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root/OpenMD/trunk/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.
Revision 1442 by gezelter, Mon May 10 17:28:26 2010 UTC

#	Line 48 | Line 48 | namespace OpenMD {
48
49		namespace OpenMD {
50
51	+
52		void MolecularRestraint::calcForce(std::vector<Vector3d> struc,
53		Vector3d molCom){
54
#	Line 141 | Line 142 | namespace OpenMD {
142
143		Quat4d quat = A.toQuaternion();
144
144	–	quat.getTwistSwingAxisAngle(twistAngle, swingAngle, swingAxis);
145	–
145		RealType tw, sx, sy, ttw, swingX, swingY;
146	<	quat.toTwistSwing(tw, sx, sy);
148	<	quat.toSwingTwist(swingX, swingY, ttw);
146	>	quat.toSwingTwist(swingX, swingY, twistAngle);
147
150	–	// std::cerr << eularAngles << "\t[" << twistAngle << "," << swingAngle <<
151	–	// "]\t[" << tw << "," << sx << "," << sy << "]\t[" << ttw <<
152	–	// "," << ssx << "," << ssy << "]" << std::endl;
153	–
148		RealType dVdtwist, dVdswing, dVdswingX, dVdswingY;
149		RealType dTwist, dSwing, dSwingX, dSwingY;
150		RealType p;

Comparing trunk/src/restraints/MolecularRestraint.cpp (property svn:keywords):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1442 by gezelter, Mon May 10 17:28:26 2010 UTC

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

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