stko.get_approximate_cell_size

stko.get_approximate_cell_size(molecule, vector_1, vector_2, vector_3)[source]

Cell size determined from projection of atoms on cell vectors.

Parameters:

  • molecule (Molecule) – Molecule to get approximate cell size of.

  • vector_1 (ndarray) – First cell lattice vector of shape (3, ) in Angstrom.

  • vector_2 (ndarray) – Second cell lattice vector of shape (3, ) in Angstrom.

  • vector_3 (ndarray) – Third cell lattice vector of shape (3, ) in Angstrom.

Returns:

The maximum multiplier of cell vectors required to fit molecule.

Return type:

float