molsysmt.pbc.get_box_with_shape

molsysmt.pbc.get_box_with_shape(shape='cubic', length='1 nm', n_structures=1, skip_digestion=False)

Constructing a box matrix for a given shape.

Parameters:

• shape ({'cubic', 'truncated octahedral', 'rhombic dodecahedral'}, default 'cubic') – Desired box shape.

• length (quantity, default '1 nm') – Edge length (or characteristic length) with units.

• n_structures (int, default 1) – Number of structures (frames) to generate.

• skip_digestion (bool, default False) – Whether to skip argument digestion.

Returns:

• quantity – Box array of shape (n_structures, 3, 3) in the specified length units.

• .. versionadded:: 1.0.0