WA4 4AD, U.K.
In March, Peter Briggs joined the Daresbury staff. Peter moved from the University of East Anglia, where he obtained a PhD in Theoretical Physics.
Details of all the changes can be found in the CHANGES file in the top-level directory ($CCP4), and in $CCP4/html/CHANGESinV3_4.html.
On May 27th, there was a minor release 3.4.1 which included a few minor bug fixes to version 3.4. No distinction between 3.4 and 3.4.1 is made in program headers, etc. Subsequent problems will be reported on the Problems Page as usual.
CCP4 and CCLRC Daresbury Laboratory hosted a workshop on Multiwavelength Anomalous Dispersion on 23 - 27 June. A combination of talks and hands-on practicals instructed participants on the planning and executing of a multiwavelength anomalous dispersion experiment up to the stage of obtaining an interpretable electron density map.
The next CCP4 workshop will be in Prague at the 18th European Crystallographic Meeting, and will be held prior to the main conference on Saturday August 15th. Introductory talks on the philosophy and use of the CCP4 Program Suite will be given in the morning, followed by practical sessions in the afternoon.
A joint CCP4-EBI workshop is to be held at the EBI (European Bioinformatics Institute, Hinxton, Cambridge) on 16th to 19th September, and is primarily aimed at software developers. There will be an introduction to the concept of automatic data harvesting during structure determination for deposition information. It is hoped to define and then accumulate the required information by "harvesting" output from existing packages. There will also be instruction on the use of the CCP4 libraries. These libraries are freely available, and it is hoped that their use by non-CCP4 software will aid standardisation of file formats and program usage. The workshop will also include an introduction to the new CCP4 working coordinate file format, CCIF, see below.
In view of the likely increasing importance of the mmCIF format, CCP4 intend to move an mmCIF-like format as the working format for coordinate data. Conversion programs will be provided to change between this working format and PDB, but the programs will no longer work directly with PDB files. Initially, we intend to use only a small subset of the full mmCIF format, which will mirror the current PDB format. Coordinate data files should not look too dissimilar from PDB files; in particular, the bulk of the file will remain as columns of atom data. As we gain experience with the format, and users become comfortable with it, we will probably increase the subset of mmCIF data items which can be used, thereby using making more use of the power of mmCIF. This extensibility is indeed one of the advantages of mmCIF over PDB.
The first version of the CCP4 suite to use the mmCIF-like format may appear towards the end of 1998. Releases before then will not include the new format. Precise details are still evolving, so watch this space. Background information on the full mmCIF format can be found at http://www.iucr.ac.uk/iucr-top/cif/mmcif/ndb/index.html. Details of the (still evolving!) CCP4 implementation can be found here.
As mentioned above, the EBI Macromolecular Structure Database group are working on Data Harvesting, which involves the automatic collection of deposition information from programs used during structure determination (see here). CCP4 programs are currently being converted to output the information needed by the harvesting software.
Looking further into the future, we are investigating the new XML (Extensible Markup Language) as a way of handling complex information, e.g. more intelligent program documentation or program log files. An exmple of what can be done is provided by the Chemical Markup Language (CML).
And finally ... We have now settled on an official CCP4 logo. Many many thanks to all those who sent in suggestions, some of which were quite artistic. Our final choice is somewhat simpler, but we hope distinctive.