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root/OpenMD/branches/development/src/flucq/FluctuatingChargeObjectiveFunction.cpp
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Comparing branches/development/src/flucq/FluctuatingChargeObjectiveFunction.cpp (file contents):
Revision 1760 by gezelter, Thu Jun 21 19:26:46 2012 UTC vs.
Revision 1761 by gezelter, Fri Jun 22 20:01:37 2012 UTC

# Line 56 | Line 56 | namespace OpenMD{
56      Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
57      potVec pot = curSnapshot->getLongRangePotentials();
58      potVec exPot = curSnapshot->getExcludedPotentials();  
59 –    cerr << "val p= " <<   pot[ELECTROSTATIC_FAMILY] << "\n";
60 –    cerr << "val e= " << exPot[ELECTROSTATIC_FAMILY] << "\n";
59    
60      return pot[ELECTROSTATIC_FAMILY] + exPot[ELECTROSTATIC_FAMILY];
61    }
# Line 69 | Line 67 | namespace OpenMD{
67      
68      forceMan_->calcForces();
69      fqConstraints_->applyConstraints();
70 <    cerr << "grad\n";
70 >
71      getGrad(grad);      
72    }
73    
# Line 86 | Line 84 | namespace OpenMD{
84      Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
85      potVec pot = curSnapshot->getLongRangePotentials();
86      potVec exPot = curSnapshot->getExcludedPotentials();    
89 –    cerr << "vang p= " <<   pot[ELECTROSTATIC_FAMILY] << "\n";
90 –    cerr << "vang e= " << exPot[ELECTROSTATIC_FAMILY] << "\n";
87  
88      return pot[ELECTROSTATIC_FAMILY] + exPot[ELECTROSTATIC_FAMILY];
89    }
# Line 106 | Line 102 | namespace OpenMD{
102             atom = mol->nextFluctuatingCharge(j)) {
103        
104          atom->setFlucQPos(x[index++]);
109 –        cerr << "setting charge = " << x[index -1] << "\n";
105        }
106      }    
107    }
# Line 125 | Line 120 | namespace OpenMD{
120        for (atom = mol->beginFluctuatingCharge(j); atom != NULL;
121             atom = mol->nextFluctuatingCharge(j)) {
122  
123 <        grad[index++] = atom->getFlucQFrc();
129 <        cerr << "getting grad = " << grad[index -1] << "\n";
123 >        grad[index++] = -atom->getFlucQFrc();
124        }
125      }
126    }

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