Thomas,
Thanks for clue. The mapping was broken for all proteins in the R 3
2 space group. I've fixed it and pushed the update to the
open-source. If anyone finds more bugs along this line, please let me
know.
Cheers,
-- Jason
On Sat, Apr 17, 2010 at 5:42 AM, Thomas Holder
spel...@users.sourceforge.net wrote:
Hi Jason,
about the bug with 2bop, it's just the spacegroup which is mapped wrong I
think. If the PDB file is assigned correct, then 'R 3 2' should map to the
matrices which are stored for 'R 3 2 :R' within pymol (xray.py).
Hack to get correct result:
fetch 2bop
sym = cmd.get_symmetry('2bop')
sym[-1] = 'R 3 2 :R'
cmd.set_symmetry('2bop', *sym)
symexp mates, 2bop, 2bop, 6.0
Cheers,
Thomas
Jason Vertrees wrote, On 04/16/10 05:39:
PyMOLers,
A bug was brought to my attention to day in the symmetry expansion
command (try it on 2bop). If you have issues with the symexp command
in your work, please check out the hastily-written and really-slow,
but correct (for my test cases), manual symmetry expansion script:
http://pymolwiki.org/index.php/ManualSymExp.
I am working on a fix.
Last, PyMOLers wrote three other cool scripts and deposited them on
the wiki this week--check those out, too.
Cheers,
-- Jason
--
Jason Vertrees, PhD
PyMOL Product Manager
Schrodinger, LLC
(e) jason.vertr...@schrodinger.com
(o) +1 (603) 374-7120
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