molsysmt.structure.get_angles

molsysmt.structure.get_angles(molecular_system, triplets, structure_indices='all', pbc=False, skip_digestion=False)

Calculating bond angles for given atom triplets.

Parameters:

• molecular_system (molecular system) – System providing coordinates.

• triplets (numpy.ndarray) – Array of shape (n_triplets, 3) with atom indices defining each angle.

• structure_indices ('all' or array-like, default 'all') – Structures/frames to compute over.

• pbc (bool, default False) – Whether to apply minimum image convention using the box.

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

Returns:

Angles in radians as a PyUnitWizard quantity.

Return type:

quantity