[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 1591 by gezelter, Tue Jul 12 15:25:07 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	>	// Still Missing skippedCharge
95		if (storageLayout_ & DataStorage::dslElectroFrame) {
96		sdat.eFrame = &(snap_->atomData.electroFrame[atom1]);
97		}
#	Line 110 \| Line 112 \| namespace OpenMD {
112		sdat.dfrhodrho = &(snap_->atomData.functionalDerivative[atom1]);
113		}
114
115	+	if (storageLayout_ & DataStorage::dslSkippedCharge) {
116	+	sdat.skippedCharge = &(snap_->atomData.skippedCharge[atom1]);
117	+	}
118	+
119		if (storageLayout_ & DataStorage::dslParticlePot) {
120		sdat.particlePot = &(snap_->atomData.particlePot[atom1]);
121		}
116	–
117	–	return sdat;
122		}
123
124		bool ForceDecomposition::checkNeighborList() {
#	Line 142 \| Line 146 \| namespace OpenMD {
146		// a conservative test of list skin crossings
147		dispmax = 2.0 * sqrt (3.0 * dispmax * dispmax);
148
149	<	return (dispmax > skinThickness_);
149	>
150	>	if (dispmax > skinThickness_)
151	>	return (dispmax > skinThickness_);
152	>
153	>	return false;
154		}
155		}

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