MetricShell(sel1, sel2, numshells=4, shellwidth=3, pbc=True, gap=None, truncate=None)¶
Calculates the density of atoms around other atoms.
The MetricShell class calculates the density of a set of interchangeable atoms in concentric spherical shells around some other atoms. Thus it can treat identical molecules (like water or ions) and calculate summary values like the changes in water density around atoms. It produces a n-by-s dimensional vector where n the number of atoms in the first selection and s the number of shells around each of the n atoms.
Produces a deep copy of the object
Returns the description of each projected dimension.
|Returns:||map – A DataFrame containing the descriptions of each dimension|