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

Comparing branches/development/src/flucq/FluctuatingChargePropagator.cpp (file contents):
Revision 1761 by gezelter, Fri Jun 22 20:01:37 2012 UTC vs.
Revision 1768 by gezelter, Sat Jul 7 03:59:27 2012 UTC

#	Line 48 \| Line 48
48		#include "optimization/StatusFunction.hpp"
49		#include "optimization/OptimizationFactory.hpp"
50
51	–
52	–
51		#ifdef IS_MPI
52		#include <mpi.h>
53		#endif
#	Line 62 \| Line 60 \| namespace OpenMD {
60
61		Globals* simParams = info_->getSimParams();
62		fqParams_ = simParams->getFluctuatingChargeParameters();
65	–
63		}
64
65		void FluctuatingChargePropagator::setForceManager(ForceManager* forceMan) {
#	Line 104 \| Line 101 \| namespace OpenMD {
101		DumpStatusFunction dsf(info_); // we want a dump file written every iteration
102
103		minim->minimize(problem, endCriteria);
107	–
104		}
105
106		void FluctuatingChargePropagator::applyConstraints() {
107		if (!hasFlucQ_) return;
112	–
108		fqConstraints_->applyConstraints();
109		}
110		}

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