rogers.neighbors.bin_points

rogers.neighbors.bin_points(n_mesh_div, pos, cell, celmsh, valid, max_count_cap)

Bin the points into their respective mesh-cells.

Parameters:

  • n_mesh_div (tuple[int, int, int]) – (3,) Number of mesh divisions in each dimension

  • n_neighb_cell – (3,) Number of neighboring mesh cells in each dimension

  • pos (Float[Array, 'n 3']) – (n, 3) Positions of all points

  • cell (Float[Array, '3 3']) – (3, 3) Unit cell vectors, one per column

  • valid (Bool[Array, 'n']) – (n,) Whether each point is valid or padded

  • max_count_cap (int) – Static; maximum number of points per cell

  • celmsh (Float[Array, '3 3'])

Returns:

  • (int) Actual max number of points per cell, to check overflows

  • (n, 3) In-mesh position of each point

  • (n, 3) Mesh-cell index of each point

  • (n,) Which atoms are valid with the new sorting

  • (nm, max_count_cap) Indices of points in each cell, sorted for

    locality

  • (n,) Mapping of new indices to old indices

Return type:

tuple[int, Float[Array, ‘n 3’], Int[Array, ‘nm max_count_cap’]]