Closed VOD555 closed 4 years ago
When given start, stop, step, rdf.InterRDF should calculate the average based on n_frame=(stop-start)/step.
But it uses number of frames of the whole trajectory.
import MDAnalysis as mda u = mda.Universe(top, trj) from pmda.rdf import InterRDF ag1 = u.select_atoms("name OH") ag2 = u.select_atoms("name O") rdf = InterRDF(ag1, ag2) rdf.run(start=100, stop=200)
Expected behaviour
When given start, stop, step, rdf.InterRDF should calculate the average based on n_frame=(stop-start)/step.
Actual behaviour
But it uses number of frames of the whole trajectory.
Code to reproduce the behaviour