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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