On Thu, Jul 12, 2012 at 8:45 AM, Petrus Zwart <phzwart at lbl.gov> wrote: > In general, I use a 'map_to_asu' whenever possible, this avoids some > problems you illustrate, but isn't elegant. +1 This is pretty essential for much of our code, assuming you're working with merged/symmetry-unique data. -Nat