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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 1767 by gezelter, Fri Jul 6 22:01:58 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 "config.h"
44	+	#include <cmath>
45		#include "primitives/Bend.hpp"
46
47		namespace OpenMD {
48
49		/**@todo still a lot left to improve*/
50	<	void Bend::calcForce(RealType& angle) {
50	>	void Bend::calcForce(RealType& angle, bool doParticlePot) {
51		Vector3d pos1 = atom1_->getPos();
52		Vector3d pos2 = atom2_->getPos();
53		Vector3d pos3 = atom3_->getPos();
#	Line 94 | Line 97 | namespace OpenMD {
97		atom2_->addFrc(force2);
98		atom3_->addFrc(force3);
99
100	<	atom1_->addParticlePot(potential_);
101	<	atom2_->addParticlePot(potential_);
102	<	atom3_->addParticlePot(potential_);
100	>	if (doParticlePot) {
101	>	atom1_->addParticlePot(potential_);
102	>	atom2_->addParticlePot(potential_);
103	>	atom3_->addParticlePot(potential_);
104	>	}
105
106		angle = theta /M_PI * 180.0;
107		}

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 1767 by gezelter, Fri Jul 6 22:01:58 2012 UTC

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

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