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Re: Survey of available CIF software and request for wish list

  • To: Multiple recipients of list <comcifs-l@iucr.org>
  • Subject: Re: Survey of available CIF software and request for wish list
  • From: "Brian H. Toby" <Brian.Toby@nist.gov>
  • Date: Thu, 21 Sep 2000 22:15:38 +0100 (BST)
Dear Brian et al.,

   I think the suggestion you made for a powder pattern viewer is
actually a very important item. Viewing the agreement between the
observed and computed patterns is in my opinion the only way to judge
the quality of a Rietveld structure. The typical figure that is
submitted (when they are submitted) as part of a journal article is too
small to be useful. If such a tool existed and a subsquent requirement
for submission of observed & computed patterns for publication in IUCr
journals would both improve the quality of the refereeing process and
help promote the use of pdCIF.

   I view CIFs from a different direction than the rest of the universe,
perhaps. I see a CIF as snapshot documenting the data and progress in
analysis of a sample. What I find lacking are editing tools that allow
integration of information from different sources. For example, one
might want to integrate CIFs containing 1) raw data 2) sample
characterization and 3) refinement results into a single file.

   With regard to implementing image files, I think more thought should
be given to use of inter-file pointers. Lots of image file formats
exist. Why reinvent the wheel?

   Finally, on my wish list are people who will actively work with
instrumentation & software vendors, as well help the rest of us
volunteer programmers with getting CIF import and export into our
software packages.

Brian (T.)

Brian H. Toby, Ph.D.                    Leader, Crystallography Team
Brian.Toby@NIST.gov      NIST Center for Neutron Research, Stop 8562
voice: 301-975-4297     National Institute of Standards & Technology
FAX: 301-921-9847                        Gaithersburg, MD 20899-8562