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Added _enumeration.range and *_default values to _restr_distance_min.F#26

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nautolycus merged 3 commits intoCOMCIFS:mainfrom
nautolycus:f_enum
Jan 29, 2026
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Added _enumeration.range and *_default values to _restr_distance_min.F#26
nautolycus merged 3 commits intoCOMCIFS:mainfrom
nautolycus:f_enum

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@vaitkus
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vaitkus commented Jan 27, 2026

Looks good overall, but I think COMCIFS has taken a slightly stricter view towards default values in DDLm dictionaries. Specifically, default values should not be included unless:

If this group has no objections to the above proposal, I further suggest we adopt a general principle that default values can be provided in the dictionaries if an error can be detected by derivation from values that are known to be present. In this case, as the GEOM categories explicitly refer to the contents of both ATOM_SITE and SPACE_GROUP(_SYMOP), the values from which the bonds and angles are calculated should be present.

Source: https://www.iucr.org/__data/iucr/lists/coredmg/msg00461.html

Does this default value fit within these suggestions? Happy to merge anyway, just noting this.

@vaitkus vaitkus linked an issue Jan 28, 2026 that may be closed by this pull request
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Does this default value fit within these suggestions? Happy to merge anyway, just noting this.

On reflection, the B and F parameters cause the overall equation to behave differently if they have a value of 0. I will remove _enumeration.default for now, bringing it back in line with the DDL1 version, but will review this when I have studied the anti-bumping equation in more detail.

@nautolycus nautolycus merged commit 994bb31 into COMCIFS:main Jan 29, 2026
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_restr_distance_min.F is potentially missing an enumeration range

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