Minutes from Working Group 2 Meeting 09 September 2004, University of York _____________________________________________________________________ Present: Phil Evans (Chairperson) MRC LMB Jan White Sheffield Gwyndaf Evans DIAMOND James Raftery Manchester Martyn Winn Daresbury/CCP4 Ronan Keegan Daresbury/ehtpx Liz Potterton York Maeri Howard Eales Daresbury/CCP4 Chris Morris PIMS/CCP4 Graeme Winter Daresbury/CCP4 Katherine McAuley DIAMOND Alun Ashton DIAMOND Charles Ballard Daresbury/CCP4 Kevin Cowtan York Tadeusz Skarzynski GlaxoSmithKline Christine Cardin Reading Susie Griffiths York Keith Wilson York Eleanor Dodson York Apologies: Nick Keep, Lindsay Sawyer, Ian Tickle, Vilmos Fulop, Rasmus Fogh Minutes from last WG2 meeting Phil opened by talking about the review of the role of WG2 from the last meeting. Phil's proposal was that WG2 should be a users meeting, but most of the people here today were developers. The suggestion was that we should contact wg1 members and encourage them to send representatives to the meetings, but this would require making the meetings more attractive to users. Eleanor suggested that there should be more of a focus for each meeting, almost in a workshop type of environment. In the morning, we could cover topics such as Study Weekend and then in the afternoon discuss a specific area or programme. The problem of having hands-on demonstrations, having enough ocmputers or facilities for laptops was a possible problem. Phil said that what he would like to have is each representative come to the meeting and go back to their institution and talk about the new developments. Maeri to chase Keith for information on the various meetings that he has planned to have during the year. It was also pointed out that there were many meetings being organised but that there didn't seem to be a real cohesive organisation of these meetings. Chris commented that in order to ensure the meeting is achieving its focus, WG 2 needed to ask itself what it is that it should be doing to achieve this focus. This would then become the core of what the output for WG2 would be. The need for developers meetings needs to be addressed. The next WG2 meeting in January should be focussed on graphics (mg) and be a hands-on meeting. A blanket e-mail would need to be sent out to the appropriate places (ccp4bb)- Liz said that it should advertised at SW. Liz suggested two one hour sessions. Phil accepted the minutes from the previous meeting dated 12 May 2004. 1. Study Weekend 2005 Gwyndaf/Maeri Gwyndaf reviewed the programme and confirmed who has been sent formal invitations. He reviewed the list of speakers as well as topics. There was one empty slot which might be filled if they could find the right speaker and if not, he is happy that it can remain empty. Graeme asked if Andrew was speaking on automation as well - Gwyndaf said no as he wanted to focus on the fundamentals. He said that he might ask him to mention this but not to go into any depth. Graeme felt that this needed to be given more thought as it seemed odd that automation was not covered. Phil said that it was important that students starting to use the software understand the basic mechanics of what is being done and that even using automation, they need to understand about how decisions are taken. Charles asked who was organising the new users meeting, which takes place the first day of the conference from 9 - 11. It was suggested that this could be used as a platform for a talk on both DNA and automation but this would be confirmed once the schedule for SW was formalised. There is a possibility that SW 2006 would be on the 6th and 7th of January 2006 at Leeds, if the venue was available. Maeri is to chase Leeds for confirmation. 3. Date and venue of the next meeting It was agreed that we need to see what venue would be able to have a MG workshop and then check what dates would be available. It was suggested that we try to have the meeting at York. Phil needed to check dates for January that he is able to make it and will let Maeri know so that she can arrange a venue and date. 4. Report of AsCA , ACA, and ECM conferences Charles/Liz, Maeri, Martyn Charles and Liz gave a quick overview of AsCA. They said that the traffic to the stand had been steady most of the time but not enough to warrant having had a workshop. They weren't sure that this was something that raised our profile but that it was worth going. ACA The conference was busy as usual with a constant stream of users (both new and old) coming by the stand with various questions etc. The one day workshop held the day before the conference opened was attended by approx 80 people and again, feedback from attendees who filled out the questionnaire were extremely positive. From this workshop, there have been two queries from new commercial organisations about purchasing the suite. ECM Martyn tried to have a workshop but it was too expensive. Eleanor asked that Martyn send her the information as she said that it was ridiculous that we were being asked to pay and that she would make a case to ECA if need be. Next year's IUCr - Charles said that we are running a workshop and that we needed to establish what timescales etc. Maeri confirmed that we she had been in contact with IUCr and that they are aware that we wanted to do a workshop. Martyn asked about other conferences (structural biology) that we should be thinking about attending in addition to the ones already listed. It was said that it might have been good if there has been a presence at Galashiels. Phil asked if CCP4 should have a presence at BCA. Martyn said that he went last year and he had a poster, but no stand presence. Christine Cardin confirmed BCA was at Loughborough and was scheduled for the 12th - 14th April 2005. Eleanor asked if it was worth having a one day workshop at BCA and Christine said that she was not sure. The discussion was inconclusive as whether to have the workshop or not. 5. Future CCP4 workshops Maeri There is the possibility of having to additional workshops in 2004/2005 - one in India and one in China. Maeri will liase with the appropriate people (Eleanor for India, possibly Neil Isaacs for China) for contact details in both countries and make the initial introductions. 6. PIMS/LIMS update Chris The PIMS (Protein Information Management System) builds on the work done by MOLE and other projects. These projects have begun to clarify the requirements for a LIMS for protein production. They have also shown that to make a widely applicable system needs a broad collaboration, and will demand stable foundations laid by software project management and software architecture. The BBSRC is still considering the grant application. They have received replies to the comments raised by the referees, which include the point that substantial customer involvement will be required to ensure that the LIMS delivered is fit for the purpose of assisting scientists' work. Chris Morris, who is funded by CCP4, has been working on the project plans, including a risks list and a plan for software quality assurance. He has been working with Dr Susy Griffiths who has begun recording requirements for PIMS. They have met customers in UMIST, Leeds University, and the OPPF. He has been collaborating with CCPN developers on the software architecture. CCPN provides a mechanism for generating java code from a UML model, but it is not fully suitable for PIMS because it does not currently support access control or an audit trail or offer transactional correctness. Over the next few weeks it should become clear whether CCPN will contribute to the implementation effort, or whether this will fall solely on PIMS developers. Anne Pajon (EBI) has contributed to these discussions, and has been collaborating with developers in EMBL and Gif, in work that can be integrated into the PIMS effort. Liz suggested that a design meeting should be set up where Chris would explain in layman's terms as to what the design was intended to do. She suggested that this would be something that could be presented at a one day meeting. Alun asked if Chris could clarify what the situation was with MPSI. Alun said that they were under the impression that they could have MOLE and Chris said they could have it as it last existed. Alun also asked about the situation with the spreadsheets. Tadeusz asked what the project actually was in comparison to LIMS and Chris reviewed what the MOLE system was versus the LIMS system. Phil said that this was replacing the lab notebook and therefore had to be better than the lab notebook. Phil stressed that this needed to be used on a real person to ensure that it has true usability in the lab. Chris confirmed that this was the case and it would happen once the project was at a more advanced stage. 7. DNA and e-HTPX project Graeme Due to time contraints, Graeme was unable to demonstrate how this was to work. He was more interested in dealing with issues that he felt that group might come upon when using DNA and gave a short slide on this. Data management was also discussed and divided into two areas of interest: external (databases) vs. internal (program to program communication). There was also a discussion on the different versions of programs such as Scala. Graeme and Phil agreed to merge their CVS versions. DNA 1.0 will be released before Christmas. Greame has offered to come to install on machines as needed. 8 Molecular Graphics Project Liz Liz gave an update on the MG project. The latest version is available on the web and Liz was disappointed with the level of feedback. Versions available for Linux, OSX and Windows 9. Clipper Kevin Kevin outlined a small suite of Clipper applications for a number of common computation tasks. These are interesting as demonstrations of how to use Clipper, but may be useful in other contexts too. Some of these are more capable than existing software. They are also far better at communicating in a way which should be good for automation: they use a minimum number of arguments, and communicate using a minimum number of formats. But as a result they communicate less well with the existing applications. In addition, they are incomplete - they are not direct function replacements for existing applications, and some bits are not written yet. Kevin does not want to make them replace or interact better with the existing apps, because to do so would break the new simple interactions he has established, and would complicate the currently very simple implementations. cfft - calc map from map coeffs (and stats) cinvfft - calc map coeffs from map cphasematch - match origin/hand and calc phase stats cphasecombine - phase combination and blurring chltofom - convert between HL and phi/fom csfcalc - calculate structure factors (improved sfall) csigmaa - calculate weights from Fo, Fc cmaplocal - calculate local mean and variance maps 10. Ingleton Release Martyn The next major release is known as the Ingleton Release and is scheduled for the end of this year. The major risk to the release being delayed would be the revision to the license. The timetable for the next release is that external collaborators need to send items to CCP4 by the end of the month. There will then be a consolidation phase that will take place during the next month which will allow for small fixes etc. From this point, the release will be dependent on the revised license being available. The license is currently under review with the CCLRC sales contract department who are aware of the time constraints involved with the release. A meeting is currently being set up between the appropriate people involved to move the revision forward. 12. CCP4 Automation Report Charles Charles said that Norman Stein attended Bristol summer school in order to get a basic understanding of crystallography. He has also been working with Graeme Winter on automation and DNA. There is one additional post that needs to be filled which they will be looking to fill as soon as they are able. There will be a automation meeting scheduled for 30 September to coincide with the CCP4 Executive Meeting. 11. Other developers reports None submitted. 12. AOB There was no AOB.