Minutes of Working Group 2 04 June 2003 University of York ___________________________________________________________________ Present: Phil Evans(Chairperson) MRC LMB Alun Ashton Daresbury/CCP4 Anne Baker Cambridge (CIMR) Charles Ballard Daresbury/CCP4 Peter Briggs Daresbury/CCP4 Kevin Cowtan York Eleanor Dodson York Paul Emsley York Rasmus Fogh Cambridge/CCPN Paul Fife Bristol Sheila Gover Oxford Maeri Howard Eales Daresbury/CCP4 Eugene Krissinel EBI/CCP4 Katherine McAuley Daresbury Airlie McCoy CIMR Martin Noble Oxford Pryank Patel Daresbury/CCP4 Jim Raftery Manchester Tadeusz Skarzynski GlaxoSmithKline Maria Turkenburg York Alexei Vagin York Keith Wilson York Jan White Sheffield Graeme Winter ehtpx/DL Apologies: Stuart McNicholas, Peter Moody, Harry Powell, Ian Tickle, Christine Cardin, Rasmus Fogh, Martyn Winn 1. Minutes of previous meeting Minutes from the meeting previous were approved. Sheila G pointed out that minutes from the previous meeting should not be put on the web until the minutes have been approved at the next meeting. This was agreed. 2. Study Weekend 2004 Martin Noble passed around an early draft of the outline of speakers for SW 2004. He pointed out that the list of topics and speakers is only a draft and that he is open to all comments and suggestions for alterations. Immediate alterations from this schedule include Tom Iorger, who was on the list as having accepted but has now declined. A replacement suggested by Eleanor was Paul Emsley, to speak in Section One: this was accepted by Paul. A review of the people that had accepted and declined took place. ED asked why Tassos had declined and Martin said that he felt ArpWarp had been talked about enough. It was suggested that either Randy Read or Airlie McCoy should be approached to speak. The topics for each section were discussed and whether they were appropriate. Sketcher was suggested as an additional topic. The number of speakers were also discussed. The current numbers would give about 15 minutes for each presenter, which is too short. This would also be compounded by the fact that speakers individual laptops have been used in the past and changing from one to the other has caused even further delay. Martin said that he would take all this into consideration when coming up with final numbers. As an alternative to Gerard Bricogne (who has spoken at the last two Study Weekends) it was suggested that Pietro Roversi (who has left GlobalPhasing and is now at Oxford) speak. Paul Emsley said that he was concerned that it was inappropriate that Pietro Roversi should speak given that it would be a while since he had left Global Phasing. Eleanor said that he had only left about eight months so his information should be up to date enough. Maeri and Charles updated everyone on the state of play regarding having the meeting at Leeds. There was discussion of streaming and archiving of video and whether we would do it this year. Phil explained that the overall view was that speakers should give permission for their talk be streamed. It was agreed that we would allow speakers to opt out for streaming. A letter would be included in the speakers pack that would explain streaming, asking the speaker to contact us if they objected. It was suggested that the video should be available for a certain amount of time on the web after the talk (eg for 24 hours) for those in other time zones of the world. It was agreed that this was not possible and would not be available. 3. Submissions to Study Weekend 2003 IUCR ACTA D An overall view of the submissions was given and it was agreed that all was on track. In total, 22 papers had been submitted, with four remaining outstanding. This was a much better submission rate than last year. Airlie said that she was not going to chase the four papers that were outstanding. 4. Date of Next Meeting Next meeting was decided for the 24th of September at Birkbeck, starting at 11:30. Maeri to ask Nick Keep to book a room. Charles asked that it be noted that the next meeting be at Daresbury which was agreed in general. 5. MMDB Progress Report and Discussion on IPR clause Eugene reported that MMDB was in a very stable state now. A few more corrections were done by Martyn Winn. Airlie asked about the licensing and EK said that they should come under LPGL. Kevin Cowtan said that he had been looking into the intellectual property rights of people who develop code for CCP4 at a university site (in particular at York). He explained that in principle the university needs to give permission for developers to distribute their code, as the university (as employer) actually owns the code/software developed. At the moment, this permission has not been sought. He pointed out that software writing was treated differently to writing and publishing a book: in that case, the author would keep all rights and all monies. The implications of this in grant writing and employment contracts was addressed. Grant proposals often promise that software developed will be distributed through CCP4, but this commitment has in the past not been included in the legally binding employment contracts that are signed by the University: this was causing concern. Charles asked if this meant that the language in the contracts would in the future be less woolly than now. Martin said that it would be. Charles also asked that the same consideration should be given to CCLRC contracted employees (ie Daresbury staff). 6. Molecular Graphics Project In Liz and Stuart's absence, Kevin gave an overview of the status of the MG project. They are working on overcoming several issues with the aim of releasing a version for testing next week . 7. Version 5.0 update a. Content - Pete listed what 5.0 will contain. He confirmed that the list is frozen, and the major new feature of the release is the new libraries. b. Status - major delays caused by instability and bugs. Most of the major bugs have been sorted out and any other small bugs will come during testing. Still need to sort out new CCP4 license which is presently being revised. c. Testing - there have been daily test builds at DL. Phil asked when a Beta release would be available for testing and Pete said that he would send them out when it is available. Eleanor said that she was having problems with 4.2.2 installation run on RedHat, which Pete said to e-mail specific problems to DL for attention. d Time scale Time scale for release is for a larger test field in a few weeks and a full release in mid July. 8. Paul Emsley - graphics demo Paul Emsley demonstrated the impressive graphical functions he had been developing for fitting and building models into electron-density. He thanked Kevin, Eugene, Garib and Alexei for the functions that have been written into the Clipper, MMDB and other packages. 9. Beyond data-acquisition: eHTPX python wrappers Graeme Winter explained what he has been doing in the "DNA" project: this is closely related to developments under the eHTPX project. Graeme said that the aim was to automate the running of Mosflm, and also Scala etc., using a Python wrapper. He explained how this would happen. Issues and concerns were raised, specifically by Phil.After a lengthy discussion, it was agreed to Phil needed to speak with Graeme in more detail. 10. REFMAC Garib explained some of the recent developments in REFMAC and confirmed that the new version should be ready within the next few days. There are a few bugs outstanding but it has taken much more time than originally thought. 11. AOB: The Group congratulated Eleanor Dodson on her election as a Fellow of the Royal Society.