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root/OpenMD/trunk/src/constraints/Rattle.cpp
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Comparing trunk/src/constraints/Rattle.cpp (file contents):
Revision 1983 by gezelter, Tue Apr 15 20:36:19 2014 UTC vs.
Revision 2022 by gezelter, Fri Sep 26 22:22:28 2014 UTC

# Line 52 | Line 52 | namespace OpenMD {
52      if (info_->getNGlobalConstraints() > 0)
53        doRattle_ = true;
54      
55 +    if (!doRattle_) return;
56 +
57      Globals* simParams = info_->getSimParams();
58  
59      if (simParams->haveDt()) {
# Line 73 | Line 75 | namespace OpenMD {
75      constraintOutputFile_ = getPrefix(info_->getFinalConfigFileName()) +
76        ".constraintForces";
77  
78 +
79      // create ConstraintWriter  
80      constraintWriter_ = new ConstraintWriter(info_,
81 <                                             constraintOutputFile_.c_str());  
81 >                                             constraintOutputFile_.c_str());
82  
83      if (!constraintWriter_){
84        sprintf(painCave.errMsg, "Failed to create ConstraintWriter\n");
# Line 220 | Line 223 | namespace OpenMD {
223      RealType rabsq = consPair->getConsDistSquare();
224      RealType diffsq = rabsq - pabsq;
225  
226 +
227      // the original rattle code from alan tidesley
228      if (fabs(diffsq) > (consTolerance_ * rabsq * 2)){
229      
230        Vector3d oldPosA = consElem1->getPrevPos();
231        Vector3d oldPosB = consElem2->getPrevPos();      
232  
233 <      Vector3d rab = oldPosA - oldPosB;    
233 >      Vector3d rab = oldPosA - oldPosB;          
234  
235        currentSnapshot_->wrapVector(rab);
236  

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