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.