[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 1582 by gezelter, Tue Jun 14 20:41:44 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;
90	>	void ForceDecomposition::fillSelfData(SelfData &sdat, int atom1) {
91	>
92		// Still Missing atype, skippedCharge, potVec pot,
93		if (storageLayout_ & DataStorage::dslElectroFrame) {
94		sdat.eFrame = &(snap_->atomData.electroFrame[atom1]);
#	Line 113 \| Line 113 \| namespace OpenMD {
113		if (storageLayout_ & DataStorage::dslParticlePot) {
114		sdat.particlePot = &(snap_->atomData.particlePot[atom1]);
115		}
116	–
117	–	return sdat;
116		}
117
118		bool ForceDecomposition::checkNeighborList() {
#	Line 124 \| Line 122 \| namespace OpenMD {
122		// if we have changed the group identities or haven't set up the
123		// saved positions we automatically will need a neighbor list update:
124
125	<	if ( saved_CG_positions_.size() != nGroups ) return true;
125	>	if ( saved_CG_positions_.size() != nGroups ) {
126	>	cerr << "build because size\n";
127	>	return true;
128	>	}
129
130		RealType dispmax = 0.0;
131		Vector3d disp;
#	Line 142 \| Line 143 \| namespace OpenMD {
143		// a conservative test of list skin crossings
144		dispmax = 2.0 * sqrt (3.0 * dispmax * dispmax);
145
146	<	return (dispmax > skinThickness_);
146	>
147	>	if (dispmax > skinThickness_) {
148	>	cerr << "build because movement\n";
149	>	return (dispmax > skinThickness_);
150	>	}
151	>	return false;
152		}
153		}

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