add linked *.structure_id key to ATOM_SITE_*#68
Open
rowlesmr wants to merge 42 commits into
Open
Conversation
jamesrhester
reviewed
Jul 8, 2026
jamesrhester
left a comment
jamesrhester
left a comment
Contributor
There was a problem hiding this comment.
Sorry I didn't think of this earlier. These _structure.id link definitions can be farmed out to templ_attr.cif as a generic import. If generic, the definition text could read perhaps "The structure to which this data name relates. If the data block defines a single value for _structure.id, or _structure.id is missing and the data block contains a single structure, this data name may be omitted."
I prefer the generic import approach as that reduces the amount of space taken up in the dictionary to something more in keeping with their significance.
Contributor
Author
|
I'll have a fiddle |
Contributor
Author
|
That file is a little wild-west: COMCIFS/Attribute_Templates#16 |
Contributor
Author
|
If you're happy with that, I'll swap out all the dictionaries. |
jamesrhester
reviewed
Jul 9, 2026
to link to <parent>.structure_id instead of _structure.id directly
This was referenced Jul 9, 2026
jamesrhester
approved these changes
Jul 10, 2026
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
2 participants
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
close #43, see also #41
ATOM_SITEgained an extra key inmulti_block_core. This PR adds a linked structure dataname to each category referencingATOM_SITE..
The previious PR got smushed somehow, and couldn't be trusted.