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

Comparing:
trunk/src/restraints/ObjectRestraint.cpp (file contents), Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
branches/development/src/restraints/ObjectRestraint.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/ObjectRestraint.hpp"
#	Line 46 | Line 47 | namespace OpenMD {
47		void ObjectRestraint::calcForce(Vector3d struc) {
48
49		pot_ = 0.0;
49	–
50		if (restType_ & rtDisplacement) {
51		Vector3d del = struc - refPos_;
52	<	RealType r = del.length();
52	>	RealType r = del.length();
53		Vector3d frc = -kDisp_ * del;
54		RealType p = 0.5 * kDisp_ * del.lengthSquare();
55	<	pot_ += p;
55	>	pot_ = p;
56		force_ = frc * scaleFactor_;
57		restInfo_[rtDisplacement] = std::make_pair(r,p);
58		}
#	Line 73 | Line 73 | namespace OpenMD {
73
74		RealType twistAngle, swingAngle;
75		Vector3d swingAxis;
76	<	RealType tw, swingX, swingY;
76	>	RealType swingX, swingY;
77
78	<	quat.getTwistSwingAxisAngle(twistAngle, swingAngle, swingAxis);
79	<	quat.toSwingTwist(tw, swingX, swingY);
80	<
78	>	quat.toSwingTwist(swingX, swingY, twistAngle);
79	>
80	>
81		RealType dVdtwist, dVdswingX, dVdswingY;
82		RealType dTwist, dSwingX, dSwingY;
83		RealType p;

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

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