mdtraj.compute_psi¶
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mdtraj.
compute_psi
(traj, periodic=True, opt=True)¶ Calculate the psi torsions of a trajectory.
Parameters: traj : Trajectory
Trajectory for which you want dihedrals.
periodic : bool, default=True
If periodic is True and the trajectory contains unitcell information, we will treat dihedrals that cross periodic images using the minimum image convention.
opt : bool, default=True
Use an optimized native library to calculate angles.
Returns: indices : np.ndarray, shape=(n_psi, 4)
The indices of the atoms involved in each of the psi dihedral angles
angles : np.ndarray, shape=(n_frames, n_psi)
The value of the dihedral angle for each of the angles in each of the frames.