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

Comparing branches/development/src/parallel/ForceDecomposition.cpp (file contents):
Revision 1736 by jmichalk, Tue Jun 5 17:51:31 2012 UTC vs.
Revision 1761 by gezelter, Fri Jun 22 20:01:37 2012 UTC

#	Line 49 \| Line 49 \| namespace OpenMD {
49		namespace OpenMD {
50
51		ForceDecomposition::ForceDecomposition(SimInfo* info, InteractionManager* iMan) : info_(info), interactionMan_(iMan), needVelocities_(false) {
52	+
53		sman_ = info_->getSnapshotManager();
54		storageLayout_ = sman_->getStorageLayout();
55		ff_ = info_->getForceField();
#	Line 98 \| Line 99 \| namespace OpenMD {
99		sdat.atype = atypesLocal[atom1];
100
101		sdat.pot = &embeddingPot;
102	+	sdat.excludedPot = &excludedSelfPot;
103
104		if (storageLayout_ & DataStorage::dslElectroFrame) {
105		sdat.eFrame = &(snap_->atomData.electroFrame[atom1]);
#	Line 171 \| Line 173 \| namespace OpenMD {
173		}
174
175		void ForceDecomposition::addToHeatFlux(Vector3d hf) {
176	<	snap_->frameData.conductiveHeatFlux += hf;
176	>	Vector3d chf = snap_->getConductiveHeatFlux();
177	>	chf += hf;
178	>	snap_->setConductiveHeatFlux(chf);
179		}
180		void ForceDecomposition::setHeatFlux(Vector3d hf) {
181	<	snap_->frameData.conductiveHeatFlux = hf;
181	>	snap_->setConductiveHeatFlux(hf);
182		}
183
184		}

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