Hello Devs, happy new year.
Anwar
and I are looking at the Espresso code and trying to set up a means to carry out various pairwise particle comparisons efficiently, for
purposes of finding reaction coordinates. So far we have been happily adding functions to statistics_cluster.c with the intention of eventually submitting anything which turns out to be useful back up.
The obvious tool
for these pairwise comparisons is a verlet list, and we have been happy enough using one for serial calculations, but the code hooks to
build one don't seem to be present at the moment for every type of
parallel calculation (DOMDEC, LAYERED, NSQUARE).
We have
found, though, that DOMDEC seems to have something already, and that for LAYERED
and NSQUARE the functions layered_calc_ia() and nsq_calc_ia() do nearly
the same job, so our thinking is that it should be simple enough to add