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\centerline{\bf MINUTES OF A MEETING OF WORKING GROUP 2 OF CCP4}
\centerline{\bf WHICH WAS HELD AT YORK University}
\centerline{\bf  on the 26th of September 1990}
\bigskip

\noindent
Present:
\medskip
$$\vcenter{
\halign{#\hfil&\qquad#\hfil\cr
David Rice (Chairman)&Sheffield University\cr
Peter Brick          &Imperial College\cr
Peter Daly           &Daresbury Laboratory\cr
Cameron Dunn         &Bristol University\cr
Eleanor Dodson       &York University\cr
Phil Evans           &MRC, Cambridge\cr
Andrew Leslie        &MRC, Cambridge\cr
Simon Phillips       &Leeds Uniiversity\cr
Jim Raftery          &Manchester University\cr
Ian Tickle           &Birkbeck College\cr
Francesca Young      &University of Glasgow\cr
Kim Henrick (Acting Secretary)&IRC-Cambridge\cr
}}$$
\bigskip


Apologies from Don Akrigg.

\bigskip
{\it 1. The minutes of the meeting of 11th July 1990 were agreed.}
\medskip

{\it 2. Matters Arising}
\medskip
With reference to the post meeting note in the minutes of the 
11th of July, concerning the future of the CCP4BB and the CCP4
programs made available on the Daresbury INFO-SERVER, the Chairman
requested that the secretary ask Paul Griffiths (the Daresbury
staff member in charge of the electronic mail software), make
a formal request for CCP4 to make a contribution to the
conversion of the mail software from the GEC system to a SUN system,
and that WG2 recommend that WG1 follow up such a request.
\bigskip

{\it 4. 1991 Study Weekend}
\medskip
Phil Evans presented to the meeting a draft announcement for this
meeting, together with a draft programme of the speakers and their 
talk titles. Both Phil Evans and Andrew Leslie, as the meeting organisers,
indicated that there was still some time available for other speakers
to be invited. For a general talk on heavy atom derivatives, Eleanor
Dodson suggested Professor Huber to talk on the chemistry of heavy atom
derivatives and for a Hamburg contribution from Keith Wilson. D. Carvin
(from Birkbeck) was suggested as a speaker on his heavy atom data base.

It was put to the meeting that George Sheldrick was looking for
data sets to try out new Patterson search and direct methods programs
for his presentation at the meeting. 

For the case studies section of the meeting, suggestions for contributions
were requested from the members of the meeting. Simon Phillips suggested
that the experience at Leeds with the use of a number of program packages
in processing data could form the basis of a talk, pointing out the
differences and the features of these program suites.

A brief discussion followed on the budget, and the meeting left the details
of this to be worked out between Phil Evans and David Brown of Daresbury
Laboratory, considering that with a sum of 15,000 pounds possibly 
between 100 and 140 people could be subsidised for both the fee and 1 night
accommodation.


\bigskip
{\it 5. Collaboration between the ESF/Hamburg and NSF/San Diego Groups
with the SERC/CCP4}
\medskip

Phil Evans gave a brief summary of the meeting held in Bischenberg
(on the 31-7-90) between CCP4, ESF and NSF workers. Lynn TenEyck,
representing a group of researchers from UCSD, SDSC and RISC, who
hold a substantial grant from the US - NSF, made an offer of resources
in people towards a protein crystallographic package of programs. 
He was working under the restraints that he had to show progress
within a two year timescale and was keen on cooperation with CCP4.
The Chairman presented to the meeting a copy of a letter he had 
received from Lynn Ten Eyck formally outlying an offer of cooperation.
Peter Daly also presented to the meeting copies of electronic mail
he had had with the San Diego group over CCP4 development work.
Included within this area of cooperation, the ESF had already paid
David Wild (from the EMBL Heidelberg, as part of the EACBM) to visit
Ten Eyck to discuss an X-windows menu driven interface to the CCP4
programs.

The main points discussed were in (i) software maintenance tools,
(ii) testing before distribution, and 
(iii) control of distribution of finalised
programs from Daresbury Laboratory as the MASTER site. 

There was also a discussion on graphics standards, with the acting secretary
suggesting that with the change to Unix, and the adoption of X-windows
that both postscript and PHIGS on X, PEX, that this software will
become so widely available that CCP4 can readily adopt these as a
graphics standard and do away with any in-house standard, especially
with PostScript Laser printers becoming the normal graphics output device.

Phil Evans pointed out that any new software and algorithms produced
by the San Diego group would be put in the public domain, with the NSF
funded group agreeing to CCP4 through Daresbury's INFO-SERVER acting as
a clearing house, once details had been agreed. Towards this end the
NSF funded groups had some funds available to contribute towards a two
exchange between San Diego and UK groups.

The NSF groups were also offering a major contribution in the way
of documentation. Eleanor Dodson suggested that experienced users
of programs be asked to go through typical output files and
remove, highlight, and direct to summary files lines of output
that were respectively, out of date, essential and non-essential output.

The Chairman asked that a log be made of what programs were actually
being used and what programs were no longer required, with the view
of making a priority list of programs to be updated.

In summary the Chairman asked that suggestions for cooperation
with other groups be sent to himself and he listed the following
as possible areas of program tidying;

(i) Control of input/output, directed towards A4 output, highlights
and summary files rather than all or nothing to a log file.
\smallskip
(ii) Test data sets be accumulated at Daresbury, together with
coordinates and that these be distributed with the CCP4 suite.
\smallskip
(iii) List programs in use, with priority
\smallskip
(iv) Investigate tools for windowing, (NOTE: users are directed to
John Campbells three volume Daresbury documentation set on XDL\_VIEW,
outlying his set of view-object routines based on the public domain 
XVIEW, which have been used in the Laue suite of programs.)
\smallskip

Of relevance to a re-working of the input/output of CCP4 programs 
is the implementation of MTZ data files, replacing LCF files.
Phil Evans summarised the current state of the MTZ subroutine
library. There were problems with speed of the programs with
multi record batch header files and Sandra McLaughlin was rewriting
the core of the MTZ file handling routines to replace all of
Jan Zelinka's header function routines. The acting secretary
suggested that Peter Daly rewrite diskio.for with C, as a way of
simplifying the levels of subroutine calls (both for LCF and the 
new MTZ subroutine library).

Sandra McLaughlin was to visit Cambridge in November to finish
this work and there will be a meeting in Hamburg in December
to discuss the CCP4/ESF cooperation over MTZ and X-windows.

\bigskip
{\scl A date for the next meeting was set for Wednesday the 9th of 
January 1991,
at Birkbeck College, for 11-30 am.}
\bigskip
\medskip
\centerline {K. Henrick}
\centerline{(Acting - Secretary)}                 
\bye