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root/OpenMD/branches/development/src/primitives/Bend.cpp

Comparing:
trunk/src/primitives/Bend.cpp (file contents), Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
branches/development/src/primitives/Bend.cpp (file contents), Revision 1712 by gezelter, Sat May 19 13:30:21 2012 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 "primitives/Bend.hpp"
#	Line 44 | Line 45 | namespace OpenMD {
45		namespace OpenMD {
46
47		/**@todo still a lot left to improve*/
48	<	void Bend::calcForce(RealType& angle) {
48	>	void Bend::calcForce(RealType& angle, bool doParticlePot) {
49		Vector3d pos1 = atom1_->getPos();
50		Vector3d pos2 = atom2_->getPos();
51		Vector3d pos3 = atom3_->getPos();
#	Line 94 | Line 95 | namespace OpenMD {
95		atom2_->addFrc(force2);
96		atom3_->addFrc(force3);
97
98	<	atom1_->addParticlePot(potential_);
99	<	atom2_->addParticlePot(potential_);
100	<	atom3_->addParticlePot(potential_);
98	>	if (doParticlePot) {
99	>	atom1_->addParticlePot(potential_);
100	>	atom2_->addParticlePot(potential_);
101	>	atom3_->addParticlePot(potential_);
102	>	}
103
104		angle = theta /M_PI * 180.0;
105		}

Comparing:
trunk/src/primitives/Bend.cpp (property svn:keywords), Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
branches/development/src/primitives/Bend.cpp (property svn:keywords), Revision 1712 by gezelter, Sat May 19 13:30:21 2012 UTC

#	Line 0 | Line 1
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