Commission on Crystallographic Computing

IUCr Computing Commission Report Meeting August 13, 1996 Seattle


Davide Viterbo (Chairman), Phil Bourne, Howard Flack (Consultant), J. Hasek, Gert Kruger, R. Norrestam, M. Ramanadham, D. Watkin

The following are details of the discussion items at the IUCr Computing Commission meeting. The overall objective of the meeting was to get input from the old committee on projects for the next three years which would be presented to the new committee after the IUCr executive had accepted the new committee members. This was especially important since, excluding consultants, only two current members are part of the new committee (Bourne and Watkin).

Regional schools

While these are not official IUCr sponsored schools the computing committee endorses such efforts, but without guarantee of funds or labor. Support is on a best effort basis. Two possible schools were discussed.

  1. Powder diffraction/small molecule (South Africa - Gert Kruger)
  2. Small molecule methods (UK - David Watkin)

The first should be considered more carefully now that Durban will not be the site of the IUCr congress in 2002.. The second resurrects a previous suggestion from David Watkin, which was not enthusiastically endorsed by members of the community polled, but it was agreed that interest in such a meeting should be measured again.

Summer School - Glasgow

While having a School, there was no consensus as to the content of a School associated with the 1999 Glasgow Congress, except that it should at least appeal to a non-macromolecular audience, since macromolecules is the focus of the current school. This will be discussed further and addressed in a report from the new committee after on-going discussions with the Glasgow organizers.

Summer School - Prague

J. Hasek raised the idea of a macromolecular School associated with the ECM in Prague in 1997. This was not enthusiastically endorsed by the committee since there is little macromolecular crystallography going on in the region, implying a lack of organizers an a poor chance of getting off the ground. Further, it was perceived that it would be difficult to get speakers and attendees. However, J. Hasek was encouraged to undertake a feasibility study, from which a better determination could be made.

Test data sets

There was consensus that the Commission should support the gathering of test data sets for a large variety of crystallographic experiments. These could be made available on a CD-ROM (see below) as well as the Web. Software developers would be encouraged to test their software on this data and report the results. Data sets should cover, but not be restrict to, testing different space groups, different resolution, different data quality, and incomplete data. H. Flack indicated that such test data sets were available in 1972 and they might serve as a starting point.

CD-ROM software distribution

P. Bourne raised the idea of developing a CD-ROM of software and possibly test data sets which would be available to the community at no cost or at shipping and handling cost. This was received enthusiastically by the Committee, but it was recognized that it would need funds for the production. Bourne has recently produced a CD-ROM and anticipated costs of $1,000 - $3,000 to produce 1000 copies. It was recognized that copyright issues and liability on behalf of the IUCr needed to be considered.

Electronic publishing

A letter from Ted Maslin, Chairman of the Electronic Publishing Committee was discussed. The following desirable developments were recognized by the Maslin committee and put to the Computing Commission for consideration. Desirable were:

  • Improve validation software.
  • Coordinate developments in software that improve electronic publishing.
  • Software for processing graphical material.

While the commission was enthusiastic for the need of such developments, it was not clear how an effort could be coordinated without funds from the IUCr.

Updated 13th October 1996

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