\documentstyle[a4,11pt]{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} \textwidth 14.0cm \oddsidemargin 0.0cm \evensidemargin 0.0cm \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 HELD AT YORK ON 14th DECEMBER 1993 \end{center}\vspace{5ex} \noindent{\it Present:} \noindent \begin{tabular}{@{}l@{\hspace*{2em}}l} \\ David Rice (Chairman) & Sheffield University \\ Phil Evans & MRC, Cambridge \\ Sue Bailey (Secretary) & Daresbury Laboratory \\ Don Akrigg & Leeds University \\ Peter Daly & ESRF Grenoble \\ Eleanor Dodson & York University \\ %Cameron Dunn & Bristol University \\ Paul Emsley & Glasgow University \\ Sheila Gover & Oxford University \\ Paul Holden & Bristol University \\ %Rod Hubbard & York University \\ Peter Keller & Bath University \\ David Love & Daresbury Laboratory \\ %Sandra McLaughlin & Hamburg \\ %Simon Phillips & Leeds University \\ Jim Raftery & Manchester University \\ %Lindsay Sawyer & Edinburgh University \\ Ian Tickle & Birkbeck College \\ %Jan Zelinka & York University \\ David Waller & Leeds University \\ %Garib Murshuolov & York University \\ %Alan Wonacott (Industrial rep) & Glaxo \\ Steve Yewdall & Edinburgh University \\ Ian Clifton & Oxford University \end{tabular}\vspace{2ex} %\noindent{\it Apologies:\/} \section{Minutes of the previous meeting and matters arising} The minutes of the meeting held on September 30th, 1993 were agreed. The chairman noted the various actions on people in the minutes and checked that these had all been carried out. Dave L. confirmed that a new version (2.2) of the suite has been announced. Dave Waller said that this compiles OK on alphas now. There had been a problem with buffer flushing but a work around had been found. Don had mentioned the problem to DEC but no help was expected. The size of arrays in the distributed version of Amore has been reduced to help people compile and link the program but Eleanor said this had led to complaints that the arrays needed increasing for many proteins. The answer was for people to get more virtual memory. Sue confirmed she had sent a letter to all industrial groups asking for feedback on the CCP4 suite and pricing structure. As the letters were only sent the previous week there had been no replies. \section{ Study Meeting '94 } Sue handed out copies of the programme, and it was noted that David W's name was misspelt. No other changes were suggested. The chairman asked about various aspects of the meeting. David W. reported that he had visited Chester College and the facilities looked fine. There are 334 delegates, and the lecture theatre easily seats that number. There is no choice in the catering except the menu for the dinner. There is to be CCTV to the foyer and to a smoking room. Sue and David W. had been through the applications for bursaries. Registration and accomodation costs had been given to all UK students and postdocs applying for it. Young European scientists had also been given travel costs. Sheila Gover raised the question of children not being allowed on campus, and pointed out that this could cause difficulties. The secretary agreed to look into this and see if anything could be done. \section{Finance} The secretary explained the budget for 93/94 (see attached sheet). The income was from 3 sources: the ccp4 grant, commercial receipts and money carried over from the previous year which would be enough to cover the costs of the last study weekend (also carried over). The expenditure was split between travel costs (for committee meetings) disc and software to help the Daresbury staff, and the study weekends. There were stiil outstanding debts in the 92 meeting account which have been paid, and the costs of the 93 weekend have been paid except for the costs of the proceedings. 34K has been allocated for the 94 meeting (13K direct subsidy, 8K to subdidise UK students and 13K to subsidise european students). The estimated costs for the rest of the financial year (to april) are also given - this includes money allocated to pay a person (Hugh Savage, York) to convert the output of programs to provide extractable information for Cif files. The expenditure for the year amounts to 20K less than the income assuming no further income this financial year. Sue suggested that some of this be spent on an Alpha workstation to help the installation and distribution of the vms version of the suite. A tender had been written for a basic Alpha workstation plus peripherals. There was discussion on the usefulness of the alpha at Daresbury and it was agreed that it was worthwhile if it helped the Daresbury staff. Don asked about the peripherals - Sue said an exabyte drive and TK50 drive had been tendered for. The need for a TK50 drive was questioned. Recent tape requests would be checked to see whether a TK50 drive is needed. Four companies had agreed to be invoiced next financial year, instead of this and the EC grant (13K) to subsidise european students would be paid into next years budget. Ten companies had taken the suite under the conditions agreeing to pay an annual licence fee. So the prospects for the 94/95 finances and future years looks good. Phil asked if CCP4 would pay for and produce 60 copies of the 93 proceedings for distribution at the Cambridge/EMBO data processing course and this was agreed. Sue suggested raising the registration fee at future meetings in order to cover the catering costs (this year the two are approximately the same) and this was discussed but no decision was made. \section{Advert for another post at Daresbury} The chairman checked the expected annual income (50K+) and agreed that this could be expected to cover the running costs of ccp4 (8K), the study weekend (20K), and an extra person at Daresbury (25K) if Daresbury were prepared to act as guarantor. Sue thought this very likely and handed out copies of a provisional job advert for the extra person (see attached sheet). This was generally agreed with any changes to be notified to Sue ASAP. Daresbury's position would be known the following week and if positive the position would be advertised in January. \section{Prof. Hirayama - views on CCP4 in Japan} Sue told the committee that she had received a visit from Prof. Hirayama, Tokai University in Japan. Pro.f Hirayama worked at Imperial College for a period. He is interested in the progress of CCP4 which is increasingly used in Japan by academic and commercial institutes. However, many of the Japanese users are not expert crystallographers and found the suite rather complicated. Prof. Hirayama had been asked to set up a meeting in Japan (probably in 1995) to train/inform Japanese protein crystallographers and he is keen to invite someone from CCP4 to attend and talk about the suite. Sue had agreed that it would probably be possible for one or two people to go to Japan, and suggested that as well as a talk a short workshop/demonstration of the programs might be useful. Sue told Prof. Hirayama about the CCP4 study weekends in England and gave him copies of recent proceedings and a copy of the manual. Sue felt that the views of the Japenese probably also reflect those of many Americans who find the suite rather complex. The committee agreed that it was useful to know how groups were using the suite and the types of problems they were having. It was agreed that there would probably be someone willing to visit Japan to talk about CCP4. \section{Installation system and version numbers} Dave L. said that he wanted to back out of a couple of decisions he had made. He wanted to change the installation procedure, so that he no longer distributes a makefile for all possible systems, just one known to work on SGI which the users would have to customise themselves. He also wanted to scrap version numbers as keeping the revision control system and releasing minor versions so frequently meant a lot of work, and was too much for a single person to handle. Programs etc could still be date stamped. Differences for `patch' would no longer be involved. The ftp area would be updated every few weeks with the current version. There was a long discussion on this topic. Eleanor asked if this meant getting rid of configure, which people like. Dave L. said yes, that he gets a lot of complaints about it and that he thinks it raises peoples expectations. Ian T. asked exactly what would the differences be if Dave L. did change the installation and version numbers. Jim R. wondered if it might create more problems to get rid of the version numbers - at least at present it is possible to check if people are using the current version. Maybe have less frequent versions - Dave L. thought this would be great but it would not deal with all the bugs. Several suggestions were made to reduce the workload at Daresbury. Eleanor asked about the procedure Dave L. followed for making changes at Daresbury. Sue hoped that things might be better when an extra person is taken on (see above). Sue also agreed to find out what systems were used by groups in the UK (and elsewhere) so that if people have problems with installation they can be pointed to someone else with the same system. The chairman summarised the position: although the installation procedure and version stamping were highly thought of and had led to a much better organisation than previously, they obviously create more work than the Daresbury staff can handle, and it should be left up to the Daresbury staff to proceed as they thought best. Dave R. also took this opportunity to say that Dave L. had done an excellent job getting the suite into a good shape and that his work was appreciated. ACTION: Dave L. and Sue. \section{State of programs} Alpha vms. Ian Clifton asked if anyone had tried using the machine stamp on the alphas as this had caused him some problems. Dave L. said he thought this was fixed in the latest version. Xdlview should be obtained from Daresbury - Phil will not distribute it any more. Hklview, Ipdisp - Phil is happy for these to be distributed with CCP4, but they are presently in a rather complicated form. Dave L. said this did not matter as they would be kept in a separate directory. There is a problem running these programs on some machines which carry different fonts, and so the user has to make changes. David Waller said there seems to be a problem with the Xwindows stuff which stops it being used on the alphas. Scala. Phil said there were still a few problems with Scala and it should not replace rotavata just yet. Also, it has very large dimensions and this will give problems on some machines (as amore) so rotavata would have to be retained. Eleanor said that Scala was very good for merging high and low resolution scans. Eleanor suggested that truncate should be able to output $I$ and $\sigma I$ and Phil agreed to look into this. ACTION: Phil. \section{Any other business} Dave L. offered id's on his workstation to members of the committee. He also said that they could pick up the most recent (ie under test - not on ftp area) versions of the programs from \$cprog and \$clib. Eleanor said that it is now possible to use protin/prolsq for nucleic acids, and also with carbohydrate groups. She intends to write an article for the next newsletter about this. Eleanor wants to push the use of the free R-factor (now implemented in SFALL). She has found it to be a very sensitive way to monitor the refinement. In particular to tell you whether a lower R-factor is meaningful when the number of parameters is increased. Sue asked whether Havecs and Rsearch should still be supported programs. Rsearch - yes as it is the only program with this function. Havecs has really been replaced by Vectors, except that the output from Havecs goes straight into Mlphare. If the output of Vectors was made to do this, Havecs would be redundant. Dave L. said he would distribute a list of all the supported programs - could people let him know if any were redundant. Sue to ring Janet Thornton and clarify position over distribution of Procheck. Victor Lamzin is distributing a version of CCP4 (often not up to date) with his ARP program. He should be asked not to do this - just let people know how to obtain versions from Daresbury. Further effort should be made to persuade him to put ARP into CCP4. Phil said Jan Peter Abrahams is writing an averaging program to handle more than one type of domain. Eleanor asked if anyone had experience with Prism - Kim Kenrick had tried to use it but had problems with the Fortran/C interface. Peter Keller is also trying to use Prism. He has been in touch with the developers who are using an LCF version of CCP4 - they are currently replacing the LCF programs with their own programs. \section{Venue and date of the next meeting} The next meeting was set for Wednesday, March 16th 1994 at Birkbeck College \mbox{11--30~am}.\vspace{2ex}. Please bring suggestions for the next study weekend. \noindent ---Sue Bailey (secretary) \end{document}