Upgrade to CCP14 Program Suite

In 1994 the CCP14 (Collaborative Computational Project No. 14) in Powder and Small Molecule Single Crystal Diffraction began to acquire the best and most commonly used programs which are freely available and to write the linking software to combine them into a single, integrated and user-friendly suite. The suite is freely available to academic users as a series of executables, compiled and linked for a variety of commonly used operating systems. Potential commercial users should contact Prof. R.J.Cernik (email: [email protected])

The Fourth Release of the CCP14 suite was made on 21st March 1997 , and consists of thirty two programs, including six new acquisitions, grouped according to function below :

• FIT, FOURYA, PKFIT, SHADOW and XFIT - (peak-fitting),
• DICVOL91, ITO and TREOR90 - (indexing),
• INDEXINP - (automatic generation of indexing input files),
• LAPOD - (cell parameter refinement),
• TESTSYM and TRACER - (cell symmetry
• SIRPOW - (structure solution and display),
• POWDERCELL, STRUVIR, PSPLOT and ORTEP3 - (structure display),
• SHELIN - (to setup input for SHELX), and
• BABEL - (general file format interconversion),
• XRAYL96 - (to extract line profiles from overlapped powder patterns),
• CRYSIZ96 - (to calculate crystallite size and strain),
• DIFRAC - (to transform raw diffractometer data into a standard, machine-independent form), and
• CIFTBX - (to convert files to CIF format).

CCP14 would like to thank publicly the program authors who have contributed their software to the CCP14 Suite.

PLEASE NOTE : Ownership of software rests with the original authors and is available free of charge for academic users. Potential commercial users should contact Dr. R. J. Cernik ([email protected]).

Accessing the suite is much the same as for previous releases, except that the anonymous FTP directory structure has been expanded slightly to accommodate the increased functional variety of programs available within the new release. An updated CCP14 Manual is available at the CCP14 anonymous FTP site in the directory "/ccp14/doc/manual".

Previously, the CCP14 Suite has only been available by anonymous FTP from a server at Daresbury Laboratory in the U.K. Unfortunately, this has resulted in slow FTP retrieval times, or even timeouts, for users on the other side of the world. To remedy this, CCP14 is now also available from a mirror site in Australia. CCP14 is currently liaising with the International Centre for Diffraction Data to set up a similar mirror site in the United States.

CCP14 continues to make excellent progress. Future plans include a CCP14 poster presentation at the Spring B.C.A. Meeting in Leeds, U.K., in April 1997 and one or more two-day workshops later in the year to allow users to gain hands-on experience of the CCP14 Suite.

The present CCP14 secretary, A. J. Holland, will be resigning from his post at the end of March 1997, and it is hoped to find a replacement as soon as possible. The CCP14 anonymous FTP system will remain in place exactly as before, and staff will be available to answer CCP14-related questions. Users with queries, and any other interested parties, should contact CCP14 by e-mail ([email protected]).

Last update: 14 Jul 97
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