--- branches/development/src/parallel/ForceDecomposition.hpp 2011/06/14 20:41:44 1582 +++ branches/development/src/parallel/ForceDecomposition.hpp 2011/06/16 22:00:08 1583 @@ -100,7 +100,8 @@ namespace OpenMD { virtual void collectIntermediateData() = 0; virtual void distributeIntermediateData() = 0; virtual void collectData() = 0; - virtual potVec getLongRangePotential() { return longRangePot_; } + virtual potVec* getEmbeddingPotential() { return &embeddingPot; } + virtual potVec* getPairwisePotential() { return &pairwisePot; } // neighbor list routines virtual bool checkNeighborList(); @@ -137,7 +138,9 @@ namespace OpenMD { // filling interaction blocks with pointers virtual void fillInteractionData(InteractionData &idat, int atom1, int atom2) = 0; virtual void unpackInteractionData(InteractionData &idat, int atom1, int atom2) = 0; + virtual void fillSkipData(InteractionData &idat, int atom1, int atom2) = 0; + virtual void unpackSkipData(InteractionData &idat, int atom1, int atom2) = 0; virtual void fillSelfData(SelfData &sdat, int atom1); protected: @@ -151,6 +154,10 @@ namespace OpenMD { RealType skinThickness_; /**< Verlet neighbor list skin thickness */ RealType largestRcut_; + vector idents; + potVec pairwisePot; + potVec embeddingPot; + /** * The topological distance between two atomic sites is handled * via two vector structures for speed. These structures agnostic @@ -169,7 +176,6 @@ namespace OpenMD { Vector3i nCells_; vector > cellList_; vector saved_CG_positions_; - potVec longRangePot_; bool userChoseCutoff_; RealType userCutoff_;