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 (str, default='cubic') – Geometric shape of the periodic box.

• length (PyUnitWizard quantity, default='1 nm') – Edge length used to construct the periodic box.

• n_structures (int, default=1) – Number of identical box matrices to return.

• skip_digestion (bool, default=False) – Whether to skip MolSysMT’s internal argument digestion mechanism.

Returns:

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

Return type:

quantity

Added in version 1.0.0.