_divide_et_impera

Cartesian._divide_et_impera(maximum_edge_length=25.0, difference_edge=6.0)[source]

Returns a molecule split into cuboids.

If your algorithm scales with O(n^2). You can use this function as a preprocessing step to make it

scaling with O(n\log(n)).
Parameters:
  • maximum_edge_length (float) – Maximum length of one edge
  • a cuboid. difference_edge (of) –
Returns:

A dictionary mapping from a 3 tuple of integers

to a 2 tuple of sets. The 3 tuple gives the integer numbered coordinates of the cuboids. The first set contains the indices of atoms lying in the cube with a maximum edge length of maximum_edge_length. They are pairwise disjunct and are referred to as small cuboids. The second set contains the indices of atoms lying in the cube with maximum_edge_length + difference_edge. They are a bit larger than the small cuboids and overlap with difference_edge / 2.
Return type:

dict