molsysmt.structure.get_angles

molsysmt.structure.get_angles(molecular_system, triplets, structure_indices='all', pbc=False, use_gpu=None, gpu_backend=None, skip_digestion=False)

Calculating bond angles for given atom triplets.

Parameters:

• molecular_system (molecular system) – Molecular system in any supported MolSysMT format.

• triplets (list, tuple, or numpy.ndarray) – Zero-based atom-index triplets defining the angles.

• structure_indices (int, list, tuple, or numpy.ndarray, default='all') – Structure indices (0-based) to include or process.

• pbc (bool, default=False) – Whether to take periodic boundary conditions into account.

• use_gpu (bool, default=None) – Whether to perform computation using GPU acceleration.

• gpu_backend (str or None, default=None) – GPU array backend, or None to use the configured backend.

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

Returns:

Angles in radians as a PyUnitWizard quantity.

Return type:

quantity