Minutes of Working Group 2 Meeting ---------------------------------- Thursday 26 June, Birkbeck College, London Present: Phil Evans(Chairperson) MRC LMB Alun Ashton Daresbury/CCP4 Charles Ballard Daresbury/CCP4 Peter Briggs Daresbury/CCP4 Christine Cardin Reading Kevin Cowtan York Eleanor Dodson York Paul Emsley Glasgow Sheila Gover Oxford Maeri Howard Eales Daresbury/CCP4 Nicholas Keep Birkbeck Taduesz Skarzynski GlaxoSmithKline Eugene Krissinel EBI/CCP4 Katherine McAuley Daresbury Airlie McCoy CIMR Stuart McNicholas York/CCP4 Pryank Patel Daresbury/CCP4 Liz Potterton York/CCP4 Harry Powell LMB Ian Tickle Astex Swen H.Tromm EBI Jan White Sheffield Martyn Winn Daresbury/CCP4 Apologies: Neil Isaacs, Keith Wilson 1. Minutes of meeting of 27 March 2002 and matters arising Chair The minutes of the 27 March meeting were accepted. 2. Study Weekend A. McCoy Airlie went through an overview of the seven sessions. Discussion as to appropriateness and availability of speakers was had. PE asked that if anyone could see where the schedule didn't include appropriate topics or speakers to point this out.It was agreed that the schedule as it exists is a good one. AM confirmed that she had verbally invited the speakers and had confirmation from all but one as to whether they would be attending. Once a final list had been drawn up, official letters would be sent out and a schedule could be put on the CCP4 website. The change to how the Study Weekend would be financed was also discussed. It was confirmed from an earlier exec meeting that the registration fee was to rise to ukp75 (the existing is 50ukp)and that the bursaries would be limited to students only. It was also stressed that even though all speakers had their travel paid for, they needed to ensure that they traveled by the most economic means. MHE also brought up the expense incurred by the students who have the full scholarship and that this needs to be monitored more closely this time. MHE also said that the letter that was sent out to the students needed to be more specific as to what the scholarship actually paid for as it caused confusion amongst the students when filing their reimbursement claims. The problem of papers not be submitted to acta cryst was talked about as the numbers of papers submitted this year was low and the actual refereeing process was taking much longer than anticipated. It was agreed that speakers needed to be made aware of their obligation to submit a paper but how to actually get them to do it within the IUCR timescale (approx. two to four weeks after the study weekend) was not resolved. Anyone with a suggestion was asked to forward it to either Airlie or Maeri. AM also suggested that speakers might be able to include abstracts of their talks that would in turn be listed in the delegate pack. ED commented that it would be helpful if speakers agreed notation. The topic of where to have future study weekends was also brought up. Christine Cardin summarised her experience with the BCA at Nottingham University. Charles Ballard said that if the SW continued to be at York, it could quite possibly tie York to CCP4 by association. The conclusion as voiced by PE was that if York works for the SW, than any other additional venues would only be considered if it was an "best value" venue better than York. 3. Report on CCP4 version 4.2 P.J.Briggs PJB went through the highlights of the release of 4.2, which was made available to the public on 30 April. He also confirmed that CCP4 was also distributing source code plus binaries for IRIX, OSF1, SunOS and Linux. New programs/libraries include Acorn, Beast, AstexViewer, Professs, Rotamer and LibXML. Updated programs include: Scala (3.1.1), Refmac (5.1), Molrep (7.1), FFFear (1.9), Mosflm (6.2.0), Mapslicer (1.1) PJB also gave an overview of CCP4i, 1.3.5 including new and updated features. ED said that Arp/Warp installs smoothly. The patch release (4.2.1) was also discussed and PJB confirmed that the release was due in early July and will include support for Intel Compilers, fixes for SunOS and Mac OS-X as well as fixes to Scala, Refmac5, Mosflm and CCP4i (amongst others). There was also an overview as to how the patch release would take place. The next release was also discussed and PJB gave his thoughts on the way forward. It was suggested that soon after the patch release, the contents of the next major release will be decided and a time scale attached. This will be announced on the bulletin board. PJB also confirmed that he would like to see better separation of development, consolidation and testing phases for the next release. The automatic testing at DL was very successful and PJB would like to extend this further for the next release, with emphasis on major progs (Scala, MLPhare etc)e.g by using Kevin's autotest scripts. KC asked whether the US mirror sites were up to date yet. AA indicated that they were. PE questioned running TLS from refmac 4.2 on SGI and the "bombing out" that occured. Garib sent PE an executable but PE wanted to know if anyone was aware if a fix had been found. PJB said Garib wanted to do more testing before a fix was released. PE also questioned TLS, saying that the format was "rather fuzzy". MW said that the format was used by Restrain and he had not gotten around to updating Phil. Alun Ashton also reported on the Windows development. There was also discussion on updating the present user manual which that last exec meeting agreed was out of date. No timeline was drawn up but it was agreed that this was to be redone and that Keith Wilson should oversee the revamp. It was asked the revamp be done for the next Study Weekend and that this be minuted. Jan White said that the binaries list needed to be updated. 4. Progress report on MOSFLM and DNA Harry HP reported that the most recent work involved getting bug fixes into MOSFLM and went through a listing of these. HP said that for the release of 6.2, there were 800 downloads within the first two weeks. He has not checked to see where these went. He also reported that Graeme Winter has now started work on the GUI which will have the same look as the CCP4i GUI. He confirmed that he will not be using TKL/TK and would be using RAWX. DNA is continuing to move forward. After IUCR, Harry will be attending the MAXINF meeting at the ESRF and will be discussing DNA at the meeting. 5. New coordinate libraries Eugene EK reported on the extensions to the interface of the library - with the addition of approx. 25 new functions. He also gave more detail on the bug fixes. 6. Molecular Graphics Project Stuart/Liz Liz reported on the continuing development of the GUI, based on the CCP4i GUI. Stuart confirmed that he had been busy with rewriting from Python to C++. CB asked if the project would be ready for the next release (scheduled for early next year). No confirmation was made but LP asked that the two not be tied if at all possible. 7a. Summmary of DL Developers meeting Liz The DL developers meeting was an informal meeting to discuss how things were going to go in the future, specifically regarding automation. MW said that any development regarding automation needed to be incremental. 7b. Future development of CCP4 ALL Kevin Cowtan talked about data modelling. He reviewed his meeting at Oxford re:HTPX. 8. Date of next meeting The next meeting is to be held at York on the 24th of September with a start time of 11:30. 9. AOB Introductions were given to Pryank Patel as well as Swen Tromm from the EBI.