[ViewVC] Diff of: OpenMD/branches/development/src/primitives/UreyBradleyBend.cpp

Comparing branches/development/src/primitives/UreyBradleyBend.cpp (file contents):
Revision 1465 by chuckv, Fri Jul 9 23:08:25 2010 UTC vs.
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/UreyBradleyBend.hpp"
#	Line 51 \| Line 52 \| namespace OpenMD {
52		delete bond_;
53		}
54
55	<	void UreyBradleyBend::calcForce(RealType& angle) {
56	<	Bend::calcForce(angle);
57	<	bond_->calcForce();
58	<	atom2_->addParticlePot(bond_->getPotential());
55	>	void UreyBradleyBend::calcForce(RealType& angle, bool doParticlePot) {
56	>	Bend::calcForce(angle, doParticlePot);
57	>	bond_->calcForce(doParticlePot);
58	>	if (doParticlePot) {
59	>	atom2_->addParticlePot(bond_->getPotential());
60	>	}
61		}
62
63		} //end namespace OpenMD

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