-------- Original Message --------
Subject: Re: Check Waters _Below_ Some B-factor
Date: Mon, 21 Nov 2011 16:49:02 +0000
From: Paul Emsley <[email protected]>
To: [email protected] <[email protected]>
On 18/11/11 17:02, Jacob Keller wrote:
Dear Coot list,
is there a way in Coot to check for waters that are below a given
b-factor cutoff, aka potential different ions?
(define (waters-below imol bf-lim)
(for-each
(lambda (chain-id)
(let ((n-residues (chain-n-residues chain-id imol)))
(for-each
(lambda (serial-number)
(let ((res-name (resname-from-serial-number imol chain-id
serial-number))
(res-no (seqnum-from-serial-number imol chain-id serial-number))
(ins-code (insertion-code-from-serial-number imol chain-id
serial-number)))
(if (string=? res-name "HOH")
(let ((atoms (residue-info imol chain-id res-no ins-code)))
(for-each
(lambda (atom)
(let ((bf (list-ref (list-ref atom 1) 1)))
(if (< bf bf-lim)
(format #t "~s ~s ~s ~6,2f ~%" chain-id res-no ins-code
bf))))
atoms)))))
(range n-residues))))
(chain-ids imol)))
But... now that I've written that, I'll bet you want some sort of GUI
thing...
