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

Comparing branches/development/src/primitives/Inversion.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/Inversion.hpp"
#	Line 48 \| Line 49 \| namespace OpenMD {
49		atom1_(atom1), atom2_(atom2), atom3_(atom3), atom4_(atom4),
50		inversionType_(it) { }
51
52	<	void Inversion::calcForce(RealType& angle) {
52	>	void Inversion::calcForce(RealType& angle, bool doParticlePot) {
53
54		// In OpenMD's version of an inversion, the central atom
55		// comes first. However, to get the planarity in a typical cosine
#	Line 109 \| Line 110 \| namespace OpenMD {
110		atom4_->addFrc(-f2);
111		atom3_->addFrc(-f3);
112
113	<	atom1_->addParticlePot(potential_);
114	<	atom2_->addParticlePot(potential_);
115	<	atom3_->addParticlePot(potential_);
116	<	atom4_->addParticlePot(potential_);
117	<
113	>	if (doParticlePot) {
114	>	atom1_->addParticlePot(potential_);
115	>	atom2_->addParticlePot(potential_);
116	>	atom3_->addParticlePot(potential_);
117	>	atom4_->addParticlePot(potential_);
118	>	}
119	>
120		angle = acos(cos_phi) /M_PI * 180.0;
121		}
122

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