feat: allow setting the label_entity_id from the AtomArray, if annotated

[Croydon-Brixton]

The label_entity_id is a standard category in cif files that relates the asym_id to the entity_id in entity_poly.

Currently, when writing out an AtomArray as cif file, entity_id's are always determined anew, giving new chains new entity id's even when they are actually the same entity (try e.g. 5ocm). This tiny PR allows to pass on the label_entity_id to writing out the structure. This category can already be loaded in AtomArrays via the extra_fields keyword argument.

[codspeed-hq]

CodSpeed Performance Report

Merging #732 will not alter performance

_{Comparing Croydon-Brixton:feat/allow_setting_entity_id (68e593a) with main (e76eb24)}

Summary

✅ 47 untouched benchmarks

[padix-key]

Hi, thanks for the PR. This seems like a sensible change to me, at least for now. In the future I would prefer to elevate entity_id to an optional annotation array (e.g. like charge or b_factor).

I assume this is ready to be merged?

[Croydon-Brixton]

I agree, adding entity_id as optional annotation would be great!

And yes, ready to be merged 👍

[padix-key]

Let's wait until tomorrow to see if anyone has an objection 👍

[Croydon-Brixton]

That sounds good to me!