--- branches/development/src/parallel/ForceDecomposition.cpp 2011/07/12 15:25:07 1591 +++ branches/development/src/parallel/ForceDecomposition.cpp 2011/11/22 20:38:56 1665 @@ -36,7 +36,8 @@ * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). - * [4] Vardeman & Gezelter, in progress (2009). + * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). + * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). */ #include "parallel/ForceDecomposition.hpp" #include "math/Vector3.hpp" @@ -90,8 +91,9 @@ namespace OpenMD { void ForceDecomposition::fillSelfData(SelfData &sdat, int atom1) { sdat.atype = atypesLocal[atom1]; - - // Still Missing skippedCharge + + sdat.pot = &embeddingPot; + if (storageLayout_ & DataStorage::dslElectroFrame) { sdat.eFrame = &(snap_->atomData.electroFrame[atom1]); }