--- branches/development/src/parallel/ForceMatrixDecomposition.hpp	2011/11/22 20:38:56	1665
+++ trunk/src/parallel/ForceMatrixDecomposition.hpp	2013/06/16 15:15:42	1879
@@ -35,7 +35,7 @@
  *                                                                      
  * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
  * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
- * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
+ * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
  * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
  * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
  */
@@ -63,6 +63,7 @@ namespace OpenMD {
     void distributeData();
     void collectIntermediateData();
     void distributeIntermediateData();
+    void collectSelfData();
     void collectData();
 
     // neighbor list routines
@@ -70,6 +71,7 @@ namespace OpenMD {
 
     // group bookkeeping
     groupCutoffs getGroupCutoffs(int cg1, int cg2);
+    Vector3d getGroupVelocityColumn(int cg2);
 
     // Group->atom bookkeeping
     vector<int> getAtomsInGroupRow(int cg1);
@@ -87,10 +89,11 @@ namespace OpenMD {
     int getNAtomsInRow();
     int getTopologicalDistance(int atom1, int atom2);
     vector<int> 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);
+    Vector3d getAtomVelocityColumn(int atom2);
 
     // filling interaction blocks with pointers
     void fillInteractionData(InteractionData &idat, int atom1, int atom2);
@@ -107,8 +110,7 @@ namespace OpenMD {
     vector<int> groupToGtype;
 
 #ifdef IS_MPI    
-    DataStorage atomRowData;
-    DataStorage atomColData;
+    DataStorage atomRowData;    DataStorage atomColData;
     DataStorage cgRowData;
     DataStorage cgColData;
 
@@ -141,6 +143,9 @@ namespace OpenMD {
     vector<potVec> pot_row;
     vector<potVec> pot_col;
 
+    vector<potVec> expot_row;
+    vector<potVec> expot_col;
+
     vector<int> identsRow;
     vector<int> identsCol;