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root/OpenMD/trunk/src/constraints/Rattle.cpp
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Comparing trunk/src/constraints/Rattle.cpp (file contents):
Revision 1981 by gezelter, Mon Apr 14 18:32:51 2014 UTC vs.
Revision 1983 by gezelter, Tue Apr 15 20:36:19 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_->getNConstraints() > 0)
52 >    if (info_->getNGlobalConstraints() > 0)
53        doRattle_ = true;
54      
55      Globals* simParams = info_->getSimParams();
# Line 56 | Line 58 | namespace OpenMD {
58        dt_ = simParams->getDt();
59      } else {
60        sprintf(painCave.errMsg,
61 <              "Integrator Error: dt is not set\n");
61 >              "Rattle Error: dt is not set\n");
62        painCave.isFatal = 1;
63        simError();
64      }    
65 +
66      currentSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot();
67      if (simParams->haveConstraintTime()){
68        constraintTime_ = simParams->getConstraintTime();
# Line 67 | Line 70 | namespace OpenMD {
70        constraintTime_ = simParams->getStatusTime();
71      }
72  
73 <    constraintOutputFile_ = getPrefix(info_->getFinalConfigFileName()) + ".constraintForces";
73 >    constraintOutputFile_ = getPrefix(info_->getFinalConfigFileName()) +
74 >      ".constraintForces";
75  
76      // create ConstraintWriter  
77 <    constraintWriter_ = new ConstraintWriter(info_, constraintOutputFile_.c_str());  
77 >    constraintWriter_ = new ConstraintWriter(info_,
78 >                                             constraintOutputFile_.c_str());  
79  
80      if (!constraintWriter_){
81        sprintf(painCave.errMsg, "Failed to create ConstraintWriter\n");
# Line 101 | Line 106 | namespace OpenMD {
106            constraints.push_back(consPair);
107          }
108        }
104 –      
109        constraintWriter_->writeConstraintForces(constraints);
110        currConstraintTime_ += constraintTime_;
111      }

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