>
> Recently, someone (I'm sorry, I can't recall who, and I couldn't find
> the post in question) posted a extremely useful scheme script
> to refine
> residues in a sphere centered around the active residue.
That was Paul. (Who else? ;-) )
> I was wondering if
> anyone knows of a way to alter the script (reproduced below)
> from a key
> binding to a scheme function, such that it can then be called with
> 'stepped-refine-protein-with-refine-func'?
If no one got back to you on this one in the meantime, you might try something
like the following quick-and-dirty approach:
---
(define (stepped-sphere-refine imol)
(let ((imol-map (imol-refinement-map)))
(if (not (valid-map-molecule? imol-map))
(info-dialog "Oops, must set map to refine to")
(let ((current-steps/frame (dragged-refinement-steps-per-frame))
(refine-func
(lambda (chain-id res-no)
(set-go-to-atom-chain-residue-atom-name chain-id res-no "CA")
(let ((active-atom (active-residue)))
(if (not (list? active-atom))
(format #t "No active atom~%")
(let* ((centred-residue (list-head (cdr active-atom) 3))
(other-residues (residues-near-residue imol
centred-residue 4))
(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)
(accept-regularizement)
(rotate-y-scene 30 0.6)))))))
(set-dragged-refinement-steps-per-frame 100)
(stepped-refine-protein-with-refine-func imol refine-func 1)
(set-dragged-refinement-steps-per-frame current-steps/frame)))))
---
JED
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