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root/OpenMD/trunk/src/constraints/Rattle.cpp
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Comparing trunk/src/constraints/Rattle.cpp (file contents):
Revision 1442 by gezelter, Mon May 10 17:28:26 2010 UTC vs.
Revision 1782 by gezelter, Wed Aug 22 02:28:28 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 "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  

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