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\begin{center}
\large\bf MINUTES OF THE WORKING GROUP 2 \\MEETING OF CCP4   \\
\large\bf HELD AT BIRKBECK COLLEGE ON 17th OF MARCH 1993
\end{center}\vspace{5ex}
 
\noindent{\it Present:}  

\noindent
\begin{tabular}{@{}l@{\hspace*{2em}}l}
\\
David Rice (Chairman)           & Sheffield University  \\
Eleanor Dodson                  & York University       \\
Phil Evans                      & MRC, Cambridge        \\
Sheila Gover                    & Oxford University     \\
Peter Keller & Bath University \\
David Love (Acting secretary)             & Daresbury Laboratory  \\
Sandra McLaughlin & EMBL, Hamburg \\
Andrew Quick & ULCC \\
James Raftery                     & Manchester University \\
Wojtek Rypniewski & EMBL, Hamburg \\
Lindsay Sawyer                  & Edinburgh University  \\
Ian Tickle                      & Birkbeck College      \\
David Waller                  & Leeds University \\

\end{tabular}\vspace{2ex}

\noindent{\it Apologies:\/} Don Akrigg, Peter Daly, Kim Henrick

\section{Minutes of the previous meeting}

The minutes of the meeting held on January 7th, 1993 were agreed, but
note that the circulated version was inadvertently dated `1992'.

\section{Matters arising from the minutes}

\begin{itemize}
\item David Rice raised the matter of the letter from Rigaku which had
  been discussed at the Working Group~1 meeting and asked for copies
  of the correspondence to be circulated (attached).  He noted the
  rather odd reply from Rigaku and wasn't happy with the WG1 decision
  on the matter, wanting it discussed by WG2.

  There was some discussion of the pros and cons of what Rigaku were
  proposing.  Sandra pointed out problems with the {\tt mosflm}
  distribution by Rigaku.  Eleanor wasn't happy with the proposal and
  queried what the advantage to us would be.  Lindsay wondered whether
  Rigaku would raise their price as a consequence.  It was agreed that
  distribution of CCP4 must be kept central (from Daresbury) but there
  was no objection to David Rice getting back to WG1 for
  reconsideration of the matter providing that any offer was made on
  the same terms to other interested firms who might regard
  CCP4-compatibility as a selling-point.
\item There had been no response from Akiba (who had queried his
  status as commercial or otherwise).
\item Andrew Quick was attending this meeting, as invited by Ian
  Tickle.
\item Finance: The question was raised whether there was sufficient
  finance to cover the next study weekend in view of poor income.  This
  will depend on commercial contributions during the year, but there
  should be a carry-over of $~$\pounds10k this year, at least.
\item Regarding sources of numerical analysis expertise, Dave Love
  had discovered an appropriate Usenet newsgroup, {\tt
  sci.math.num-analysis} which might be of interest to those with
  Usenet access.  Otherwise Dave can post proxy queries there.
\item A document from Dave with suggestions concerning documentation
  is attached.
\end{itemize}

\section{Secretary replacement}

Sue Bailey (Manchester) had been appointed and was due to start at
Daresbury `at the end of April'.

\section{Study Weekend '94}

Topics for the '94 study weekend were discussed.  The list of past
topics was reviewed---thanks to a list provided by David Waller---to
see what might be ripe for recycling.  Suggestions included
`Computational aspects of data reduction/phasing', comparison with
NMR/structures in general, Keith Wilson's suggestion at WG1 related to
the EC 3D validation collaboration (Eleanor said this should be
considered next for '95 rather than '94).  There were suggestions of
collaboration with CCP11 or CCP13.  A suggestion `From first map to
final model' due to Simon Phillips was eventually adopted.

Suggestions were made for organisers, who would be approached by David
Rice in the absence of immediate volunteers.  Lindsay outlined what
the organisation involved: the worst of the logistics were handled by
the Daresbury conference office and the organisers mainly had to make
unofficial contacts with speakers and write letters of thanks etc.;
this year's had involved four afternoon meetings.  Various suggestions
for speakers and talk topics were made which would be passed to the
eventual organisers.  It was felt, in particular, that it was
important to get Alwyn Jones.

It was pointed out that the first notice of the meeting must make
clear the eligibility for financial support.  Support arrangements
this year seemed to have worked satisfactorily---complaints seemed to
be internal to groups only.  Concern was expressed that the organisers
had been pressurised into two extra talks and the need was felt to cut
down on the number of talks.  It was felt that there was a place for a
`zany' talk.  There had been noticeably little
discussion after the talks this year for reasons that weren't clear.

There was considerable concern about the venue.  It was felt that the
Lord Daresbury was inappropriate, largely because of the lack of a
proper lecture theatre with particular problems with the projection.
The cost also seemed to be going up and the meals were disappointing.

Alternative venues are constrained if the Daresbury conference office
are to organise it, as we would probably want.  The Daresbury lecture
theatre is restricted to 160.  Moving to a university would mean
someone else would have to be found to do the organisation (some
universities might have facilities for this) and would mean a change
of date, with possible clashes with other meetings.  The eventual
suggestion was to try for Chester College on the weekend of January
7/8, organised by Daresbury.  Other suggestions were Liverpool or
Manchester (if Daresbury were prepared to take on venues there) and
Aston and Keele universities.

\section{Macromolecular CIF format}

A discussion was held about the macromolecular CIF format (intended to
replace the PDB format for coordinates) following Paula Fitzgerald's
presentation at the study weekend.  New dictionary entries were needed
soon.  There was an up-coming meeting about CIF at York and Eleanor
would circulate a request for comments via the CCP4BB mailing list.
It was suggested that we should get hold of a machine-readable copy of
the current proposal from Paula.

It was pointed out that symmetry is important in CIF\@.  David Rice
felt the need to rationalise sequence numbering---a standard is
needed.  There was some disquiet that the format will soon be set in
stone without adequate trials.

The question was raised of whether CIF should be adopted by the CCP4
suite.  CIF is an archive format and we don't necessarily need it as a
working format.  Using CIF would involve building a subroutine library
specific to macromolecules and probably adding calls to extract the
extra information provided by CIF rather than necessarily throwing out
the current {\tt rbrook}\slash{\tt wbrook} routines.  It was expected
that CCP4 would eventually use CIF as a working format.


\section{Andrew Quick's offer of help}

Andrew is interested in parallelising/vectorising crystallographic
codes.  The meeting was grateful for his offer of effort, but it was
felt that this was not relevant to the CCP4 codes at present on modern
computers.  However, it was suggested that such work on {\tt X-PLOR}
and {\tt SHELX} would be valuable for the community if the results
were generally available, for instance, on the ULCC system and he was
encouraged to pursue this.

\section{Any other business}

\begin{itemize}
\item Phil Evans expressed concern that technical problems tend to
  fall off the end of WG2 meetings and suggested that there should be
  extra meetings for technical discussions.
\item Phil pointed out that an ESF working group meeting should be
  organised (by Sandra) at the Como conference in May.  (The
  membership is ad hoc.)  Sue Bailey should attend, as should Jan
  Zelinka to talk about his {\tt lzdb} `laboratory database' and
  graphical interface---this should be demonstrated.  User interfaces
  are important and their production is hampered by lack of
  consistency with keywords; this aspect needs thinking about.
\item David Rice was unhappy that recent agendas had not contained
  many items which were subsequently discussed under AOB at meetings
  and asked for the secretary to make sure that items for discussion
  were placed on the agenda.  There should be a standing item `state
  of the programs'.
\item Gideon Davies was upset that his contribution to the '92 study
  weekend proceedings had not been included and had asked for it to be
  included either in the '93 proceedings or the next CCP4/ESF
  newsletter.  The meeting agreed that it should go in both.
\item Dave Love was unhappy distributing the current version of {\tt
    mosflm} which includes LCF versions of programs like {\tt
    abscale}---installing it had caused chaos at Daresbury.  He should
  discuss it with Andrew Leslie.
\item Dave Love raised the question of copyright on programs and said
  he would like to have documents from program authors explicitly
  giving CCP4 distribution rights where this was possible.
\item Working group members might like to know that the `M' and `T'
  from MTZ---Sandra McLaughlin and Howard Terry---are engaged, with a
  wedding scheduled for November.
\end{itemize}

\section{Venue and date of the next meeting}

The next meeting was set for Wednesday, June 16, 1993 at York
University, \mbox{11--30~am}.\vspace{2ex}

\noindent --- D. Love (Acting secretary)
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