--- branches/development/src/parallel/ForceDecomposition.hpp 2011/05/26 13:55:04 1569 +++ branches/development/src/parallel/ForceDecomposition.hpp 2011/06/03 21:39:49 1575 @@ -91,9 +91,11 @@ namespace OpenMD { virtual void distributeInitialData() = 0; virtual void distributeData() = 0; + virtual void zeroWorkArrays() = 0; virtual void collectIntermediateData() = 0; virtual void distributeIntermediateData() = 0; virtual void collectData() = 0; + virtual potVec getLongRangePotential() { return longRangePot_; } // neighbor list routines virtual bool checkNeighborList(); @@ -116,14 +118,15 @@ namespace OpenMD { virtual Vector3d getInteratomicVector(int atom1, int atom2) = 0; // atom bookkeeping - virtual vector getAtomList() = 0; - virtual vector getSkipsForAtom(int atom1) = 0; + virtual int getNAtomsInRow() = 0; + virtual vector getSkipsForRowAtom(int atom1) = 0; virtual bool skipAtomPair(int atom1, int atom2) = 0; virtual void addForceToAtomRow(int atom1, Vector3d fg) = 0; virtual void addForceToAtomColumn(int atom2, Vector3d fg) = 0; // filling interaction blocks with pointers virtual InteractionData fillInteractionData(int atom1, int atom2) = 0; + virtual void unpackInteractionData(InteractionData idat, int atom1, int atom2) = 0; virtual InteractionData fillSkipData(int atom1, int atom2) = 0; virtual SelfData fillSelfData(int atom1); @@ -131,6 +134,7 @@ namespace OpenMD { SimInfo* info_; SnapshotManager* sman_; Snapshot* snap_; + ForceField* ff_; int storageLayout_; RealType skinThickness_; /**< Verlet neighbor list skin thickness */ @@ -160,6 +164,7 @@ namespace OpenMD { Vector3i nCells_; vector > cellList_; vector saved_CG_positions_; + potVec longRangePot_; }; }