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

Comparing branches/development/src/flucq/FluctuatingChargePropagator.cpp (file contents):
Revision 1766 by gezelter, Thu Jul 5 17:08:25 2012 UTC vs.
Revision 1850 by gezelter, Wed Feb 20 15:39:39 2013 UTC

#	Line 35 \| Line 35
35		*
36		* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37		* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38	<	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
38	>	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39		* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40		* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41		*/
#	Line 60 \| Line 60 \| namespace OpenMD {
60
61		Globals* simParams = info_->getSimParams();
62		fqParams_ = simParams->getFluctuatingChargeParameters();
63	–
63		}
64
65		void FluctuatingChargePropagator::setForceManager(ForceManager* forceMan) {
#	Line 102 \| Line 101 \| namespace OpenMD {
101		DumpStatusFunction dsf(info_); // we want a dump file written every iteration
102
103		minim->minimize(problem, endCriteria);
105	–
104		}
105
106		void FluctuatingChargePropagator::applyConstraints() {
107		if (!hasFlucQ_) return;
110	–
108		fqConstraints_->applyConstraints();
109		}
110		}

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