--- branches/development/src/parallel/ForceMatrixDecomposition.hpp 2012/05/24 20:59:54 1723 +++ branches/development/src/parallel/ForceMatrixDecomposition.hpp 2012/06/21 19:26:46 1760 @@ -63,6 +63,7 @@ namespace OpenMD { void distributeData(); void collectIntermediateData(); void distributeIntermediateData(); + void collectSelfData(); void collectData(); // neighbor list routines @@ -88,7 +89,7 @@ namespace OpenMD { int getNAtomsInRow(); int getTopologicalDistance(int atom1, int atom2); vector getExcludesForAtom(int atom1); - bool skipAtomPair(int atom1, int atom2); + bool skipAtomPair(int atom1, int atom2, int cg1, int cg2); bool excludeAtomPair(int atom1, int atom2); void addForceToAtomRow(int atom1, Vector3d fg); void addForceToAtomColumn(int atom2, Vector3d fg); @@ -142,6 +143,9 @@ namespace OpenMD { vector pot_row; vector pot_col; + vector expot_row; + vector expot_col; + vector identsRow; vector identsCol;