[ViewVC] Diff of: OpenMD/trunk/src/flucq/FluctuatingChargePropagator.cpp

Comparing branches/development/src/flucq/FluctuatingChargePropagator.cpp (file contents):
Revision 1753 by gezelter, Wed Jun 6 19:54:09 2012 UTC vs.
Revision 1754 by jmichalk, Wed Jun 13 14:45:59 2012 UTC

#	Line 67 \| Line 67 \| namespace OpenMD {
67		hasFlucQ_ = true;
68		Globals* simParams = info_->getSimParams();
69		fqParams_ = simParams->getFluctuatingChargeParameters();
70	+	fqConstraints_ = new FluctuatingChargeConstraints(info_);
71
72		}
73		}
#	Line 99 \| Line 100 \| namespace OpenMD {
100		EndCriteria endCriteria(1000, 100, 1e-5, 1e-5, 1e-5);
101		OptimizationMethod* minim = OptimizationFactory::getInstance()->createOptimization("SD", info_);
102
103	<	minim->minimize(problem, endCriteria);
103	>	DumpStatusFunction dsf(info_); // we want a dump file written every iteration
104
105	+	minim->minimize(problem, endCriteria);
106	+	cerr << "Finished minimization\n";
107	+	for (mol = info_->beginMolecule(i); mol != NULL;
108	+	mol = info_->nextMolecule(i)) {
109	+	for (atom = mol->beginFluctuatingCharge(j); atom != NULL;
110	+	atom = mol->nextFluctuatingCharge(j)) {
111	+	cerr << atom->getType() << "\tQ Pos: " << atom->getFlucQPos() << "\n";
112	+	}
113	+	}
114		}
115
116

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