Minutes of Working Group 2 Meeting ---------------------------------- Wednesday 22 January 2003,Birkbeck College, London Present: Phil Evans(Chairperson) MRC LMB Alun Ashton Daresbury/CCP4 Anne Baker Cambridge (CIMR) Charles Ballard Daresbury/CCP4 Peter Briggs Daresbury/CCP4 Christine Cardin Reading Eleanor Dodson York Paul Elmsley York Rasmus Fagh Cambridge/CCPN Paul Fife Bristol Sheila Gover Oxford Maeri Howard Eales Daresbury/CCP4 Eugene Krissinel EBI/CCP4 Katherine McAuley Daresbury Airlie McCoy CIMR Pryank Patel Daresbury/CCP4 Liz Potterton York/CCP4 Harry Powell LMB Jim Raftery Manchester Ian Tickle Astex Keith Wilson York Jan White Sheffield Martyn Winn Daresbury/CCP4 Apologies: Vilmos Fulop, Tadeusz Skarzynski, Peter Moody, Swen Tromm, Kevin Cowtan 1. Phil wanted to thank Neil for his work with CCP4 as the head of the Exec Committee. Also to congratulate the new members of WG1 Executive Committee Martin Noble and Garib Murshadov. In addition to this, he wanted to congratulate Airlie McCoy and Neil McDonald on the organization of this year's Study Weekend and their continued work on getting papers submitted. Apologies to Tadeusz, whose name was spelled incorrectly in the attendee's names. It was also noted that Swen Tromm's name was not misspelled and that his first name is spelled with a W. Phil raised the issue of communication between Mosflm and Scala, which was discussed at length. The minutes of the last meeting were accepted. 2. Study Weekend 2004 The discussion of the Study Weekend was broken into two areas for discussion: the venue; and the topic. The date of the weekend was discussed with emphasis on the difficulty of finding a date that will fit in with the academic calendar as well as the New Year. The recent trip to the University of Leeds was reviewed by both Charles and Maeri highlighting the positives (they can have the conference January 3,4, and 5, formal dinner can be held on campus...) and the negatives (we might possibly have to limit the numbers, en-suite housing is limited and would have to use local hotel .....). Overflow rooms were discussed as an alternative to limiting the numbers: it was agreed not to have an overflow room. Eleanor suggested that perhaps Leeds Town Hall would have a lecture theatre, which is as convenient, but Charles said that the cost of the hall was included in the day delegate rate and therefore we should use it to avoid unnecessary expense. Sheffield will be visited next week and some of the possible caveats were discussed. The main problem was the off-campus housing and that it meant a walk if someone wanted to return to their room. It was agreed that the adequate size of the lecture theatre was the most important factor. It was suggested that we should investigate availability of hotel accommodation near the University for those unwilling or unable to walk to the more distant housing. It was minuted that we should speak to Simon Phillips to see if he had any influence in booking the large lecture theatre at Leeds when it became available (August 2003), as this would alleviate the problem with limiting numbers to fit into the lecture theatre. Transportation issues were raised with both Leeds and Sheffield. It was agreed that train travel to Leeds and Sheffield were similar in terms of ease but that Sunday travel caused a real problem as train service runs at a reduced capacity on a Sunday. Maeri is to look into booking Leeds as the venue for 2005 if they can confirm that we can have the larger lecture theatre. Other possible venues were discussed but nothing else was suggested as a concrete option. The date was also discussed as the dates for the 2004 were flexible within a certain range. The date of the 5th, 6th and 7th were suggested, but this gives problems with Sunday travel. No firm date was decided. The topic for the next Study Weekend was discussed. WG1 had suggested Model Building and Map Interpretation. Phil asked for other suggestions. Pryank suggested Structure Function Relationships, what can you learn from your structure? Phil said that the problem with this was that such investigations tend to be specific for particular cases, rather than general. Eleanor said that it is also discussed at other conferences. Keith suggested that perhaps that we could fit in bio-informatics into a Structure Function topic. After a lengthy discussion, Keith said that some of the students felt that that they needed an overview of the Use of CCP4 programs and Crystallography, as most of the Study Weekends covered a narrow topic. The relative merits of having an overview meeting vs. having a specific topic were discussed. Martin Noble said that it would be worth having a questionnaire that each participant would fill out at the end of the conference. This would give us more information on potential topics, success of the last one, depth of information etc. Maeri to action this for the next Study Weekend. The CCP4 Workshop was discussed and it was thought that it may have been pitched at too high of a level. It was said that the basic information can be found through the BCA summer school, but this is limited in the numbers it can accept. Revamping of the CCP4 manual was discussed and Keith agreed that it was something that fell under his remit. Keith will add this to his meeting when coming to Daresbury. Keith felt that it was worth having a general CCP4 introduction on a once-every-three year cycle that discusses an overview of crystallography within CCP4 and went on to give examples of what this might entail. Martyn asked whether there could be CCP4-specific workshops after the Study Weekend. It was agreed that the topic for the next Study Weekend would be Model Building. After much discussion of Scientific Organisers, it was agreed that Martin Noble should be the organiser, and that he should approach Tassos Perrakis to help him (since the meeting, Tassos has accepted this invitation). 3. Date of the next WG2 meeting is 4 June at 11:30 am at York. Keith had suggested using an offsite venue for the meeting and said that he will arrange with Maeri closer to the date 4. Webcasting - Phil said that overall this was a useful thing and thought that there was value in having this. However, he read an alternate view from Thomas Schneider, which was further discussed. Sheila Gover passed along Elspeth Garman's comments on the webcasting: she also had concerns. It was agreed that speakers would have to give their explicit consent both to be webcast live, and for their talks to be availble from an archive (ie they would be asked to opt-in to the webcast, rather than having to opt out). Live webcast and archiving are two different things, and need separate permissions. There are also legal issues that need to be looked into that has not been addressed. It was suggested that perhaps archived versions should be available generally for a limited time only. Maeri to look at the letter for the speakers and include a section and will outline the permission needed for both webcasting as well as archiving. 5. Molecular Graphics project Liz gave a display of the latest developments, including the additional functionality added since the last meeting. The only version available is for Linux with porting to all the major platforms to follow. Liz also confirmed that the demonstration being shown was running on a simple graphics card. Stereo was discussed: it might be a good idea to list possible cards which work with what system. This might not be the most up to date list but it was better than not having one at all. Phil asked about when a trial version would be available. Liz said that it would be soon as she feels it is more stable that at previous meetings but still not ready for testing. Phil asked Martin if there was any movement on the post in Oxford. Martin said that he and Liz would be looking to revise the advertisement next week and then post in the appropriate publications. 6. Plans for CCP4 5.0 Pete briefly reviewed the follow-up to 4.2.2 and thanked everyone who had fed back information to him. He confirmed that the patch release was available as of 25 November. There had been a number of bug fixes since the last release with a further 20 being listed on the Problems Page. Pete reviewed the planned contents of the 5.0 release. He confirmed that the list was still subject to change and additions. Pete has made announcements aboutthe schedule for release on ccp4bb on the 4th of October as well as the 9th of January, as well as having information available on the developers bulletin board (http://www.ccp4.ac.uk/dev/releases/release-5.0.html). 31 January is the last date for core development changes, alpha testing is scheduled from mid February to end of March. The full public release is scheduled for 30 April. Keith said that perhaps the most important change to previous releases is the freeze on external developers (again, 31 January), which would allow Daresbury people to concentrate fully on getting rid of bugs without interruptions. 7. Distribution, configuration, dependencies of CCP4 post-5.0 Martyn reviewed the dependencies that were going to be introduced into CCP4 5.0 and later. A schematic of these dependencies can be viewed at http://www.ccp4.ac.uk/martyn/LibraryDependencies.gif These dependencies include closely associated packages (e.g. Clipper), 3rd party packages (e.g. fftw, adol-C) and language support (incr Tcl, python, open GL). For these dependencies, we need to address licensing, version compatibility, distribution and the level of support that CCP4 offer. Martyn also introduced the Scons tool. Scons is a software construction tool that replaces the usual configure/make build. Since the Phenix group have adopted Scons, and there is interest from other developers, Martyn had started to investigate. Scons has better handling of the dependency-tree and is configured using python scripts which are potentially very powerful. However, CCP4 would have to distribute Scons to users. It was clear from the meeting that attendees are very fond of the old configure/make, but it was decided to continue investigating Scons. 8. MMDB - progress report Eugene Krissinel reported on the continued development of MMDB. This has been tested on all major platforms except for SG. Also it was noted that Paul contributed heavily to the de-bugging. 9. Progress report on Refmac No report 10. Progress report on MOSFLM and DNA Harry reported that he is writing a CCP4i task. Since Graeme Winter has left, work on the GUI has been moved to the back burner. In MOSFLM, Harry said that not much had been developed since the last meeting but reviewed the few things that had been updated. The DNA name will be kept as is. There was a test of the DNA software in Grenoble in December and it worked. 11. AOB There was no other business.