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root/OpenMD/trunk/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.
Revision 1953 by gezelter, Thu Dec 5 18:19:26 2013 UTC

#	Line 35 | Line 35
35		*
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).
38	>	* [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
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) {
51	<	Vector3d pos1 = atom1_->getPos();
52	<	Vector3d pos2 = atom2_->getPos();
53	<	Vector3d pos3 = atom3_->getPos();
50	>	void Bend::calcForce(RealType& angle, bool doParticlePot) {
51	>	Vector3d pos1 = atoms_[0]->getPos();
52	>	Vector3d pos2 = atoms_[1]->getPos();
53	>	Vector3d pos3 = atoms_[2]->getPos();
54
55		Vector3d r21 = pos1 - pos2;
56		RealType d21 = r21.length();
#	Line 90 | Line 93 | namespace OpenMD {
93		Vector3d force2 = force1 + force3;
94		force2 *= -1.0;
95
96	<	atom1_->addFrc(force1);
97	<	atom2_->addFrc(force2);
98	<	atom3_->addFrc(force3);
96	>	atoms_[0]->addFrc(force1);
97	>	atoms_[1]->addFrc(force2);
98	>	atoms_[2]->addFrc(force3);
99
100	<	atom1_->addParticlePot(potential_);
101	<	atom2_->addParticlePot(potential_);
102	<	atom3_->addParticlePot(potential_);
100	>	if (doParticlePot) {
101	>	atoms_[0]->addParticlePot(potential_);
102	>	atoms_[1]->addParticlePot(potential_);
103	>	atoms_[2]->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.
Revision 1953 by gezelter, Thu Dec 5 18:19:26 2013 UTC

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

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