\documentstyle[a4]{article} \headheight 0mm % No header text \headsep 0mm % No distance between header and body of text %\parindent 0mm % No paragraph indentation %\parskip 5mm % Size of gap between paragraphs \addtolength{\textheight}{.5in} \begingroup\makeatletter \def\section{\@startsection{section}{1} {\z@}{-2.5ex plus -0.5ex minus -0.1ex}{0.5ex plus 0.1ex}{\reset@font\bf}} \endgroup \begin{document} \begin{center} \large\bf MINUTES OF THE WORKING GROUP 2 \\MEETING OF CCP4 \\ \large\bf HELD AT YORK UNIVERSITY ON 16th OF JUNE 1993 \end{center}\vspace{5ex} \noindent{\it Present:} \noindent \begin{tabular}{@{}l@{\hspace*{2em}}l} \\ David Rice (Chairman) & Sheffield University \\ Sue Bailey (Secretary) & Daresbury Laboratory \\ Peter Daly & ESRF Grenoble \\ Eleanor Dodson & York University \\ Cameron Dunn & Bristol University \\ Paul Emsley & Glasgow University \\ Phil Evans & MRC, Cambridge \\ Sheila Gover & Oxford University \\ Paul Holden & Bristol University \\ Rod Hubbard & York University \\ David Love & Daresbury Laboratory \\ Sandra McLaughlin & Hamburg \\ Simon Phillips & Leeds University \\ Jim Raftery & Manchester University \\ Lindsay Sawyer & Edinburgh University \\ Jan Zelinka & York University \\ Dave Waller & Leeds University \\ Garib Murshuolov & York University \\ Alan Wonnacott (Industrial rep) & Glaxo \\ \end{tabular}\vspace{2ex} \noindent{\it Apologies:\/} Ian Tickle \section{Minutes of the previous meeting and matters arising} The minutes of the meeting held on March 17th, 1993 were agreed, except that Cameron Dunn and Paul Holden had been omitted from the list of attendees. The chairman noted the comments of point 7 of Any Other Business and asked for technical items to be included in the days meeting. The subjects of Alpha-VMS (Dave Waller) and portable files (Phil) were raised as matters needing discussion. \section{1994 Study Weekend} The chairman confirmed the date and venue of the meeting as the 6th and 7th January (Thursdays/Fridays) at Chester College. The Chester venue is not available for the usual Friday/Saturday. Rod Hubbard and Dave Waller distributed details of which speakers they had asked to the meeting and the status of their replies (see enclosed sheet). Rod and Dave summarised which speakers had already accepted and which speakers they had been unable to contact. Rod asked for comments on some of the suggested speakers and more suggestions for speakers---particularly UK speakers as there were not many of these so far. Eleanor felt that we needed someone to speak on real space averaging, possibly Gerard Kleywegt who works with Alwyn, Jonathan Grimes who gave a good talk on this topic at Como, or Janet Smith or Fred Vellieux. Phil agreed with the suggestion of Randy Read to talk on phase combination and partial structures and this was generally agreed. Paul Emsley thought it was important to have someone speak on maximum likelihood methods and suggested Charles Carter. There was some discussion on this and it was agreed that Eleanor would approach Charles Carter about either him or his student giving a talk. Other possible topics were modelling of disorder (Pete Gros? / Axel Br\"unger?)\ and the idea of bias in a structure and how to avoid getting the structure wrong. It was agreed that Lyle Jensen would be good to give a general talk on refinement including the historical perspective and that David Blow should be asked if Lyle was unable to do this. It was felt that the proceedings are an invaluable part of the meeting and are used as reference books in many labs, but it is important that they be published as soon as possible after the meeting. The formal invitation letter to speakers should notify speakers that they are expected to produce a contribution for the proceedings. Articles for the proceedings should be handed in at the meeting itself, but if speakers want to modify their contribution in the light of the meeting they would be allowed extra time.\\ ACTION Rod, Dave W. and Eleanor. \section{Status of '93 Study weekend proceedings} The secretary described the current situation: twelve of the expected 18 contributions had been received and the next deadline for contributions was the 19th June. Lindsay asked for details of the contributions not yet received so that he could send reminders out and the secretary agreed to supply this information by e-mail the next day.\\ ACTION Sue and Lindsay \section{Further developments on promoting CCP4} David Rice summarised the situation to date: Rigaku had approached CCP4 asking if they could distribute the suite with their hardware and a negative reply was sent from WG1. However we have now come up with a set of guidelines for hardware manufacturers to promote CCP4 and its compatibility with their products. A draft letter has been written to be sent to all protein crystallography diffraction hardware manufacturers and distributors. A copy of the letter was circulated and agreed. The secretary had written a similar letter advertising the updated CCP4 suite to companies who are already using CCP4. The terms under which the suite is offered have been changed slightly in order to encourage companies to contribute on an annual basis. The suite is offered for \pounds5,000 per annum if the company agrees to have an update each year. But the charge is \pounds10,000 if only a single or irregular updates of the suite are taken. Alan Wonnacott looked at the letter and it will be sent out in the near future.\\ ACTION Sue. \section{Finance} The secretary summarised the financial position for the year 92/93: The \pounds8k income from SERC had been spent on travel, mainly to WG meetings. Income from industrial receipts (\pounds14k) and carried over from the previous year (\pounds10k) would be used to pay for the '93 study weekend (expected cost \pounds20k). Income from industrial receipts for the year 93/94 was already looking very healthy. Money for 3 copies had already arrived and another 3 invoices had been sent out. Two companies had agreed to annual updates (Glaxo UK and Zeneca) and would be invoiced later in the year. Three more companies are interested in the suite. At \pounds5k per copy this suggests that income is likely to exceed \pounds40k this year. The proposal to the EEC human capital and mobility scheme had also been successful, although a formal notification is not expected until September. Informally we had been told to expect 50K ecus over 3 years. At approx 0.8 pounds to the ecu this would give an extra \pounds12k per year. This money is to cover the travel, registration and one nights accommodation costs of young European scientists, and to pay for the costs of publishing the Proceedings. Given this increased level of income the secretary felt there should be some discussion of what to spend the money on. Possibilities are increasing the level of support for the study weekend (but this would happen anyway with the EEC grant), hardware and software, or paying someone to help on CCP4 business. Dave L.\ mentioned that there was some code-checking software that he would like to buy. Another possibility was to pay students/postdocs to answer queries to CCP4, but Eleanor thought that incoming queries were at a high level and not trivial to answer. Eleanor suggested holding a documentation workshop---improving the documentation should eventually reduce the number of queries. She suggested holding it in the computer science teaching lab.\ at York which could be hired out of term time. It was agreed that the secretary should look into holding a workshop in September. Although the secretary thought this was a bit soon it would be the only possible time at York this year. The secretary noted that the accounting system at Daresbury requires that all money is spent by the end of the financial year or it is lost. Although CCP4 has managed to carry forward small amounts of money in the past this is becoming more difficult and if CCP4 income is to be kept at Daresbury then expenditure should match income.\\ ACTION Sue. \section{State of Programs} \begin{enumerate} \item{} VMS Libraries. Dave Love proposed getting rid of the VAX assembler routines as they are unmaintainable, appear to have some bugs and will not compile on Alphas. Also, the move to portable binary files could not include VAXes if these routines are kept. The C code which replaces these routines is 2-3 times slower to do the same thing (file IO). There would be a need for a C compiler on VAXes but there is a free version available. There was general agreement that Dave should go ahead and standardise the VMS libraries. There was some discussion about running CCP4 on Alpha machines. Sheila said several programs had been compiled and tested on Alpha/VMS systems at Oxford with no problems and CCP4 is up and running on Alpha/OSF systems at Uppsala. However, Dave W.\ reported there were some problems at Leeds. \item{} Version 2.2. Dave is aiming to have version 2.2 of the suite available by the end of July. But he mentioned he was not happy with the documentation especially the example files given in the documentation which were not up to date. It was agreed that each person on the committee would read and check the documentation for 2--3 programs and get the results back to Dave during July. The secretary would organise this. It was agreed that the /doc directory documentation would be used and that the documentation would be obtained from Daresbury to ensure it was the most recent version. ACTION: Sue and all committee members. \item{}Future developments. In the immediate future (ie., the next release) it was planned to have the portable binary file format working. Eleanor brought up the change to CIF format from PDB\@. The new format would contain more information than PDB files and maybe one way of getting this information into the files could be via Jan Zelinkas' \$summary in Xloggraph. Phil brought up the problem of how to flag a piece of data which is missing in the MTZ and atom files. At the moment, missing values are set to zero, for example, if the phase for a particular reflection is missing it is actually included as zero, but this is inaccurate as zero is a valid number for the phase. The best way of coping with this would be to set missing values to a `magic number'. To do this would require two new functions in MTZLIB---one to put magic numbers into the file and another to test for magic numbers. The use of magic numbers could then be buried in the subroutines and need not be worried about by the program writer. It was suggested that Sandra should produce the two new routines for MTZLIB. ACTION: Sandra \end{enumerate} \section{ESF Working Group 2.1 meeting} This was held in Como and was well attended and included people such as Alwyn and Morten who are involved in program development. The main points from the meeting were the need for portability of binary files, better programmers documentation for CCP4 libraries and standard image files. Sandra---It was asked at the WG what parts of CCP4 were public domain for people to use as they wished. Sandra thought that the libraries came into this category. Dave Love suggested that all files should have a copyright notice attached and that CCP4 should get all program authors to agree, in writing, to CCP4 having non-exclusive copyright of their program. However, Phil thought this was not feasible and that the programs are and should be public domain software. \section{Any other business} The secretary sent round a draft copy of a short paper on CCP4 to be submitted to Acta Cryst D. She asked for any comments to be forwarded to her as soon as possible and for examples of recent structures solved using CCP4 programs to be included. A request was made for a short research project for Dave Love to work on. This should be a discrete piece of work which would involve using CCP4 programs. Examples might be refinement of a mutant structure, processing a derivative dataset to give phases. It was agreed the secretary would coordinate finding a suitable project. Referencing CCP4 programs---it should be made clear in the documentation that users need to reference both CCP4 and the program author (if appropriate). \section{Venue and date of the next meeting} The next meeting was set for Thursday, September 30th, 1993 at Birkbeck College, \mbox{11--30~am}.\vspace{2ex} \noindent ---Sue Bailey (secretary) \end{document}