[ViewVC] Diff of: OpenMD/trunk/src/parallel/ForceDecomposition.cpp

Comparing branches/development/src/parallel/ForceDecomposition.cpp (file contents):
Revision 1579 by gezelter, Thu Jun 9 20:26:29 2011 UTC vs.
Revision 1629 by gezelter, Wed Sep 14 21:15:17 2011 UTC

#	Line 87 \| Line 87 \| namespace OpenMD {
87		cellOffsets_.push_back( Vector3i(1, -1,1) );
88		}
89
90	<	SelfData ForceDecomposition::fillSelfData(int atom1) {
91	<	SelfData sdat;
92	<	// Still Missing atype, skippedCharge, potVec pot,
90	>	void ForceDecomposition::fillSelfData(SelfData &sdat, int atom1) {
91	>
92	>	sdat.atype = atypesLocal[atom1];
93	>
94	>	sdat.pot = &embeddingPot;
95	>
96		if (storageLayout_ & DataStorage::dslElectroFrame) {
97		sdat.eFrame = &(snap_->atomData.electroFrame[atom1]);
98		}
#	Line 110 \| Line 113 \| namespace OpenMD {
113		sdat.dfrhodrho = &(snap_->atomData.functionalDerivative[atom1]);
114		}
115
116	+	if (storageLayout_ & DataStorage::dslSkippedCharge) {
117	+	sdat.skippedCharge = &(snap_->atomData.skippedCharge[atom1]);
118	+	}
119	+
120		if (storageLayout_ & DataStorage::dslParticlePot) {
121		sdat.particlePot = &(snap_->atomData.particlePot[atom1]);
122		}
116	–
117	–	return sdat;
123		}
124
125		bool ForceDecomposition::checkNeighborList() {
#	Line 142 \| Line 147 \| namespace OpenMD {
147		// a conservative test of list skin crossings
148		dispmax = 2.0 * sqrt (3.0 * dispmax * dispmax);
149
150	<	return (dispmax > skinThickness_);
150	>
151	>	if (dispmax > skinThickness_)
152	>	return (dispmax > skinThickness_);
153	>
154	>	return false;
155		}
156		}

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