--- branches/development/src/parallel/ForceDecomposition.cpp 2011/06/09 20:26:29 1579 +++ branches/development/src/parallel/ForceDecomposition.cpp 2011/09/14 21:15:17 1629 @@ -87,9 +87,12 @@ namespace OpenMD { cellOffsets_.push_back( Vector3i(1, -1,1) ); } - SelfData ForceDecomposition::fillSelfData(int atom1) { - SelfData sdat; - // Still Missing atype, skippedCharge, potVec pot, + void ForceDecomposition::fillSelfData(SelfData &sdat, int atom1) { + + sdat.atype = atypesLocal[atom1]; + + sdat.pot = &embeddingPot; + if (storageLayout_ & DataStorage::dslElectroFrame) { sdat.eFrame = &(snap_->atomData.electroFrame[atom1]); } @@ -110,11 +113,13 @@ namespace OpenMD { sdat.dfrhodrho = &(snap_->atomData.functionalDerivative[atom1]); } + if (storageLayout_ & DataStorage::dslSkippedCharge) { + sdat.skippedCharge = &(snap_->atomData.skippedCharge[atom1]); + } + if (storageLayout_ & DataStorage::dslParticlePot) { sdat.particlePot = &(snap_->atomData.particlePot[atom1]); } - - return sdat; } bool ForceDecomposition::checkNeighborList() { @@ -142,6 +147,10 @@ namespace OpenMD { // a conservative test of list skin crossings dispmax = 2.0 * sqrt (3.0 * dispmax * dispmax); - return (dispmax > skinThickness_); + + if (dispmax > skinThickness_) + return (dispmax > skinThickness_); + + return false; } }