mdtraj.compute_angles¶

mdtraj.compute_angles(traj, angle_indices, opt=True)¶

Compute the bond angles between the supplied triplets of indices in each frame of a trajectory.

Parameters:	traj : Trajectory An mtraj trajectory. angle_indices : np.ndarray, shape=(num_pairs, 2), dtype=int Each row gives the indices of three atoms which together make an angle. opt : bool, default=True Use an optimized native library to calculate distances. Our optimized SSE angle calculation implementation is 10-20x faster than the (itself optimized) numpy implementation.
Returns:	angles : np.ndarray, shape=[n_frames, n_angles], dtype=float The angles are in radians