--- branches/development/src/parallel/ForceDecomposition.cpp 2011/06/08 16:05:07 1576 +++ branches/development/src/parallel/ForceDecomposition.cpp 2011/06/13 22:13:12 1581 @@ -47,7 +47,7 @@ namespace OpenMD { using namespace std; namespace OpenMD { - ForceDecomposition::ForceDecomposition(SimInfo* info) : info_(info) { + ForceDecomposition::ForceDecomposition(SimInfo* info, InteractionManager* iMan) : info_(info), interactionMan_(iMan) { sman_ = info_->getSnapshotManager(); storageLayout_ = sman_->getStorageLayout(); ff_ = info_->getForceField(); @@ -87,8 +87,8 @@ namespace OpenMD { cellOffsets_.push_back( Vector3i(1, -1,1) ); } - SelfData ForceDecomposition::fillSelfData(int atom1) { - SelfData sdat; + void ForceDecomposition::fillSelfData(SelfData sdat, int atom1) { + // Still Missing atype, skippedCharge, potVec pot, if (storageLayout_ & DataStorage::dslElectroFrame) { sdat.eFrame = &(snap_->atomData.electroFrame[atom1]); @@ -113,8 +113,6 @@ namespace OpenMD { if (storageLayout_ & DataStorage::dslParticlePot) { sdat.particlePot = &(snap_->atomData.particlePot[atom1]); } - - return sdat; } bool ForceDecomposition::checkNeighborList() {