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. 75-76

Section 3.1.4. Choice of data model

B. McMahona*

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

3.1.4. Choice of data model

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The following sections of this chapter describe the technical considerations in defining data items within a dictionary. Fundamental to this is the data model on which the dictionary is based. The STAR File upon which CIF is based is a very versatile data format and can accommodate a variety of data models. However, the use within CIF of a single level of looping enforces a rather flat data structure and a typical CIF maps most easily onto a relational database model. This is implicit in DDL1, which assigns different attributes to data items depending on whether they appear in data loops or not. Generally speaking, one may consider a list header and its associated data values as the head and body of a table of data values. The list header (or equivalently the table head) identifies the data items ranged by column within the table. For the dictionary entries relating to the data names in the list header, the _category attribute collects together data items which may be looped together in the same table, and the _list_reference, _list_mandatory and _list_uniqueness attributes work together to indicate the data items that must be present and collectively have a unique value to identify a specific row in a table of values.

For example, the following example from the core CIF dictionary (Chapter 4.1[link] ) shows a table of bond distances. The dictionary definitions are given in Example[link]. [Scheme scheme2]

Example Core dictionary definitions for the atom-site labels and bond distances in a CIF table of molecular geometry.

[Scheme scheme1]

Within the dictionary, entries for all of _geom_bond_distance, _geom_bond_atom_site_label_1 and _geom_bond_atom_site_label_2 share the same _category attribute, namely `geom_bond'. (In the rest of this chapter, as elsewhere in the volume, we refer to categories by the upper-case form of their category attribute values; here, therefore, we are referring to the GEOM_BOND category.) The entry for _geom_bond_distance has a _list_reference value of '_geom_bond_atom_site_label_' indicating the data names that may be used to identify this particular table. The trailing underscore in this example indicates that all matching data names must be considered as components of a compound identifier; for this case the matching data names are '_geom_bond_atom_site_label_1' and '_geom_bond_atom_site_label_2'. The dictionary entry for _geom_bond_atom_site_label_ has a _list_mandatory value of yes, indicating that these data items must be present within the table. In this way, the attributes specify the unique key within a database table (in this case, the key has multiple components: the labels of both contributing atom sites).

However, the mapping onto a relational database is not exact. In some cases CIFs may present data from a single category across several tables, or the implied key may not have a unique value unless concatenated with other fields in the table row. For many applications this is only of academic interest; but in some subdisciplines it is important that the data model is constrained strictly to a relational one, and for those applications dictionaries built on the DDL2 formalism are more appropriate.

Of the dictionaries presented in this volume, the core, powder, modulated structures and electron density dictionaries use the DDL1 formalism and the symmetry, macromolecular and image dictionaries use the DDL2 formalism. The core dictionary uses DDL1 so that it can be used alongside other less rigorous dictionaries. The powder dictionary is one case of this, where the need to tabulate and merge extensive lists of raw or processed data is not well served by a relational model. Modulated structures are also best served by a data model that is not rigorously relational. The macromolecular dictionary uses DDL2 because many of the major database applications in macromolecular crystallography are relational in nature, but in consequence it contains a copy of the core data items re-expressed in DDL2 formalism. The image dictionary is in DDL2 because it was designed to operate closely alongside the macromolecular dictionary. The symmetry dictionary is an interesting case. It was constructed in DDL2 format as an exercise in supplying an extension dictionary immediately suitable for direct incorporation into other DDL2-based dictionaries and also suitable for transformation to the simpler DDL1 formalism as necessary to complement existing DDL1 dictionaries.

While the main difference between DDL1 and DDL2 lies in the rigour with which relational data structures are enforced, DDL2 also offers a larger set of attributes for specifying hierarchical relationships between data names and for typing data values, and in consequence a complete DDL2-based dictionary is richer (and correspondingly more complex to construct) than an equivalent DDL1 description.

There may be no obvious reason for selecting one formalism over the other when planning a new data dictionary, and prospective authors must give considerable thought to the merits of both formalisms. However, once the choice has been made, the structure of the dictionary and its component definitions is profoundly affected. The constructions of the two types of dictionary are discussed separately in Sections 3.1.5[link] and 3.1.6[link] below.

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