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Building on Brian's examples 4 and 6, assume we have the following tools: ⋅  'ManifestMaker': A tool that could examine the individual files in a Zenodo deposit, to produce an overall 'manifest'. This manifest could be as simple as an imgCIF file where the individual images are replaced by...

Agreed. The integer value is the useful one. Also, as far as I can tell the mmCIF/PDBX dictionary has no equivalent. Now, how do we describe natural abundance? We would seriously complicate the description if we were to have separate types for every isotope in the sample, and then have to describe a...

This thread is for discussion of the ATOM TYPE category. We need a way to handle different isotopes, which have wildly different scattering lengths for neutrons. I propose simply adding _atom_type_atomic_weight to this category in order to allow description of different isotopes. I note that X-ray l...

This thread is for discussing updates to the ATOM_SITES category.

On first inspection, the most likely candidate for updating is lengthening the list of solution methods (_atom_sites_solution_*) to account for any recent developments. Anything else?

I agree with the need to keep the definitions usable. I suggest that we start by writing to the program authors requesting a description of the respective datanames. The 'squeeze' datanames might be better developed within this group, and run past the program authors for their comments.

DDL1 version DDLm version A cursory look through the DDL1 category suggests that the _atom_site_constraints and _atom_site_restraints tags have been superseded by the constraints and restraints dictionary and should thus be marked as deprecated. I can see no items that need additional enumerated va...

This forum is intended for discussion and review of the Core CIF dictionaries, including the new DDLm dictionaries. Please endeavour to make the first words in the subject line of your message the CIF category or dataname that you are discussing. Proposed updates to the dictionaries will be availabl...

I have no objection to allowing whitespace only between colon and datavalue. As you note here and elsewhere, it is easy to relax this constraint in the future if necessary.

I agree with John's proposal to allow whitespace around the full colon in tables. As the key is a delimited string, detecting the end of the key is not dependent on an immediately following full colon, and likewise, there is no ambiguity introduced by allowing whitespace after the full colon. I woul...

I have no objection to any of these proposals. I think the general rule of thumb would be not to change CIF1 behaviour without good reason, and to be flexible if it does not complicate the parser.