mdtraj.principal_moments

mdtraj.principal_moments(traj)[source]

Compute the principal moments of a trajectory.

For each frame calculate the eigenvalues of the gyration tensor.

Parameters:

traj (Trajectory) – Trajectory to compute gyration tensor of.

Returns:

evecs – Principal moments for each frame in ascending order.

Return type:

np.ndarray, shape=(traj.n_frames, 3), dtype=float64