THE CCP14 FOR SINGLE CRYSTAL AND POWDER DIFFRACTION
L. M. D. Cranswick
CCP14 Secretary, Daresbury Laboratory, Warrington, WA4 4AD UK. L.Cranswick@dl.ac.uk
Keywords: User Friendly Free Software,
Single Crystal, Powder Diffraction, Rietveld, Peak Fitting,
Internet
The Collaborative Computation Project Number 14 for Single Crystal and Powder Diffraction (CCP14) is continuing in its objective to provide freely available software and resources for the powder diffraction and crystallographic community.
Using the Internet and World Wide Web, we are presently compiling software and web resources, creating tutorials and help files. The CCP14 is also preparing, subject to available person power, "linking" and "wrapper" utility programs. It also endeavours to encourage and provide resources to assist program authors with developing their software.
An example of presently available software is the stable and robust XFIT for Win95 peak fitting program by Alan Coelho and Bob Cheary. Other benchmark software includes PowderCell for Windows by Gert Nolze and Werner Kraus (for structure manipulation and powder diffraction pattern calculation); LHPM Rietveld for Win95 by Brett Hunter; XLAT/XUTIL Unit Cell Refinement by Bernhard Rupp; ORTEX Single Crystal Software Suite for Windows from Pat McArdle; JANA Single crystal suite for normal and incommensurate structures by Vaclav Petricek and Michal Dusek; Shelin by R. O. Gould for shelx input file creation; and GUI Ortep GUI Platon structure viewing and analysis by Louis Farrugia.
The CCP14 presently has its web-site at: http://www.dl.ac.uk/CCP/CCP14/
and a mirror of its ftp area at ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14
(at CSIRO, Melbourne, Australia). As implied above, auto web-mirroring is being implemented to allow users to obtain software and access to resources in a more time effective manner. As Internet links are chronically congested, volunteers from institutions who have, or are willing to create auto-mirroring facilities are very welcome.
For people in countries isolated from the Internet, the CCP14 on CD-ROM can be snail mailed on request. This is in the form of a Virtual World Wide Web/Virtual Internet; in the same vein as the existing Crystallographic Nexus CD-ROM
http://www.unige.ch/crystal/stxnews/nexus/index.htm
Examples of powerful timesaving software already part of the CCP14 will be demonstrated. Most important of all, user requirements, feedback and suggestions for the CCP14 are requested.