mdtraj.density¶
- mdtraj.density(traj, masses=None)[source]¶
Calculate the mass density of each frame in a trajectory.
- Parameters:
traj (Trajectory) – An mdtraj trajectory.
masses (np.ndarray, optional, default=None) – If not None, use these masses when calculating the density. If None, then use the standard elemental masses associated with traj.topology.atoms.
- Returns:
density_trace – The mass density of each frame.
- Return type:
np.array, shape=(n_frames), dtype=float