Discussion List Archives

[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Electron density and new image CIF dictionaries

  • Subject: Electron density and new image CIF dictionaries
  • From: Brian McMahon <bm@xxxxxxxx>
  • Date: Fri, 5 Sep 2003 15:05:15 +0100 (BST)
Dear colleagues

The electron density CIF dictionary (rhoCIF) version 1.0 has been posted.
The rhoCIF project has been directed since 2000 by Paul Mallinson of
the University of Glasgow under the aegis of the Commission on Charge, Spin
and Momentum Densities, following earlier work by Mark Spackman. The
current version of the dictionary presents data names used in the
atom-centred multipole expansion model of Stewart [(1973), J. Chem. Phys.
58, 1668] and Hansen & Coppens [(1978), Acta Cryst. A34, 909-921].
The dictionary is suitable for recording the results of experimental
measurements and for representing a theoretical electron density fitted
with an appropriate model.

Further information is on the rhoCIF home page:
    http://www.iucr.org/iucr-top/cif/rho/index.html

The canonical version of the dictionary is available from
    ftp://ftp.iucr.org/pub/cif_rho_1.0.dic

==

The image CIF dictionary (imgCIF) version 1.3.1 has been posted.

The imgCIF dictionary project is directed by Herbert Bernstein following a
proposal by Andrew Hammersley and an early implementation by John
Westbrook. The dictionary provides data names and attributes of data items
used in pure ASCII imgCIF and isomorphous crystallographic binary files
(CBF). The CBF/imgCIF dictionary is an extension to the macromolecular CIF
(mmCIF) dictionary, whose primary purpose is to extend the mmCIF
dictionary to cover the needs of collection of synchrotron data images for
structural biology. Synchrotron data is also of importance in
small-molecule data collection, and the representation of binary image
data is also of importance in publication of journal articles, creation of
web pages, production of movies, etc.

Further information is on the imgCIF page of the IUCr web site:
    http://www.iucr.org/iucr-top/cif/imgcif/index.html

The canonical version of the dictionary is available from
    ftp://ftp.iucr.org/pub/cif_img_1.3.1.dic

These dictionaries were approved by COMCIFS on 15 and 19 August 2003
respectively.

Brian McMahon
Coordinating Secretary, COMCIFS
_______________________________________________________________________________
Brian McMahon                                             tel: +44 1244 342878
Research and Development Officer                          fax: +44 1244 314888
International Union of Crystallography                  e-mail:  bm@iucr.ac.uk
5 Abbey Square, Chester CH1 2HU, England                         bm@iucr.org


Reply to: [list | sender only]
International Union of Crystallography

Scientific Union Member of the International Council for Science (admitted 1947). Member of CODATA, the ICSU Committee on Data. Member of ICSTI, the International Council for Scientific and Technical Information. Partner with UNESCO, the United Nations Educational, Scientific and Cultural Organization in the International Year of Crystallography 2014.

ICSU Scientific Freedom Policy

The IUCr observes the basic policy of non-discrimination and affirms the right and freedom of scientists to associate in international scientific activity without regard to such factors as ethnic origin, religion, citizenship, language, political stance, gender, sex or age, in accordance with the Statutes of the International Council for Science.