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Re: Ambiguity in atom_site.disorder_group value -1
- To: Distribution list of the IUCr COMCIFS Core Dictionary Maintenance Group<coredmg@iucr.org>
- Subject: Re: Ambiguity in atom_site.disorder_group value -1
- From: Robert Hanson via coreDMG <coredmg@iucr.org>
- Date: Mon, 31 Oct 2022 12:53:41 -0500
- Cc: Robert Hanson <hansonr@stolaf.edu>
- In-Reply-To: <CH2PR04MB6950C282D5D4CA0ABA4005C8E0379@CH2PR04MB6950.namprd04.prod.outlook.com>
- References: <CAF_YUvVJnqehHZLR6pML=UA-n1j4oAmABciUhB4Ek9R+G+G7QA@mail.gmail.com><CH2PR04MB6950EEBF6DFE85F62D0B644EE0299@CH2PR04MB6950.namprd04.prod.outlook.com><CAF_YUvVrXQRqgGso-9=6dz+i=X_F_Q5vQTyEFw5WBVhOLMyzWw@mail.gmail.com><CH2PR04MB695048D4F065E88F6993FB2DE0289@CH2PR04MB6950.namprd04.prod.outlook.com><CAF_YUvVntsTd7Vo0ejsoyj4JpFkLL8Jx6mtFY93KmMREDm5XbA@mail.gmail.com><CH2PR04MB6950BAA282D7BFB2CC4426E1E0289@CH2PR04MB6950.namprd04.prod.outlook.com><CAF_YUvXRRgRW74LWAUWGLd28gHuAo7QSMQbd6jH9XDCQ2zGDQw@mail.gmail.com><74bb0ceb-c850-059d-1d73-b3f7f4732b7f@iucr.org><CH2PR04MB6950C282D5D4CA0ABA4005C8E0379@CH2PR04MB6950.namprd04.prod.outlook.com>
Thank you, John. That was very interesting to me. So, perhaps, what I am thinking in terms of describing "local disorder groups" -- the pairing -- would be akin to the ability in a CIF file to describe bonding patterns, which (I think) are modeling aspects -- interpretation-based, not refinement-based. Does that sound right?
Jmol can certainly show any subgroup of these groupings, but it would be great if the depositor could indicate their interpretation as well and so show that as a default or by some sort of selection.
Bob
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