Paul Emsley wrote:
Cedric Bauvois wrote:
Dear all,
While doing a "real space refinement", is there a way to include all
atoms
or residues located at (by example) 3 Angstroem of the "target" residue?
No you can't - not yet at least.
(At the risk of stealing future thunder) however, watch this space.
This feature is available now as of rev 1770 or so. It is, if I may be
so bold, a "Good Thing".
Here's how I attach a key binding to activate the function:
(add-key-binding "Refine residues in a sphere" "R"
(lambda ()
(let ((active-atom (active-residue)))
(if (not (list? active-atom))
(format #t "No active atom~%")
(let* ((centred-residue (list-head (cdr active-atom) 3))
(imol (car active-atom))
(other-residues (residues-near-residue imol
centred-residue 3))
(all-residues (if (list? other-residues)
(cons centred-residue other-residues)
(list centred-residue))))
(format #t "imol: ~s residues: ~s~%" imol all-residues)
(refine-residues imol all-residues))))))
Paul.
