Categorised concepts according to the cif label

[jesper-friis]

Added subclasses below Crystallographical for categorisation of crystallographic concepts according to the cif label

• AtomSiteCategory --> _atom_site_[]
• AtomSitesCategory --> _atom_sites_[]
• AtomTypeCategory --> _atom_type_[]
• CellCategory --> _cell_[]
• SpaceGroupCategory --> _space_group_[]

What about the important concepts that does not (currently) have a corresponding cif label, like UnitCell, SpaceGroup, CrystalStructure, Species?

[jamesrhester]

This may or may not be relevant: a Cif 'Category' is either a relational table or a collection of single values that would be tabulated together when combining multiple data blocks (like unit cell parameters). It is not necessarily a conceptual category. In the CIF view there would only need to be one level of subclass below "Crystallographical" because the tables in a relational database are all at the same level. Of course emmo can arrange these categories into further levels of subclasses but then the question is what the class-subclass relationship means.
This pull request seems fine from that point of view as I assume it is simply adding everything at a single level.

[jesper-friis]

Thank you for this clarification. I think it is very relevant. Then I think it might make more sense to formalise these CIF categories as containers whos parts (or more specific spatial direct parts) are the CIF entries belonging to the category.

Today we discussed to the possibility to create an IUCr (or CIF) branch under Crystallographical that aheads strictly to the CIF core dictionary. If needed, we could parallel to it add concepts following other standards or with no direct correspondence in CIF. Interoperability can be enabled by creating links between these.

[jamesrhester]

Thank you for this clarification. I think it is very relevant. Then I think it might make more sense to formalise these CIF categories as containers whos parts (or more specific spatial direct parts) are the CIF entries belonging to the category.

Today we discussed to the possibility to create an IUCr (or CIF) branch under Crystallographical that aheads strictly to the CIF core dictionary. If needed, we could parallel to it add concepts following other standards or with no direct correspondence in CIF. Interoperability can be enabled by creating links between these.

This sounds like a reasonable plan. It should also be possible to automate the process, particularly if the new DDLm versions of CIF dictionaries are used. After this "import", the richer emmo ontological language can be used to "overlay" the concepts that are missing from the emmo point of view. Looking way ahead, if those new concepts are later picked up by the IUCr and placed in some CIF dictionary, they might appear as extra categories (tables) and/or columns in the CIF branch - I assume that emmo/owl have an easy way to handle this sort of future duplication.

[CasperWA]

Closing due to it being obsolete and redone by #17.