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. >> >> Thank you, >> >> Petr >> >> -------------------- >> Petr Leiman >> EPFL >> BSP-415 >> CH-1015 Lausanne >> Switzerland >> > > > -- > Prof. George M. Sheldrick FRS > Dept. Structural Chemistry, > University of Goettingen, > Tammannstr. 4, > D37077 Goettingen, Germany > Tel. +49-551-39-3021 or -3068 > Fax. +49-551-39-22582
