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

Comparing trunk/src/flucq/FluctuatingChargePropagator.cpp (file contents):
Revision 1908 by gezelter, Fri Jul 19 21:25:45 2013 UTC vs.
Revision 1920 by jmichalk, Wed Jul 31 19:30:46 2013 UTC

#	Line 56 \| Line 56 \| namespace OpenMD {
56		namespace OpenMD {
57
58		FluctuatingChargePropagator::FluctuatingChargePropagator(SimInfo* info) :
59	<	info_(info), hasFlucQ_(false), forceMan_(NULL) {
59	>	info_(info), hasFlucQ_(false), forceMan_(NULL), initialized_(false) {
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() {
#	Line 73 \| Line 71 \| namespace OpenMD {
71		}
72
73		void FluctuatingChargePropagator::initialize() {
76	–
74		if (info_->usesFluctuatingCharges()) {
75		if (info_->getNFluctuatingCharges() > 0) {
76		hasFlucQ_ = true;
77	+	fqConstraints_ = new FluctuatingChargeConstraints(info_);
78	+	fqConstraints_->setConstrainRegions(fqParams_->getConstrainRegions());
79		}
80		}
81	+
82	+	if (!hasFlucQ_) {
83	+	initialized_ = true;
84	+	return;
85	+	}
86
83	–	if (!hasFlucQ_) return;
84	–
87		SimInfo::MoleculeIterator i;
88		Molecule::FluctuatingChargeIterator j;
89		Molecule* mol;
#	Line 109 \| Line 111 \| namespace OpenMD {
111
112		DumpStatusFunction dsf(info_); // we want a dump file written
113		// every iteration
112	–
114		minim->minimize(problem, endCriteria);
115	+	initialized_ = true;
116		}
117
118		void FluctuatingChargePropagator::applyConstraints() {
119	+	if (!initialized_) initialize();
120		if (!hasFlucQ_) return;
121		fqConstraints_->applyConstraints();
122		}

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