[cctbxbb] Troublesome Hall Symbols in CIF

[Nicholas Sauter]

Luc,

No trouble from the LABELIT or DIALS-West perspective.

Nick

Nicholas K. Sauter, Ph. D.
Computer Staff Scientist, Molecular Biophysics and Integrated Bioimaging
Division
Lawrence Berkeley National Laboratory
1 Cyclotron Rd., Bldg. 33R0345
Berkeley, CA 94720
(510) 486-5713

On Mon, Mar 21, 2016 at 9:27 AM, Luc Bourhis <luc_j_bourhis at mac.com> wrote:

> Hi,
>
> Consider the following two Hall symbols:
>
> (1)  -C 2y (x,y,-x+z)
> (2)  -I 2y
>
> They represent the same setting of the same spacegroup, so in a perfect
> world the fact that the sgtbx comes with (1) from some list of operators
> should not matter. Unfortunately, (1) is rejected by CheckCIF right now.
> Reminder: every single small molecule publication in Acta Cryst. must pass
> CheckCIF. On the contrary, CheckCIF accepts (2).
>
> Yes, I know, this is a bug in CheckCIF. But the IUCR is very slow at
> fixing bug in that kerberos of a program and we do therefore put our Olex2
> users in trouble when they use the smtbx to refine their structure, as
> opposed to ShelXL, which does output (2). Besides, (2) is clearly more
> pleasing to the human mind than (1). Thus I reckon there is definitively a
> case to make a change in the cctbx here. The question is at which level?
>
> I don’t think we want to touch the sgtbx. I am of the opinion of patching
> iotbx.cif. Would that cause any trouble in Phenix and consort? Any remark
> or suggestion?
>
> Best wishes,
>
> Luc
>
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