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COMCIFS / cif_core

The IUCr CIF core dictionary
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Update dREL evaluation method of the ATOM_TYPE category #451

Closed vaitkus closed 11 months ago

vaitkus commented 11 months ago

The values of _atom_site.type_symbol should be used first when determining the values of _atom_type.symbol since the assigned types might differ from those derived from atom labels. Since the dREL method for _atom_site.type_symbol data item also derives the values from the values of _atom_site.label, the updated dREL will still yield the same result in cases when the values of _atom_site.type_symbol are not explicitly defined.

vaitkus commented 11 months ago

Also, I just realised that there might be a need to redesignate the entire method from 'Evaluation' to 'Definition' as the type symbol derived from the atom label is not required to be exact (see issue #452). This would apply to both the updated code and the old variant.

jamesrhester commented 11 months ago

I don't think this method needs to change to Definition, but the ATOM_SITE method should.