--- branches/development/src/parallel/ForceDecomposition.hpp 2012/06/21 18:55:33 1759 +++ branches/development/src/parallel/ForceDecomposition.hpp 2012/06/21 19:26:46 1760 @@ -84,6 +84,10 @@ namespace OpenMD { * | endif * end * collectData (parallel communication) + * loop over i + * | localComputation + * end + * collectSelfData (parallel communication) * * ForceDecomposition provides the interface for ForceLoop to do the * communication steps and to iterate using the correct set of atoms @@ -104,6 +108,7 @@ namespace OpenMD { virtual void collectSelfData() = 0; virtual potVec* getEmbeddingPotential() { return &embeddingPot; } virtual potVec* getPairwisePotential() { return &pairwisePot; } + virtual potVec* getExcludedPotential() { return &excludedPot; } // neighbor list routines virtual bool checkNeighborList(); @@ -164,6 +169,7 @@ namespace OpenMD { vector idents; potVec pairwisePot; potVec embeddingPot; + potVec excludedPot; /** * The topological distance between two atomic sites is handled