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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 2022 by gezelter, Fri Sep 26 22:22:28 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 +    if (!doRattle_) return;
56 +
57      Globals* simParams = info_->getSimParams();
58  
59      if (simParams->haveDt()) {
60        dt_ = simParams->getDt();
61      } else {
62        sprintf(painCave.errMsg,
63 <              "Integrator Error: dt is not set\n");
63 >              "Rattle Error: dt is not set\n");
64        painCave.isFatal = 1;
65        simError();
66      }    
67 +
68      currentSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot();
69      if (simParams->haveConstraintTime()){
70        constraintTime_ = simParams->getConstraintTime();
# Line 67 | 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 101 | Line 109 | namespace OpenMD {
109            constraints.push_back(consPair);
110          }
111        }
104 –      
112        constraintWriter_->writeConstraintForces(constraints);
113        currConstraintTime_ += constraintTime_;
114      }
# Line 216 | 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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