molsysmt.pbc.get_box_from_lengths_and_angles#

molsysmt.pbc.get_box_from_lengths_and_angles(box_lengths, box_angles=None, skip_digestion=False)[source]#

Building a box matrix from lengths and angles.

Parameters:

  • box_lengths (PyUnitWizard quantity) – Periodic box lengths with shape (n_structures, 3) in units of length.

  • box_angles (PyUnitWizard quantity, default=None) – 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 matrix of shape (3, 3) with the same length units as the input.

Return type:

quantity

Added in version 1.0.0.