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CCP14

Dr. A. J. (Tony) Holland, Daresbury Laboratory, Daresbury, Warrington WA4 4AD, United Kingdom (Tel. : 44-1925-603606, Fax. : 44-1925-603124, e-mail : A.J.Holland@dl.ac.uk) announces the availability of a new "Collaborative Computational Project" (CCP14) in powder diffraction and small-molecule single-crystal diffraction. The aim of the project is to acquire the best and most commonly used programs in the areas above and to write the "linking software" to combine the programs into an integrated and user-friendly suite. The first release of the suite containing powder diffraction software for peak-fitting, indexing, profile decomposition, Rietveld analysis and structure solution is available. Acquisition of a greater range of software and the writing of linking software will follow in the coming months.

Currently, the programs available are:

  • PKFIT - peak-fitting
  • ITO, DICVOL91 and TREOR90 - indexing
  • MPREP5 and MPROFIL5 - profile decomposition. * PROFIL - Rietveld analysis
  • the GSAS package of A. C. Larson and R. B. Von Dreele. * the MOTPLOT profile manipulation program by P. C. Stephenson and K. S. Ackroyd of Daresbury Laboratory.

The above are available as executables, compiled for SGIrix5.2, AlphaVMS6.1, HPUX8.07, SUNOS4.1.3, Solaris2.4, Ultrix4.2, VAXVMS6.1 and pcDOS5.0. The executables are available by anonymous FTP from the Daresbury server "gserv1". The FTP address is "gserv1.dl.ac.uk" with internet no. "148.79.80.10" and the normal conventions for anonymous FTP apply. In addition, the structure solution program SIRPOW is available to users with accounts on the Daresbury server XRDSV1, but this program is not available for distribution at present.

Work is currently in progress to develop user friendly interactive programs to automatically set up the input data files for several of the major programs listed above. Negotiations are taking place for CCP14 to acquire the PDPL powder diffraction package, containing a variety of good-quality programs. One of our medium term goals is to incorporate image-plate detector software into CCP14, to complement the exeprimental work being done at Daresbury in this relatively new field.

CCP14 will be publicised this summer via the Fourth European Powder Diffraction Conference (EPDIC4) in Chester, England (10 - 14 July) and the Structure Determination from Powder Data Workshop at Wadham College, Oxford, England (16 - 20 July). A CCP14 Open Meeting will take place at EPDIC4, on 10th July, include a presentation and demonstration of the suite, talks by four guest speakers and an opportunity for interested parties to ask questions. The CCP14 Steering Committee will meet on the evening of the Open Meeting to discuss future plans. The minutes of this meeting will be available upon request from A. J. Holland, the CCP14 secretary.

A description of the project including a hyperlink to the CCP14 Newsletter is available at URL http://www.dl.ac.uk/CCP/CCP14/index.html.

The Fourth Release of the CCP14 Suite in Powder and Single-Crystal Diffraction is now available

To retrieve the new release of CCP14, please take the following steps :

  1. Type "ftp gserv1.dl.ac.uk" OR "ftp 148.79.80.10" to reach the Daresbury anonymous FTP server.
  2. Next, type "cd ccp14" to move down to the CCP14 home directory.
  3. Below this level, you will see a number of "operating system" directories eg. "sgirix5.2", which contain all the executables for that particular platform. In each operating system directory, the programs are grouped according to crystallographic function in appropriately named sub-directories, eg. "index" for indexing, "struc" for structure solution, "quant" for quantitative analysis, etc. A new directory called "source" has been created as a storage point for those programs for which CCP14 will only distribute the source code.
  4. The documentation is contained in the directory "doc", on the same level as the operating system directories. The documentation and example input data files corresponding to any one program are grouped in a sub-directory named after that program. All the ".doc" documentation files are in ASCII format.
  5. Before collecting the programs, it will be best to "get" the postscript version of the CCP14 Manual and print it out at your site. The manual for the Fourth Release is available in the directory "/doc/manual" and consists of the files "manual.ps", "table1.ps", "table2.ps" and "fig1.ps". The manual gives full details of how to use the suite and of how to run individual programs.

Please note that the CCP14 WWW page has been update :

"http://www.dl.ac.uk/CCP/CCP14/index.html".

The current CCP14 secretary, A. J. Holland, will be resigning from his post at the end of March 1997. The CCP14 anonymous FTP system will remain in place exactly as before, and staff will be available to answer users' questions. Users should contact CCP14 by e-mail at "ccp14@dl.ac.uk".

A new newsletter and an updated WWW page will be made available in early 1997, to complement the new release.



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