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.
