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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. 3.5, p. 143
Section 3.5.4. Development of the dictionary and supporting software
a
Department of Chemistry, University of Glasgow, Glasgow G12 8QQ, Scotland, and bBrockhouse Institute for Materials Research, McMaster University, Hamilton, Ontario, Canada L8S 4M1 |
The first implementation of the dictionary appeared in a version of the XD program package (Koritsanszky et al., 2003![[link]](/graphics/greenarr.gif)
). Thus XD can read and write CIFs which include data items in the two categories described above (as well as, of course, items in the core CIF dictionary). It is envisaged that future developments to the rhoCIF dictionary will add features that are relevant to other widely used program packages. In the XD implementation, use was made of the CIFtbx library of Fortran functions for programming CIF applications (Hall & Bernstein, 1996).
References
Hall, S. R. & Bernstein, H. J. (1996). CIF applications. V. CIFtbx2: extended tool box for manipulating CIFs. J. Appl. Cryst. 29, 598–603.Google Scholar
Koritsanszky, T., Richter, T., Macchi, P., Volkov, A., Gatti, C., Howard, S., Mallinson, P. R., Farrugia, L., Su, Z. & Hansen, N. K. (2003). XD. Computer program package for multipole refinement and topological analysis of electron densities from diffraction data. http://xd.chem.buffalo.edu
. Google Scholar
