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root/OpenMD/trunk/src/constraints/Rattle.cpp

Comparing trunk/src/constraints/Rattle.cpp (file contents):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 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 "constraints/Rattle.hpp"
#	Line 44 | Line 45 | namespace OpenMD {
45		#include "utils/simError.h"
46		namespace OpenMD {
47
48	<	Rattle::Rattle(SimInfo* info) : info_(info), maxConsIteration_(10), consTolerance_(1.0e-6) {
48	>	Rattle::Rattle(SimInfo* info) : info_(info), maxConsIteration_(10), consTolerance_(1.0e-6), doRattle_(false) {
49
50	+	if (info_->getNConstraints() > 0)
51	+	doRattle_ = true;
52	+
53	+
54		if (info_->getSimParams()->haveDt()) {
55		dt_ = info_->getSimParams()->getDt();
56		} else {
#	Line 59 | Line 64 | namespace OpenMD {
64		}
65
66		void Rattle::constraintA() {
67	<	if (info_->getNConstraints() > 0) {
68	<	doConstraint(&Rattle::constraintPairA);
64	<	}
67	>	if (!doRattle_) return;
68	>	doConstraint(&Rattle::constraintPairA);
69		}
70		void Rattle::constraintB() {
71	<	if (info_->getNConstraints() > 0) {
72	<	doConstraint(&Rattle::constraintPairB);
69	<	}
71	>	if (!doRattle_) return;
72	>	doConstraint(&Rattle::constraintPairB);
73		}
74
75		void Rattle::doConstraint(ConstraintPairFuncPtr func) {
76	+	if (!doRattle_) return;
77	+
78		Molecule* mol;
79		SimInfo::MoleculeIterator mi;
80		ConstraintElem* consElem;
#	Line 148 | Line 153 | namespace OpenMD {
153		}
154
155		int Rattle::constraintPairA(ConstraintPair* consPair){
156	+
157		ConstraintElem* consElem1 = consPair->getConsElem1();
158		ConstraintElem* consElem2 = consPair->getConsElem2();
159

Comparing trunk/src/constraints/Rattle.cpp (property svn:keywords):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 UTC

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

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