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

Comparing branches/development/src/flucq/FluctuatingChargePropagator.cpp (file contents):
Revision 1760 by gezelter, Thu Jun 21 19:26:46 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 93 \| Line 90 \| namespace OpenMD {
90		atom->setFlucQVel(0.0);
91		}
92		}
96	–
97	–	std::cerr << "doing a minimization\n";
93
94		fqConstraints_ = new FluctuatingChargeConstraints(info_);
95		FluctuatingChargeObjectiveFunction flucQobjf(info_, forceMan_, fqConstraints_);
#	Line 106 \| Line 101 \| namespace OpenMD {
101		DumpStatusFunction dsf(info_); // we want a dump file written every iteration
102
103		minim->minimize(problem, endCriteria);
109	–	cerr << "Finished minimization\n";
110	–	for (mol = info_->beginMolecule(i); mol != NULL;
111	–	mol = info_->nextMolecule(i)) {
112	–	for (atom = mol->beginFluctuatingCharge(j); atom != NULL;
113	–	atom = mol->nextFluctuatingCharge(j)) {
114	–	cerr << atom->getType() << "\tQ Pos: " << atom->getFlucQPos() << "\n";
115	–	}
116	–	}
104		}
105
119	–
106		void FluctuatingChargePropagator::applyConstraints() {
107		if (!hasFlucQ_) return;
122	–
108		fqConstraints_->applyConstraints();
109		}
110		}

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