwistSwing(tw, sx, sy);
148	<	quat.toSwingTwist(swingX, swingY, ttw);
147	>	quat.toSwingTwist(swingX, swingY, twistAngle);
148
150	–	// std::cerr << eularAngles << "\t[" << twistAngle << "," << swingAngle <<
151	–	// "]\t[" << tw << "," << sx << "," << sy << "]\t[" << ttw <<
152	–	// "," << ssx << "," << ssy << "]" << std::endl;
153	–
149		RealType dVdtwist, dVdswing, dVdswingX, dVdswingY;
150		RealType dTwist, dSwing, dSwingX, dSwingY;
151		RealType p;

Comparing:
trunk/src/restraints/MolecularRestraint.cpp (property svn:keywords), Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
branches/development/src/restraints/MolecularRestraint.cpp (property svn:keywords), Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC

#	Line 0 | Line 1
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