Ambiguity in atom_site.disorder_group value -1

[Brian McMahon]

John: Thank you for such a detailed and informative analysis. I
certainly feel that I have a better understanding of this topic now.

Bob: So I think the current iteration of Jmol handles the situation
well. It properly renders the ensemble of disordered configurations,
and allows an author to select any subset that he/she wishes to display.
(But would it be possible for the context menu to allow simultaneous
selection of more than one configuration? It's doable through Jmol's
excellent scripting language, but I found it a bit laborious to create
my various example representations.)

By analogy with the way CIF allows for particular geometry features
to be displayed in publications (_geom_bond_publ_flag etc.), I think
there could be a data item ..._display_flag (with values "y", "n")
that indicates which of the available configurations have been selected
for display.

 > Thanks for the discussion. Thanks for suggesting this list, Brian.

The credit for that goes to James:)

But it would be interesting to hear from other list members about
whether they would value the ability to record and exchange this
information amongst other visualization programs (Mercury? Olex2?).
I think we have demonstrated the potential usefulness of this,
but, to echo John's concern over "could"/"should", will the likely
take-up justify the effort?

There's also a cif-developers list (cif-developers at iucr.org,
http://mailman.iucr.org/cgi-bin/mailman/listinfo/cif-developers)
which could be polled for expressions of interest, though the
membership has a large overlap with this one. As James mentions
elsewhere, the current discussion is archived at
https://www.iucr.org/__data/iucr/lists/coredmg/msg00441.html
so can just be pointed to when discussing elsewhere.


Brian

On 31/10/2022 22:19, Robert Hanson via coreDMG wrote:
> Understood. I will still claim it as a feature request, perhaps not 
> fully thought out on my part (as for example, adding the translations to 
> the symmetry operations, as for bonding. It arose because as far as I 
> know there is no way to describe this for symmetry-equivalent disorder 
> groups the way John points out is readily available for "standard" 
> non-symmetry-related disorder. Just seems to me to be an omission.
> 
> I won't belabor this. If there is an official way to suggest a 
> feature/consideration for the next update of CIF, please let me know.
> 
> Thanks for the discussion. Thanks for suggesting this list, Brian.
> 
> Bob