Re: [IMP-dev] Interaction graph routine
> And now I have another one: When creating a PairScore, the help recommends > to return all the particles that could be read if the particle in the > argument is scored. The argument is only one particle, and obviously in a > pair score 2 particles are read when scoring. The examples of creating a > PairScore return only the particle too. Why? > The short answer is that it is easier and faster to figure out what are all the possible particles that can be passed as part of pairs to a pair score than all the pairs that can be passed. Take when the pairs are generated from close pairs. The n input particles are known, a priori. To get inputs over all pairs, one would have to generate and pass all n^2 pairs to the pair score. That would be slow and you would then have a list of length n^2 with only n unique items, which would have to be further processed. I could not think of a case where it was that bad to just inspect particles on at a time for getting inputs. That said, you can certainly construct cases where more input particles will be returned when you pass the particles one at a time than if you were to pass all the pairs. And passing a full list of particles, rather than calling the function repeatedly may be noticeably more efficient.
participants (1)
-
Daniel Russel