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root/OpenMD/branches/development/src/flucq/FluctuatingChargePropagator.cpp
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Comparing branches/development/src/flucq/FluctuatingChargePropagator.cpp (file contents):
Revision 1873 by gezelter, Tue May 7 19:09:54 2013 UTC vs.
Revision 1874 by gezelter, Wed May 15 15:09:35 2013 UTC

# Line 60 | Line 60 | namespace OpenMD {
60      
61      Globals* simParams = info_->getSimParams();
62      fqParams_ = simParams->getFluctuatingChargeParameters();
63 +    fqConstraints_ = new FluctuatingChargeConstraints(info_);
64    }
65  
66 +  FluctuatingChargePropagator::~FluctuatingChargePropagator() {
67 +    if (fqConstraints_ != NULL) delete fqConstraints_;
68 +  }
69 +
70    void FluctuatingChargePropagator::setForceManager(ForceManager* forceMan) {
71      forceMan_ = forceMan;
72    }
# Line 71 | Line 76 | namespace OpenMD {
76      if (info_->usesFluctuatingCharges()) {
77        if (info_->getNFluctuatingCharges() > 0) {
78          hasFlucQ_ = true;
74 –        fqConstraints_ = new FluctuatingChargeConstraints(info_);        
79        }
80      }
81  
# Line 91 | Line 95 | namespace OpenMD {
95        }
96      }
97      
94 –    fqConstraints_ = new FluctuatingChargeConstraints(info_);
98      FluctuatingChargeObjectiveFunction flucQobjf(info_, forceMan_,
99                                                   fqConstraints_);
100  

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