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

Comparing branches/development/src/parallel/ForceDecomposition.cpp (file contents):
Revision 1581 by gezelter, Mon Jun 13 22:13:12 2011 UTC vs.
Revision 1613 by gezelter, Thu Aug 18 20:18:19 2011 UTC

#	Line 87 \| Line 87 \| namespace OpenMD {
87		cellOffsets_.push_back( Vector3i(1, -1,1) );
88		}
89
90	<	void ForceDecomposition::fillSelfData(SelfData sdat, int atom1) {
91	<
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	>	// Still Missing skippedCharge
97		if (storageLayout_ & DataStorage::dslElectroFrame) {
98		sdat.eFrame = &(snap_->atomData.electroFrame[atom1]);
99		}
#	Line 110 \| Line 114 \| namespace OpenMD {
114		sdat.dfrhodrho = &(snap_->atomData.functionalDerivative[atom1]);
115		}
116
117	+	if (storageLayout_ & DataStorage::dslSkippedCharge) {
118	+	sdat.skippedCharge = &(snap_->atomData.skippedCharge[atom1]);
119	+	}
120	+
121		if (storageLayout_ & DataStorage::dslParticlePot) {
122		sdat.particlePot = &(snap_->atomData.particlePot[atom1]);
123		}
#	Line 140 \| Line 148 \| namespace OpenMD {
148		// a conservative test of list skin crossings
149		dispmax = 2.0 * sqrt (3.0 * dispmax * dispmax);
150
151	<	return (dispmax > skinThickness_);
151	>
152	>	if (dispmax > skinThickness_)
153	>	return (dispmax > skinThickness_);
154	>
155	>	return false;
156		}
157		}

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