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new CIF software: CIFEDIT, pdCIFplot & GSAS2CIF

  • Subject: new CIF software: CIFEDIT, pdCIFplot & GSAS2CIF
  • From: "Brian H. Toby" <Brian.Toby@xxxxxxxx>
  • Date: Tue, 11 Feb 2003 21:37:25 GMT
After many years of putting this off, I have finally found time to write
some CIF software. My primary focus has been on implementing pdCIF, but
in the process I created a general GUI tool for viewing & editing CIFs
that may well be of use to anyone who plays with CIFs. 

These programs are: 

	A GUI program for browsing and editing any CIF (DDL 1.x or 2.x).
Written in Tcl/Tk; tested with Windows, Linux & SGI. Should be quite

	A GUI program for creating "Rietveld plots" showing the quality of
crystallographic fits to powder diffraction data. The program is
intended as a tool for the review of refinement results, but should be
able to plot any type of powder diffraction data in pdCIF. Written in
Tcl/Tk; tested with Windows, Linux & SGI. Should run on any platform
where the Tcl/Tk graphics package, BLT, has been ported (e.g. OSX).

	A program for exporting structural and diffraction results from the
GSAS package. Written in FORTRAN and distributed as part of the most
recent release of the GSAS package. GSAS runs on Windows, Linux & SGI. 

More information on these packages, source code, sample data... is on
the web (http://www.ncnr.nist.gov/xtal/software/cif). The CIFEDIT &
pdCIFplot programs are simple to install and run, particularly on
Windows (by downloading and running file

I would appreciate hearing about problems with the code or installation.
I would also appreciate hearing from people who have been successful
with the software -- to help the JAC editors believe that the software
actually works. I am open to suggestions for enhancements, but make no


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

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