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root/OpenMD/trunk/src/constraints/Rattle.cpp
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Comparing trunk/src/constraints/Rattle.cpp (file contents):
Revision 1982 by gezelter, Tue Apr 15 12:12:23 2014 UTC vs.
Revision 1989 by gezelter, Fri Apr 18 20:07:09 2014 UTC

# Line 45 | 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), doRattle_(false) {
48 >  Rattle::Rattle(SimInfo* info) : info_(info), maxConsIteration_(10),
49 >                                  consTolerance_(1.0e-6), doRattle_(false),
50 >                                  currConstraintTime_(0.0) {
51      
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 68 | Line 72 | namespace OpenMD {
72        constraintTime_ = simParams->getStatusTime();
73      }
74  
75 <    constraintOutputFile_ = getPrefix(info_->getFinalConfigFileName()) + ".constraintForces";
75 >    constraintOutputFile_ = getPrefix(info_->getFinalConfigFileName()) +
76 >      ".constraintForces";
77  
78 +
79      // create ConstraintWriter  
80 <    constraintWriter_ = new ConstraintWriter(info_, constraintOutputFile_.c_str());  
80 >    constraintWriter_ = new ConstraintWriter(info_,
81 >                                             constraintOutputFile_.c_str());
82  
83      if (!constraintWriter_){
84        sprintf(painCave.errMsg, "Failed to create ConstraintWriter\n");
# Line 102 | Line 109 | namespace OpenMD {
109            constraints.push_back(consPair);
110          }
111        }
105 –      
112        constraintWriter_->writeConstraintForces(constraints);
113        currConstraintTime_ += constraintTime_;
114      }

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