Hi Petr,
Thanks for noting this - yes it has existed for a while, sad to say.
(I was using the standard space group name to convert between clipper
symmetry and mmdb symmetry - that was a mistake - I should have been
using the Extended Hermann–Mauguin symbols).
Fixed in r4489.
Paul.
On 19/11/12 14:17, Petr Leiman wrote:
Dear George,
Thank you very much for your continuing development of the shelx suite. A lot of users
(yours truly included) are happy to continue using .res files in coot. It's just the
"stupid" R32/H32 spacegroup that causes coot to misbehave a little. And I am
simply very surprised of why this bug has survived so many revisions of coot.
Thank you,
Petr
On Nov 19, 2012, at 2:33 PM, George Sheldrick wrote:
shelxl-2012 does include the space group in a way that Coot understands when it
writes a .pdb file. This version is in the final beta-testing stage with a lot
of new features (mainly for small molecules) and no known bugs, so I hope to
release it soon. If anyone would like to try it now please send me an email.
George
On 11/19/2012 02:13 PM, Petr Leiman wrote:
Dear Developers of Coot,
I believe that coot has never been able to display the crystallographic
symmetry of a R32:H shelxl .res file. As a result, water picking does not work
properly for such a file. Everything else seems to work fine. This is not a
huge problem, but it would be nice to be able to see symmetry atoms without
loading the corresponding shelxl .pdb (which accidentally lacks the space group
information anyway, so it has to be edited prior to loading). Again, not a big
problem but I believe it is an easy fix in the code, so hopefully this will be
done at some point in the future.
