Tables for
Volume G
Definition and exchange of crystallographic data
Edited by S. R. Hall and B. McMahon

International Tables for Crystallography (2006). Vol. G, ch. 3.1, pp. 80-81

Section Category definitions

B. McMahona*

aInternational Union of Crystallography, 5 Abbey Square, Chester CH1 2HU, England
Correspondence e-mail: Category definitions

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In the DDL2 formalism, a category of data items may be mapped to a relational table. The dictionary entry for a category includes the name of the category (an identifying label which is referenced by the _item.category_id attribute of each component data item) and a list of the category groups of which it may be considered a member. The category key is explicitly specified – that is, the data item (or group of items) that uniquely identifies an individual row in a table of data of that category.

Where a category encompasses a set of data items that are not normally specified in a looped list, the category may nevertheless be taken to represent a degenerate table with a single row, and therefore there is still a category key. For degenerate categories the key value is often set equal to the name of the parent data block.

Example[link] shows a category of non-looped core data items. It may be compared with the DDL1 version in Example[link].

Example A category description in a DDL2 dictionary.

[Scheme scheme13]

For categories of looped items (those normally presented in a table of values) it is sometimes appropriate to have as the category key a data item that has the sole function of indexing unique table rows. However, it is also often the case that a composite key is formed from existing data items, and in these cases the category definition must loop the components of the key, as in Example[link] from the macromolecular dictionary definition of the GEOM_BOND category.

Example A DDL2 category with a composite key.

[Scheme scheme14]

It must be remembered that, in practice, data files may lack some of the items required to determine the category key formally. For example, in the data set given in the GEOM_BOND example here, it is possible that the _geom_bond.site_symmetry_ items may be absent because the listing is for a single connected molecule within an asymmetric unit. Robust parsing software must construct data keys by assigning NULL or other suitable default values to the missing key components.

Careful inspection of corresponding definitions in the DDL1 and DDL2 versions of core data items will demonstrate that the explicit category key specification in DDL2 dictionaries may be deduced within DDL1 dictionaries from the appropriate _list_reference, _list_mandatory and _list_uniqueness attributes of data-item definitions within a category (see also Section[link] ).

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