--- trunk/src/parallel/ForceMatrixDecomposition.hpp 2013/08/19 13:51:04 1930 +++ trunk/src/parallel/ForceMatrixDecomposition.hpp 2015/03/03 17:02:20 2064 @@ -67,10 +67,9 @@ namespace OpenMD { void collectData(); // neighbor list routines - void buildNeighborList(vector >& neighborList); + void buildNeighborList(vector& neighborList, vector& point); // group bookkeeping - void getGroupCutoffs(int &cg1, int &cg2, RealType &rcut, RealType &rcutsq, RealType &rlistsq); Vector3d& getGroupVelocityColumn(int cg2); // Group->atom bookkeeping @@ -96,12 +95,10 @@ namespace OpenMD { Vector3d& getAtomVelocityColumn(int atom2); // filling interaction blocks with pointers - void fillInteractionData(InteractionData &idat, int atom1, int atom2); + void fillInteractionData(InteractionData &idat, int atom1, int atom2, bool newAtom1 = true); void unpackInteractionData(InteractionData &idat, int atom1, int atom2); - private: - void createGtypeCutoffMap(); - + private: int nLocal_; int nGroups_; vector AtomLocalToGlobal; @@ -164,11 +161,6 @@ namespace OpenMD { vector cgColToGlobal; private: - vector groupCutoffRow; - vector groupCutoffCol; - vector groupColToGtype; - vector groupRowToGtype; - vector > cellListRow_; vector > cellListCol_;