New data name _exptl_absorpt.special_details

[john.westbrook@rcsb.org]

I agree with Herbert.  Don't see a problem with this.  Regards, John

On 8/3/21 6:21 AM, Herbert J. Bernstein via coreDMG wrote:
> Harmless to add it, a problem if you don't.  Sounds like a good idea to add it.
> 
> On Mon, Aug 2, 2021 at 11:02 PM James H via coreDMG <coredmg at iucr.org <mailto:coredmg at iucr.org>> wrote:
> 
>     Dear Core DMG,
> 
>     Antanas Vaitkus has discovered that _exptl_absorpt_special_details has never been defined in an official dictionary although it
>     appears over 1000 times in the Crystallographic Open Database. There is an obvious use case, as shown in a "SHELX for neutrons"
>     tutorial that contains an example using this tag to record how absorption values for neutrons are calculated. Antanas'
>     description of the issue can be read at https://github.com/COMCIFS/cif_core/issues/234
>     <https://github.com/COMCIFS/cif_core/issues/234> , and the slide show with example of use of this tag is at
>     https://chemistry.harvard.edu/files/chemistry/files/tutorial_using_shelx_for_neutrons.pdf
>     <https://chemistry.harvard.edu/files/chemistry/files/tutorial_using_shelx_for_neutrons.pdf>
> 
>     Note that the dictionary already defines a tag _exptl_absorpt_process_details, which is defined as
> 
>          Description of the absorption correction process applied to the
>          measured intensities. A literature reference should be supplied
>          for psi-scan or multi-scan techniques.
> 
>     As Antanas notes, many of those 1000 files include values both for this data name as well as _exptl_absorpt_special_details,
>     meaning that this is not a coding mistake.
> 
>     Please comment on whether or not you agree with this data name being added to the core dictionary. I believe the definition is
>     self-evident, along the lines of "Information not covered by other data names in the exptl_absorpt category, for example,
>     details of the calculation of the absorption correction factor mu". Please note that silence means that you consent to the data
>     name being added!
> 
>     Of course, we would rather not be playing catch-up with definitions, as we are in this case, so I would encourage any of you who
>     see a deficit in our suite of definitions to take the lead in discussing adding them to the dictionaries. I'd also note that
>     commandeering a data name in the core CIF namespace in this way is undesirable, as it could lead to complete breakdown in our
>     processes (such as they are) and lack of clarity on the meaning of data names in a given CIF file. Fortunately this seems to be
>     an isolated case.
> 
>     thanks,
>     James.
>     -- 
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-- 
John Westbrook
RCSB, Protein Data Bank
Rutgers, The State University of New Jersey
Institute for Quantitative Biomedicine at Rutgers
174 Frelinghuysen Rd
Piscataway, NJ 08854-8087
e-mail: john.westbrook at rcsb.org
Ph: (848) 445-4290 Fax: (732) 445-4320