International
Tables for Crystallography Volume G Definition and exchange of crystallographic data Edited by S. R. Hall and B. McMahon © International Union of Crystallography 2006 |
International Tables for Crystallography (2006). Vol. G. ch. 5.3, pp. 509-510
Section 5.3.5.1.3. The request list
a
International Union of Crystallography, 5 Abbey Square, Chester CH1 2HU, England |
Fig. 5.3.5.1 is an example request list, intended to highlight some of the special features of the way the program operates. Fig. 5.3.5.2
shows an example CIF against which this request list will be tested; Fig. 5.3.5.3
shows the output. Both figures have been modified slightly to fit on the printed page; they are derived from the sample files distributed with the program.
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Result of running QUASAR with the example request list of Fig. 5.3.5.1 |
The request list begins with directives specifying the input and output file names (qtest.cif and qtest.out, respectively). The file may contain comments prefaced by a hash character #; this is a useful feature for annotating a request list. Another use for such comments is seen in the standard request list distributed to authors for papers published in Acta Crystallographica. Here, data names that are not normally published are hidden within the request list as comments and may be activated if they occur in a publ_manuscript_incl_extra_item loop within a CIF (see Section 5.7.2.3
).
The request list must specify the data block from which the requested data are to be extracted. Multiple data blocks may be requested in the same file. An entry ` data_' operates as a wild card and indicates that requests should be served from the next data block encountered. In the example above, the first group of requests will be met from the first data block in the CIF; the second set from the data block named `P6122' (if present).