SIG-09 Activity Reports 2002-2009


Computing related microsymposia are generally among the best attended sessions as part of crystallographic meetings. Generally, new or improved tools for structure analysis are presented in those sessions. Also this year, a number of proposal for microsymposia were done. Unfortunately, it turns out that it is often hard to get proposals implemented. This was in particular true for the upcoming meeting in Istanbul where most proposals did not make it.

In Istanbul, a software fair, organized by Dr. M. Lutz, should provide an alternative for the presentation of new software developments.

The efforts of the ECM-SIG9 generally overlapped those of the IUCr computing commission. In that context, a computing school was organized in Kyoto prior to the IUCr meeting in Osaka.

The tasks of the current chairman of SIG9 will be taken over in Istanbul by Dr. Harry Powell.


Chairman of the ECA-Computing Sig9


The activities of SIG9 happen for the most part to coincide with those of the IUCr Computing Commission. The chair and active members are generally the same.

In the ECA context, activities involve mainly the organisation of computing related sessions at ECM meeting. Those sessions are invariably well attended.

The IUCr commission has its own WEB site

Newsletters are created at least yearly and contain relevant articles specifically written for the newsletter on various themes. All 8 newsletter can be found on the WEB site given above.

As a general problem it might be mentioned that it is hard to get usefull
response from committee members.




There exists a significant overlap of the activities of the ECA computing commission (and in particular its active members) and those of IUCr computing commission. In the ECA context, several computing sessions in Leuven-2006 & Marrakech-2007 were organised.

One of the activities of the IUCr computing commission is the maintenance of its WEB-site: A regular newsletter is produced. The latest newsletter issue #7 entitled eUnderstanding Crystal Structuresf collects a wealth of articles by various authors and was edited by the commission members Simon Parsons and Lachlan Cranswick.

The commission also assembled a list of computing related proposals for micro-symposia as part of the IUCR 2008 Osaka meeting.

A general concern is aired at various occasions collectively referred to as the eage-concernf. Many developers of the software that is currently in use in the esmall-moleculef world are close to retiring or have retired. A vast amount of knowledge is hidden in software that has to be maintained or re-written by a new generation of crystallographers. Long term funding of software maintenance and development is generally problematic in many countries.

A meeting on this issue was organised some years ago in Durham by Judith Howard and David Watkin. This resulted in a 5-year grant to Oxford & Durham to extract knowledge from existing software (e.g. Crystals) and to re-write the software in C++ on top of a crystallographic toolbox. More efforts in this direction will be needed.

A.L. Spek

Chairman of the ECA-Sig9 Computing Commission


There necessarily exists a significant overlap of the activities of SIG#9 with those of the IUCR computing commission. A successful crystallographic computing school was organized in Siena, prior to the IUCR congress held in Florence. The latter featured nine computing related sessions. The former brought together a ‘next generation’ of young crystallographers interested in the development of crystallographic software with the current generation of crystallographic software developers. Several of the last category are due to reach retirement age in the near future.

The course material can be downloaded from:

The ECM23 2006 meeting in Leuven includes three sessions proposed by the computing commission.



The activities of the ECA Computing SIG #9 coincide to a large extend with those of the IUCr Computing Commission. The main ECA activity during the current report period involved the organisation of the computing sessions of the Budapest 2004 meeting.

In the IUCr context, nine computing related microsymposia have been organised for the Florence 2005 Congress.

Prior to the Florence meeting there will be an IUCr crystallographic computing school organised in an excellent setting near Siena. The school will address in particular software development issues rather than teaching crystallography. It is meant in particular for young crystallographers

interested in scientific software development. Many current crystallographic software developers will retire in the near future. There is a need for a next generation. The school will address both macromolecular and small molecule (including powder) issues.


Chairman of the ECA SIG #9 commission.



The main activity of the computing commission was related to the organisation of computing related sessions and selection of a keynote speaker during the ECM-Budapest-2004 meeting. There will be five computing related sessions (of which two in collaboration with other SIG’s).

Members of the ECA-computing commission are also involved in the computing commission of the IUCr. In that context, a computing school will be organised in Siena, prior to the IUCr-2005 Florence Congress. The aim of that school is to provide a platform for a new generation of scientists involved in the development and maintenance of crystallographic software.

Ton Spek

Chairman of the Computing Sig #9



There exists a large overlap of both the members and the activities of the ECA and IUCr computing commissions. ECA activities concentrated mainly on the organisation of computing related session during the Durban meeting. With 5 such sessions, the subject is well-represented. In addition, a pre-meeting workshop is organised on ‘Single Crystal Powder Diffraction Software’ by Lachlan Cranswick.

At the IUCr level, activities include the organisation of a pre-conference computing school in Siena, prior to the IUCr Florence 2005 meeting. The IUCr computing commission also produces a very interesting newsletter


from A. L. Spek
June 5, 2002.

At the 2001 ECM in Krakow, we had a very successful and well attended set of four computing related sessions (small molecule computing, macromolecular computing, databases, computing and teaching – the last two together with other SIG’s).
It is our intention to arrange for similar microsymposia as part of the next ECA meeting in South Africa.
The Website managed by Lachlan Cranswick ( provides excellent up-to-date info and pointers on a large variety of crystallographic computation related issues.
A discussion list () was set up for discussion of relevant issues.

A.L.Spek (Chairman of the ComSig)