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NCNR CIF Software

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This page describes recently released CIF software. Please send comments, bugs and especially "it worked for me" reports to the primary author.

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GSAS2CIF

The GSAS2CIF program creates CIF files from GSAS refinements. GSAS2CIF is distributed as part of the GSAS (info) software package. Use of GSAS2CIF is documented on a separate web page. This web page also describes two GUI utility programs contained in the EXPGUI package, one that is used to add information to the CIF (FillTemplate), and one that sets the publication flags for the distances and angles (CIFSelect).

GSAS (and GSAS2CIF) is written in FORTRAN and runs on Windows, Linux, Silicon Graphics, & Mac (OS X) computers. The source code for GSAS is not distributed, but to aid others wishing to develop similar applications, the source code developed specifically for GSAS2CIF is available, with explanatory materials in a series of web pages.

An article on GSAS2CIF, authored by B. H. Toby, R. B. Von Dreele and A. C. Larson, can be found in the Journal of Applied Crystallography 36, 1290-1294. ( Alternate link).

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CIFTOOLS

The NCNR CIFTOOLS package contains both the CIFEDIT and pdCIFplot programs, documentation, and some sample CIFs. The programs have been tested using Windows, Linux, Irix (Silicon Graphics) and Mac OS X. CIFPLOT should run on any platform where Tcl/Tk has been ported; this includes virtually all modern operating systems and many unusual ones as well (link).

The package is distributed in a number of different formats, including a self-installing program for Windows (ftp://ftp.ncnr.nist.gov/pub/cryst/cif/ciftools.exe). See the CIFTOOLS installation instructions for more details.

pdCIFplot

The pdCIFplot plotting program is used to create plots of Rietveld results from pdCIF files. See the pdCIFplot documentation. The source code (written in Tcl/Tk and using the BLT package) is included in the CIFTOOLS (see below) distribution package. The program has been tested in Windows, Linux, Irix and Mac OS X.

An article on pdCIFplot can be found in the Journal of Applied Crystallography 36, 1285-1287. ( Alternate link).

CIFEDIT

The CIFEDIT program is used to browse through and edit CIF files. It may be used with all types of CIF files, including mmCIFs. See the CIFEDIT documentation. Code development for CIFEDIT was motivated in part so that the capabilities could be incorporated in other software projects. This has been done in the FillTemplate, EXPGUI, and pdCIFplot programs. To help make this code more useful to others wishing to write CIF applications, web pages with documentation for the CIFEDIT source code has been made available. The source code (written in Tcl/Tk) is included in the CIFTOOLS (see below) distribution package. The program has been tested in Windows, Linux, Irix and Mac OS X. It should be portable to virtually all modern computer platforms.

An article on CIFEDIT can be found in the Journal of Applied Crystallography 36, 1288-1289. ( Alternate link).

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Neither the U.S. Government nor any author makes any warranty, expressed or implied, or assumes any liability or responsibility for the use of this information or the software described here. Brand names cited herein are used for identification purposes and do not constitute an endorsement by NIST.
Comments, corrections or questions: crystal@NIST.gov
Last modified 03-March-2005
$Revision: 1.5 $ $Date: 2003/12/29 23:30:37 $