Re: [cctbxbb] Troublesome Hall Symbols in CIF

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 : [email protected] Fax : 510-486-5909 Web : CCI.LBL.gov On Mon, Mar 21, 2016 at 10:39 AM, Nicholas Sauter 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 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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