Suggested fix to the issue GOMC-WSU#143 and GOMC-WSU#123

HamiedAsadi · Oct 6, 2019 · 0c40b76 · 0c40b76
1 parent f9f6cc1
commit 0c40b76
Showing 1 changed file with 6 additions and 0 deletions.
diff --git a/src/CellList.h b/src/CellList.h
@@ -85,6 +85,12 @@ inline int CellList::PositionToCell(const XYZ& posRef, int box) const
   int x = (int)(pos.x / cellSize[box].x);
   int y = (int)(pos.y / cellSize[box].y);
   int z = (int)(pos.z / cellSize[box].z);
+  //Check the cell number to avoid segfult for coordinates close to axis
+  //x, y, and z should never be equal or greater than number of cells in x, y, 
+  // and z axis, respectively.
+  x -= (x == edgeCells[box][0] ?  1 : 0);
+  y -= (y == edgeCells[box][1] ?  1 : 0);
+  z -= (z == edgeCells[box][2] ?  1 : 0);
   return x * edgeCells[box][1] * edgeCells[box][2] + y * edgeCells[box][2] + z;
 }