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

Comparing branches/development/src/flucq/FluctuatingChargeObjectiveFunction.cpp (file contents):
Revision 1756 by gezelter, Mon Jun 18 18:23:20 2012 UTC vs.
Revision 1767 by gezelter, Fri Jul 6 22:01:58 2012 UTC

#	Line 52 \| Line 52 \| namespace OpenMD{
52		RealType FluctuatingChargeObjectiveFunction::value(const DynamicVector<RealType>& x) {
53		setCoor(x);
54		forceMan_->calcForces();
55	+
56		Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
57	<	return curSnapshot->statData[Stats::ELECTROSTATIC_POTENTIAL];
57	>	potVec pot = curSnapshot->getLongRangePotentials();
58	>	potVec exPot = curSnapshot->getExcludedPotentials();
59	>
60	>	return pot[ELECTROSTATIC_FAMILY] + exPot[ELECTROSTATIC_FAMILY];
61		}
62
63		void FluctuatingChargeObjectiveFunction::gradient(DynamicVector<RealType>& grad, const DynamicVector<RealType>& x) {
60	–	int shakeStatus;
64
65		setCoor(x);
66
67		forceMan_->calcForces();
68		fqConstraints_->applyConstraints();
69	<
69	>
70		getGrad(grad);
71		}
72
#	Line 78 \| Line 81 \| namespace OpenMD{
81		getGrad(grad);
82
83		Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
84	<	return curSnapshot->statData[Stats::ELECTROSTATIC_POTENTIAL];
84	>	potVec pot = curSnapshot->getLongRangePotentials();
85	>	potVec exPot = curSnapshot->getExcludedPotentials();
86	>
87	>	return pot[ELECTROSTATIC_FAMILY] + exPot[ELECTROSTATIC_FAMILY];
88		}
89
90		void FluctuatingChargeObjectiveFunction::setCoor(const DynamicVector<RealType> &x) const {
#	Line 114 \| Line 120 \| namespace OpenMD{
120		atom = mol->nextFluctuatingCharge(j)) {
121
122		grad[index++] = -atom->getFlucQFrc();
117	–
123		}
124		}
125		}

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