[Cod-bugs] Possible COD errors

[Saulius Gražulis]

Dear Robert,

On 2018-04-12 13:26, Robert McMeeking - UKRI STFC wrote:
> I have been doing some investigation into problems encountered when
> processing COD CIF for the CrystalWorks system at Daresbury.
> 
> Some entries have some incorrect coordinates - most cases it is
> possible that decimal points have been lost. In one cases cell
> dimensions are missing. In other cases my symmetry operator parsing
> fails because more there is more than one symmetry operator per line
> line with the "_loop" format. I am not fully clear what the standard
> is for that!
> 
> Also there no coordinates present, but there is no "no coordinates"
> flag  in the MySQL database. I can send examples if that would be
> helpful.
> 
> I append some error examples.

Thank you very much for your bug report, we'll have how this can be fixed.

If you have an exhaustive error list in machine-readable form (something
like processing logs from your programs), this could be very helpful.

Cheers,
Saulius

-- 
Dr. Saulius Gražulis
Vilnius University Institute of Biotechnology, Saulėtekio al. 7
LT-10257 Vilnius, Lietuva (Lithuania)
fax: (+370-5)-2234367 / phone (office): (+370-5)-2234353
mobile: (+370-684)-49802, (+370-614)-36366