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Re: enumeration values

Dear John,

Thank you for your reply.

At this (late) point, I am compelled to ask what problem you actually want solved.  If it is simply to process existing CIFs without validation errors / warnings, then I have already made two suggestions.  Of those, easiest is probably to add the flag combinations to your local copy of the Core dictionary.  If the problem is to ensure that CIFs you distribute are valid with respect to the official dictionaries, then the only currently available option is to translate your CIFs to replace the deprecated name with the replacement trio.  If the problem is philosophical dissatisfaction with the facts that the dictionary is internally inconsistent and that there are therefore many formally invalid CIFs in circulation, then your only option is to ask COMCIFS for changes such as you have described, or for additions to the enumeration of allowed values for _atom_site_refinement_flags (such as I have described).  Because you raised the issue on this list, I inferred that your problem was one of the first two.  If it is in fact the third, then you will need to address it to COMCIFS to have any hope of resolution.

I am primarily trying to solve the first two of the problems you describe, however, there is also an element of the third.  It does seem to force a limitation on people who wish to define their own new items using similar concatenation of values, that they either have to explicitly specify all possible combinations in the dictionary, or risk validation software flagging it as an error.  It is of course possible to write exceptions for individual cases, in one of the manners described, but it would be much more satisfactory from a programming point of view to find a more generic solution. However, I understand if COMCIFS do not feel it is necessary to implement such changes.

Thanks,

Richard
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