Section 5.3.5.3.1.1. Non-looped data

For portions of the CIF that are not contained in looped lists, the transformations are trivial. A (data name, data value) pair is transformed to a macro and its argument. The macro name is determined from an external `map' file which the program reads at run time; this file associates CIF data names and the corresponding macros through a simple lookup table.

A CIF data value is in most cases passed as the argument to the corresponding macro with few modifications. If the data value is a character string beginning with an integer, full point, hyphen or plus character, it is assumed to be of type `numb'. A space is introduced ahead of an embedded open parenthesis (to separate a standard uncertainty from its parent value). A leading zero is printed before any bare decimal point. An embedded E is taken to indicate exponential notation and the format of the number is accordingly modified.

If the input data value is of type `char' (i.e. is a single token beginning with characters other than those recognized as the leading characters for numerical data; or contains multiple tokens delimited by quote marks or semicolons), the program will search the map file for key values exactly matching each token, and if found will substitute the token by its replacement word or text. If no replacement is specified in the map file, the token is passed unchanged to the standard output channel. This facility was found to be useful in making global substitutions of individual words during file processing, but must be used with care since the substitutions are unconditional, without any reference to context.

Some small examples of typical non-looped data items are shown in Fig. 5.3.5.4 and the corresponding ciftex translation based on a map file used for typesetting Acta Crystallographica Section C is shown in Fig. 5.3.5.5.

Figure 5.3.5.4 | top | pdf | Sample CIF data input to ciftex.

Figure 5.3.5.5 | top | pdf | Output from ciftex run on the data of Fig. 5.3.5.4.

Note the transformations of the numerical arguments and the translation of `sulphate' to `sulfate'.