mdtraj.density¶
-
mdtraj.
density
(traj, masses=None)¶ Calculate the mass density of each frame in a trajectory.
- Parameters
- trajTrajectory
An mdtraj trajectory.
- massesnp.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_tracenp.array, shape=(n_frames), dtype=float
The mass density of each frame.