--- branches/development/src/parallel/ForceMatrixDecomposition.hpp 2011/06/08 16:05:07 1576 +++ branches/development/src/parallel/ForceMatrixDecomposition.hpp 2011/06/14 20:41:44 1582 @@ -55,7 +55,7 @@ namespace OpenMD { class ForceMatrixDecomposition : public ForceDecomposition { public: - ForceMatrixDecomposition(SimInfo* info) : ForceDecomposition(info) {}; + ForceMatrixDecomposition(SimInfo* info, InteractionManager* iMan) : ForceDecomposition(info, iMan) {}; void distributeInitialData(); void zeroWorkArrays(); @@ -84,16 +84,16 @@ namespace OpenMD { // atom bookkeeping int getNAtomsInRow(); - vector getSkipsForRowAtom(int atom1); - int getTopoDistance(int atom1, int atom2); + int getTopologicalDistance(int atom1, int atom2); + vector getSkipsForAtom(int atom1); bool skipAtomPair(int atom1, int atom2); void addForceToAtomRow(int atom1, Vector3d fg); void addForceToAtomColumn(int atom2, Vector3d fg); // filling interaction blocks with pointers - InteractionData fillInteractionData(int atom1, int atom2); - void unpackInteractionData(InteractionData idat, int atom1, int atom2); - InteractionData fillSkipData(int atom1, int atom2); + void fillInteractionData(InteractionData &idat, int atom1, int atom2); + void unpackInteractionData(InteractionData &idat, int atom1, int atom2); + void fillSkipData(InteractionData &idat, int atom1, int atom2); private: void createGtypeCutoffMap(); @@ -103,10 +103,6 @@ namespace OpenMD { vector identsLocal; vector AtomLocalToGlobal; vector cgLocalToGlobal; - vector massFactorsLocal; - vector > skipsForLocalAtom; - vector > toposForLocalAtom; - vector > topoDistLocal; vector groupCutoff; vector groupToGtype; @@ -168,10 +164,6 @@ namespace OpenMD { vector massFactorsRow; vector massFactorsCol; - - vector > skipsForRowAtom; - vector > toposForRowAtom; - vector > topoDistRow; #endif };