Computing Commission Report 2000

[Crystallographic Computing Commission of the IUCr Homepage]

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This summer I was elected Chairman of the IUCr Computing Commission. At our first Committee Meeting in Glasgow we said we hoped that the new Computing Commission would try to play an increasingly active role in world wide crystallography. Lachlan Cranswick, Secretary, has remained as hyper-active as ever, and now seems to be in two places at once.

I. EUROPEAN CRYSTALLOGRAPHIC ASSOCIATION CRYSTALLOGRAPHIC COMPUTING SPECIAL INTEREST GROUP

In August I helped out at the First Intensive Course of the French Crystallographic Association, in Toulouse. While there, Profs Giacovazzo and Lecomte tried to persuade me to undertake the creation of a Crystallographic Computing Special Interest Group (SIG) within the new European Crystallographic Association.

After e-mail contact with many colleagues in Europe, it seemed that there was sufficient support for the SIG. Lachlan posted the draft proposal on the web, but in case anyone missed it, these are the essentials. The rules for setting up a SIG require:

a: 4 Proponents, who must be council members.

Frank Allen (UK), Jindrich Hasek (CZ), Claude Lecomte (F), Margareta Zehnder (CH)

b: 2 or more Promoters.

Davide Viterbo, Claude Lecomte, Lachlan Cranswick, Sacha Urzhumtsev, David Watkin

c: Founder Members.

An initial list of about 20 Founder Members was compiled, mostly from my friends and relations. We have tried to use e-mail lists to contact a wider audience, but this has not been easy except in the UK, where Stephanie Harris has things very well organised.

d: A document setting out the aims of the sig.

Aims of the Crystallographic Computing SIG

The principal aim of the Crystallographic Computing SIG is to promote an active and vigourous crystallographic computing community. It can achieve this by:

1 Organising microsymposia at every ECM

2 Participating at other meetings and micro-symposia.

3 Participating at Schools

4 Seeking opportunity to raise crystallographers awareness of the importance of continuing software development.

5 Seeking opportunity to introduce young crystallographers to software development.

6 Encouraging diversity in crystallographic software development, and encouraging software users to be adventurous and open-minded.

7 Providing support and assistance to each other.

e: Preliminary Rules for the sig.

I proposed the following:

1 The Name shall be:

' Crystallographic Computing Special Interest Group'

2 The Initial Officers shall be:

Davide Viterbo - Acting Chairman

David Watkin - Acting IUCr Computing Commission Representative

A.N. Other - Acting Secretary (to be chosen by Viterbo)

3 The Initial Officers shall be responsible for organising an Inaugural Session at the ECM in Nancy, 2000. The Agenda for that session shall include:

Make up of Committee

Chairman

Vice-Chairman

Secretary

Number of Ordinary Members

Period in Office of Officers

Election of Officers

Activities of SIG

Microsymposia at ECMs

Web pages

Software presentations and evaluation

Establishing a software competition and prize for 'young' crystallographers.

Software 'Fairs'

f. Plans for first meeting.

Gianluca Cascarano (Bari) has agreed to chair a microsymposium at Nancy.

II. PRIMARY CRYSTALLOGRAPHIC DATA BASE

A long overdue activity, which the Commission talked about in Beijing, 1993, is the creation of a data-base of primary crystallographic data. The old X-RAY program suite included test data, which were intended to assist in the re-implementation of X-RAY on new computers. The inclusion of data from rare space groups was also invaluable during the initial development of CRYSTALS. For a while George Sheldrick made available data sets for structures which (at the time) were difficult to solve, and Carmelo Giacovazzo has a similar data base which his group use for evaluating changes in SIR.

The IUCr Computing Commission should turn its attention to this now. We do not see that it will be very productive if we just invite folk to send us data sets willy-nilly. We will either get nothing, or a great flood of numbers whose use may not be evident. We therefor propose the following plan:

1 Identification of the roles of the data base, for example

a - high quality data to facilitate the validation of software

b - Data with know defects to enable evaluation of the consequences, and assessment of corrections.

c - Data to be used in education and training

d - other suggestions.

2 Identification of people able to collect/assess data sets in each category. Data sets may include:

a - raw images from area detector (CCD or image plate) diffractometers

b - Data sets measured from the same crystal on the same machine.

c - data sets measured from the same crystal on different machines.

d - data measured from different crystals of the same material (Eric Gabe has experience of this)

e - data measured with deliberate errors (eg massive crystals, minute crystals, very short exposures, mis-centring etc)

f - synthetic data with exact 'errors'.

g - difficult structures to solve

h - difficult structures to refine

The Computing Commission will welcome any comments on this project, or on any other activities it is (or should be) involved in.

David Watkin

david.watkin@chem.ox.ac.uk

Please feel free to email any queries to: a.l.spek@chem.uu.nl