--- branches/development/src/parallel/ForceMatrixDecomposition.hpp 2011/05/26 13:55:04 1569 +++ branches/development/src/parallel/ForceMatrixDecomposition.hpp 2011/05/27 16:45:44 1571 @@ -82,8 +82,9 @@ namespace OpenMD { Vector3d getInteratomicVector(int atom1, int atom2); // atom bookkeeping - vector getAtomList(); - vector getSkipsForAtom(int atom1); + int getNAtomsInRow(); + vector getSkipsForRowAtom(int atom1); + int getTopoDistance(int atom1, int atom2); bool skipAtomPair(int atom1, int atom2); void addForceToAtomRow(int atom1, Vector3d fg); void addForceToAtomColumn(int atom2, Vector3d fg); @@ -95,10 +96,14 @@ namespace OpenMD { private: int nLocal_; int nGroups_; + vector identsLocal; vector AtomLocalToGlobal; vector cgLocalToGlobal; vector pot_local; vector massFactorsLocal; + vector > skipsForLocalAtom; + vector > toposForLocalAtom; + vector > topoDistLocal; #ifdef IS_MPI DataStorage atomRowData; @@ -132,6 +137,9 @@ namespace OpenMD { vector identsRow; vector identsCol; + vector atypesRow; + vector atypesCol; + vector AtomRowToGlobal; vector AtomColToGlobal; @@ -147,6 +155,9 @@ namespace OpenMD { vector massFactorsRow; vector massFactorsCol; + vector > skipsForRowAtom; + vector > toposForRowAtom; + vector > topoDistRow; #endif };