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root/OpenMD/branches/development/src/primitives/Bond.hpp

Comparing:
trunk/src/primitives/Bond.hpp (file contents), Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
branches/development/src/primitives/Bond.hpp (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		/**
#	Line 61 | Line 62 | namespace OpenMD {
62		atom2_(atom2),
63		bondType_(bt) {}
64		virtual ~Bond() {}
65	<	void calcForce() {
65	>	void calcForce(bool doParticlePot) {
66		RealType len;
67		RealType dvdr;
68		Vector3d r12;
#	Line 75 | Line 76 | namespace OpenMD {
76
77		atom1_->addFrc(-force);
78		atom2_->addFrc(force);
79	<
80	<	atom1_->addParticlePot(potential_);
81	<	atom2_->addParticlePot(potential_);
79	>	if (doParticlePot) {
80	>	atom1_->addParticlePot(potential_);
81	>	atom2_->addParticlePot(potential_);
82	>	}
83		}
84
85		RealType getPotential() {

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

#	Line 0 | Line 1
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