molsysmt.pbc.get_shape_from_angles#

molsysmt.pbc.get_shape_from_angles(box_angles, skip_digestion=False)[source]#

Determining box shape from its angles.

Parameters:

  • box_angles (PyUnitWizard quantity) – Periodic box angles with shape (n_structures, 3) in angular units.

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

Returns:

Box shape label inferred from the angles.

Return type:

str

Added in version 1.0.0.