I’m using the very helpfully fast ovito RDF calculations via the python interface for the first time, but I’m interested in something beyond just total and all the AB pair partials. There are two things I want, and one is straightforward, but the other I’m just not sure how to do efficiently. I was hoping someone here could suggest documentation to look at or a specific approach I could try.

I want the A* RDF, i.e. properly weighted sum of \sum_i w_i \mathrm{rdf}(A, B_i). I suppose the weights would just be the number fraction of B_i, x(B_i), right? If so, how can I get those? Is there a pipeline modifier that would return that info?

I sometimes want both total and various AB partials. I can presumably attach two
CoordinationAnalysisModifier
s, one withpartial=True
, one without. Could I instead reconstruct the total from a weighted sum of the partials? If so, what are the weights? Is it, as I suspect, x(A)^2 for AA and 2 x(A) x(B) for A != B (presumably once I figure out the correct formula I can evaluate it with whatever strategy works for question 1)?