Minutes of the Working Group 2 Meeting -------------------------------------- Tuesday Sep 15th 1998, Birbeck College London ----------------------------------------------- Present: Phil Evans (Chairman) MRC, Cambridge Martyn Winn Daresbury/CCP4 Ian Tickle Birkbeck Christine Cardin Reading Sue Bailey Daresbury/CCP4 Fred Vellieux IBS/Grenoble Garib Murshudov York/CCP4 Alun Ashton Daresbury/CCP4 Peter Briggs Daresbury/CCP4 Eleanor Dodson York Johann Turkenburg York Jim Raftery Manchester Liz Potterton York/CCP4 Sheila Gover Oxford Misha Isupov Exeter Kate Wilkinson Bristol Wei Dong Glasgow Pat Baker Sheffield Harry Powell MRC, Cambridge Peter Moody Leicester Leo Brady Bristol Cameron Dunn Bath Peter Keller EBI Alexei Vagin York Apologies: Lindsay Sawyer, Chris Gilmore 1) Minutes of meeting of 7-4-98 and matters arising There were no matters arising. 2) Study Weekend '99 Date - Jan 8/9 Venue - Sheffield Topic - Data Collection and Processing Organisers - Leo Brady and Johann Turkenburg Leo presented the current programme and there were a number of comments from the committee. 1. Michael Wulff could be replaced by Dominique Bourgeois. Both Zbysek Dauter and Andrew Leslie should be given longer to speak; Andrew should address the topic of 3D data integration. A local (non-commercial) speaker should be found for the topic of CCD on home detectors if Ian Wilson is unavailable. Peter Lindley, Martin Walsh or Colin Nave could give general talks on synchrotrons. There were suggestions for more talks on MAD and twinning. 2. The proceedings should be published in Acta Crys., with the submission deadline being the start of the meeting to avoid last year's problems with late submissions. Speakers should not have to submit expanded abstracts in addition to papers. 3. Alun was confident that the Daresbury secretaries would be able to deal with organisation of accommodation etc. in spite of the closure of the Daresbury Conference Office. Suggestions were made about transport between acc. and venues, including private coach hire, taxis, or local buses, and the possibility of parking at the university. 4. Suggestions were made for limiting the numbers attending the study weekend in future years, including limiting the meetings to students only, or leaving selection with departments heads. ACTION: Leo, Johann, Alun 3) CCP4 Workshops a. Developers' workshop at the EBI Eleanor explained that the purpose of the workshop was to teach programmers how to integrate their own programs into CCP4 format, and to provide an introduction to Kim Henrick's Data Harvesting concepts. b. Possible CCP4 involvement in Keith's refinement workshop at York. Keith Wilson has an EU grant which needs to be spent before the end of the year, and he proposed to fund a refinement workshop with it. The EU money will only fund EU (but non-UK) students and speakers. CCP4 involvement would take the form of providing funding for UK students and non-EU speakers. Since relatively little effort or expense is entailed, CCP4 involvement was approved by the committee, with the only concern being a possible clash with the BCA meeting (York workshop is 14-20th December). c. Sue made a general plea for more volunteers to come forward and organise workshops. Phil suggested the possibility of a Data Collection workshop at the MRC next year. It was suggested that the Bath Summer School might become an annual meeting, though this does not require action by CCP4 at the moment. 4) Report on 'Future of CCP4 meeting' Sue gave a brief summary of the meeting, which looked ahead at possible developments in the next 5-10 years and how these should be dealt with by CCP4. While a number of different issues had been aired, no big decisions had been reached. In particular it was decided not to extend to NMR software, and that CCP4 should remain based in Daresbury for the time being. It was decided that Martyn should distribute the minutes of the meeting to WG2 members. ACTION: Martyn (now done) 5) CCP4 mailing list It was agreed that Sue should edit the existing mailing list and that paper copies of the CCP4 newsletter should still be sent to a limited number of people (group heads and industrial users) on this list, to maintain CCP4's profile. Concerns were raised about a lack of awareness of the CCP4 e-mail bulletin board. Although a CCP4 newsgroup was suggested it was not considered necessary. ACTION: Sue 6) Progress on NT port Alun explained that the anticipated rise in the use of NT is driving the need for an NT port for CCP4. He has had some success in compiling/running CCP4 under NT, and has received some help from Joseph Krahn and Bernard Rupp, but there are still some problems. Nonetheless he hoped that NT would added as a configuration option in the next few months. DEC have also offered help of some description to port to Alpha NT (probably in the form of a machine and compilers) but there has been no recent contact with them. Since NT compilers are very expensive, one possibility is distribute the binaries instead of source code, however this idea was not popular. 7) Additions to MTZ format for Data Harvesting. Martyn outlined the changes required to accommodate the data harvesting concept: MTZ files will contain additional information (PROJECT NAME and DATASET NAME) which would be carried automatically through the processing stages and extracted at the deposition stage. There was some confusion over the precise meaning of the PROJECT NAME / DATASET NAME tags which should be resolved at the EBI workshop. The current situation is that all CCP4 programs can handle PROJECT NAME, and half a dozen have disabled harvesting features. Future plans are to tie in the harvesting with the GUI project directory concept, although Peter Keller pointed out that the deposition needs to be considered independently of CCP4 programs. Other additions included F+ and F- column types, which are linked via the PROJECT NAME / DATASET NAME tag. ACTION: Martyn, Peter Keller 8) GUI update Liz gave a presentation outlining the current state of the GUI. This included significant changes to the AMoRe interface, and the addition of new interfaces for RANTAN, RSPS, MAPUTILS and MAPROT. She also outlined particular omissions (eg NCS & map-handling, MAD, plotting) and core functions which are still missing. She made a general request for standardisation of log-graphs, including documentation (preferably written into the program) to explain the significance of the output. This prompted some debate generally about the content of log graphs, with a suggestion that graphs should be classified as "essential", "useful" and "throw-it-away". Liz said that the onus for this lay primarily on the programmers, and requested that any useful documentation be sent to Maria (mgwt@yorvic.york.ac.uk). 9) Progress on new coordinate format for CCP4 Martyn reported that progress had been slow in writing the new CIF libraries, but that two thirds of the necessary subroutines had now been written and three programs had been altered to use them. It was noted that the speed of reading CIF was still an issue, but Peter Keller said that at present he has not been able to spend the necessary time in testing his core routines to overcome this. Phil suggested that Martyn and Peter should report back with progress after the EBI workshop. ACTION: Martyn, Peter. 10) Timing of releases, w.r.t. items 7, 8 and 9 It was noted that was both unlikely and undesirable that these significant changes would all occur together in a single release. Liz: The proposed timescale for releasing the GUI is: a beta release within the next month, first official release around Christmas/New Year. Initial versions of the GUI will be separate from the rest of CCP4 but the long term goal is for synchronised releases. Liz agreed that a demo of the GUI should be given at the CCP4 study weekend. Sue mentioned the possibility of purchasing a portable machine to facilitate these demonstrations. Martyn: There is no imminent release planned for either the Data Harvesting or the CCIF changes. Harvesting changes are in place but disabled for the next release of the suite. The basic system for dealing with CCIF should be ready in the next couple of months, with the aim of developing robust CCIF routines that would then be used by other people. Eleanor warned that non-compatibility between different CIF conventions might be a problem. 11) Progress with REFMAC Garib reported the progress that had been made with REFMAC. The next release will contain the anisotropic refinement. Phil wanted the option of having just a few atoms anisotropic. 12) Progress on maximum entropy Wei Dong summarised the recent progress with the maximum entropy program MICE, These included changes to increase the program's speed, and the development of a graphical interface which could hopefully be integrated into the CCP4 GUI at some point. Currently more CCP4 subroutines are being added to bring MICE into line with CCP4 conventions. 13) Progress on MOSFLM Harry Powell reported on the progress with MOSFLM. Autoindexing had been implemented and seemed to be working satisfactorily for the various detectors that had been tried. It was hoped to have a test release in the next couple of weeks. 14) Date of next meeting Wednesday 27th January 1999 at York University. 15) AOB Sue confirmed for Eleanor that CCP4 sponsorship of a microsymposium at the IUCr meeting (August 99) had been arranged and paid for. Peter Briggs 24.9.98