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

Comparing trunk/src/flucq/FluctuatingChargePropagator.cpp (file contents):
Revision 1913 by jmichalk, Wed Jul 24 20:00:51 2013 UTC vs.
Revision 1969 by gezelter, Wed Feb 26 14:14:50 2014 UTC

#	Line 60 \| Line 60 \| namespace OpenMD {
60
61		Globals* simParams = info_->getSimParams();
62		fqParams_ = simParams->getFluctuatingChargeParameters();
63	–	fqConstraints_ = new FluctuatingChargeConstraints(info_);
64	–	fqConstraints_->setConstrainRegions( fqParams_->getConstrainRegions() );
63		}
64
65		FluctuatingChargePropagator::~FluctuatingChargePropagator() {
68	–	if (fqConstraints_ != NULL) delete fqConstraints_;
66		}
67
68		void FluctuatingChargePropagator::setForceManager(ForceManager* forceMan) {
#	Line 76 \| Line 73 \| namespace OpenMD {
73		if (info_->usesFluctuatingCharges()) {
74		if (info_->getNFluctuatingCharges() > 0) {
75		hasFlucQ_ = true;
76	+	fqConstraints_ = new FluctuatingChargeConstraints(info_);
77	+	fqConstraints_->setConstrainRegions(fqParams_->getConstrainRegions());
78		}
79		}
80
#	Line 93 \| Line 92 \| namespace OpenMD {
92		mol = info_->nextMolecule(i)) {
93		for (atom = mol->beginFluctuatingCharge(j); atom != NULL;
94		atom = mol->nextFluctuatingCharge(j)) {
95	<	atom->setFlucQPos(0.0);
96	<	atom->setFlucQVel(0.0);
95	>	cerr << " starts with = " << atom->getFlucQPos() << "\n";
96	>	//atom->setFlucQPos(0.0);
97	>	//atom->setFlucQVel(0.0);
98		}
99		}
100
#	Line 112 \| Line 112 \| namespace OpenMD {
112		DumpStatusFunction dsf(info_); // we want a dump file written
113		// every iteration
114		minim->minimize(problem, endCriteria);
115	+	cerr << "back from minim\n";
116		initialized_ = true;
117		}
118

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