--- branches/development/src/parallel/ForceDecomposition.cpp 2011/06/14 20:41:44 1582 +++ branches/development/src/parallel/ForceDecomposition.cpp 2011/06/21 06:34:35 1586 @@ -88,8 +88,10 @@ namespace OpenMD { } void ForceDecomposition::fillSelfData(SelfData &sdat, int atom1) { - - // Still Missing atype, skippedCharge, potVec pot, + + sdat.atype = ff_->getAtomType(idents[atom1]); + + // Still Missing skippedCharge if (storageLayout_ & DataStorage::dslElectroFrame) { sdat.eFrame = &(snap_->atomData.electroFrame[atom1]); } @@ -110,6 +112,10 @@ 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]); } @@ -147,6 +153,8 @@ namespace OpenMD { if (dispmax > skinThickness_) { cerr << "build because movement\n"; return (dispmax > skinThickness_); + } else { + cerr << "not rebuilding\n"; } return false; }