uf3.representation.distances.mask_supercell_with_radius¶
- mask_supercell_with_radius(geom: ase.atoms.Atoms, supercell: ase.atoms.Atoms, r_max: float) ase.atoms.Atoms[source]¶
Makes a copy of supercell and deletes atoms that are further than r_max away from any atom in the unit cell geometry.
- Parameters
geom (ase.Atoms) – unit cell of interest
supercell (ase.Atoms) – supercell, centered on unitcell.
r_max (float) – maximum radius.
- Returns
- copy of supercell with subset of atoms
within distance.
- Return type
supercell (ase.Atoms)