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Better way to calculate Voronoi volume (step 1)
- Find all the vertices associated with an atom.
- Each polyhedra vertex sits at the center of sphere that includes
4 atom centers. So using 4 sets of atom center coordinates
(x,y,z), solve for the four unknowns
in
(x-a)^2 + (y-b)^2 + (z-c)^2 = r^2 .
- Label each vertex by the indices of the 4 atoms to which it is associated.
- Central atom is atom 0
- Each neighboring atom has an index number (i=1,2,3...)
- Planes are denoted by the indices of the 2
atoms that form them (01)
- Lines are denoted by the indices of 3 atoms (012)
- Vertices are denoted by 4 indices (0123)