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On 07/06/11 22:58, Seth Harris wrote: > Thanks Paul, > > You think of everything, if only I always knew how to find it... > > I added this line to my key bindings: > > (add-key-binding "Goodbye weak waters" "z" (lambda () > (delete-checked-waters-baddies 0 300 0.8 2.0 3.8 0 0 1))) so that this works on the "active" molecule (i.e. the atom on which you are centred - or closest to - is the "active" molecule), rather than just the first one: (add-key-binding "Goodbye weak waters" "z" (lambda () (using-active-atom (delete-checked-waters-baddies aa-imol 300 0.8 2.0 3.8 0 0 1)))) > > which followed from your post with arguments of imol, b factor limit, > sigma level limit, min dist, max dist, part_occ_contact_flag, > zero_occ_flag, logical_and_or_flag > > So as advertised this seems to remove mostly the weak waters below 0.8 > sigma of the (current?) map. The current refinement map - yes. > And I was generous on the B factors and the distances since often I > find that a weak water near a good one can taint the good one by its > proximity, so best to remove the weak before checking the remaining > for distance. > > Which brings to mind is there a "check-checked-waters-baddies" that I > could key bind? > No such think. I'll add it for 0.7. Paul.