[cctbxbb] Troublesome Hall Symbols in CIF

[Nigel Moriarty]

Luc

I think we'll be OK with that also. Maybe we can reverse your change when
CheckCIF is corrected.

Cheers

Nigel

---
Nigel W. Moriarty
Building 33R0349, Physical Biosciences Division
Lawrence Berkeley National Laboratory
Berkeley, CA 94720-8235
Phone : 510-486-5709     Email : NWMoriarty at LBL.gov
Fax   : 510-486-5909       Web  : CCI.LBL.gov

On Mon, Mar 21, 2016 at 10:39 AM, Nicholas Sauter <nksauter at lbl.gov> wrote:

> 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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>
>
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