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root/OpenMD/trunk/src/flucq/FluctuatingChargePropagator.cpp
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Comparing trunk/src/flucq/FluctuatingChargePropagator.cpp (file contents):
Revision 1920 by jmichalk, Wed Jul 31 19:30:46 2013 UTC vs.
Revision 1969 by gezelter, Wed Feb 26 14:14:50 2014 UTC

# Line 63 | Line 63 | namespace OpenMD {
63    }
64  
65    FluctuatingChargePropagator::~FluctuatingChargePropagator() {
66 –    if (fqConstraints_ != NULL) delete fqConstraints_;
66    }
67  
68    void FluctuatingChargePropagator::setForceManager(ForceManager* forceMan) {
# Line 93 | Line 92 | namespace OpenMD {
92           mol = info_->nextMolecule(i)) {
93        for (atom = mol->beginFluctuatingCharge(j); atom != NULL;
94             atom = mol->nextFluctuatingCharge(j)) {
95 <        atom->setFlucQPos(0.0);
96 <        atom->setFlucQVel(0.0);
95 >        cerr << " starts with = " << atom->getFlucQPos() << "\n";
96 >        //atom->setFlucQPos(0.0);
97 >        //atom->setFlucQVel(0.0);
98        }
99      }
100      
# Line 112 | Line 112 | namespace OpenMD {
112      DumpStatusFunction dsf(info_);  // we want a dump file written
113                                      // every iteration
114      minim->minimize(problem, endCriteria);
115 +    cerr << "back from minim\n";
116      initialized_ = true;
117    }
118  

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