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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, p. 519
Section 5.3.7.1.2.7. zincSubset
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International Union of Crystallography, 5 Abbey Square, Chester CH1 2HU, England |
zincSubset is another C-shell script which is very short but very useful. It allows a user to generate a custom subset of any ZINC-format file (or CIF) simply by listing the desired data blocks and data names. The script has two file arguments, the first of which specifies a file with regular expressions that specify what is to be included in the subset, and the second of which is the ZINC-format file itself (or standard input). It allows two options: `-c' to remove comments and `-v' to invert the sense of the search.
It converts the CIF into a ZINC-format file, uses the Unix grep program to search through the ZINC-format file for patterns that appear in the regular-expression file and pretty prints the result. For example, the command
zincSubset defs cif_core.dic 〉 cifdic.defs
will produce a subset of the core CIF dictionary that contains only the names and definitions when the file named `defs' contains two lines with the TAB-surrounded word ` _name' and the TAB-surrounded word ` _definition'.
All the tools listed in this section operate by design in concert with each other, providing the opportunity for generating increasingly complex tools. For example, to generate the Fortran namelist input file with only certain data items, a pipeline of zincSubset and zincNl will suffice. As more tools are developed, the range of applications will increase many-fold.
