CompComm Home
What's New
Introduction
Mandate/History
Members
Schools
Reports
Benchmarks
Software
IUCr Web Links
Web Links
CompComm Logo
|
Report for 1995
The main activities of the Commission during 1995 were:
- Refereeing of the section "Computer Program Abstracts"
in J. Appl. Cryst. has been carried out by D. Watkin and
M. Ramanadham.
- The seed spread by H. Flack of a Crystallography WWW page
is grown in to a very useful tree with many branches, accessed
by thousands of people. Recently P. Bourne has also set up a
Computing Commission (IUrCC) home page with address:
http://rosebud.sdsc.edu/projects/pb/IUCr/IUCrCC.html.
At the same time he has set up a software repository at the
address: http://www.sdsc.edu/projects/pb/IUCr/softrep/help.html
accessible from the IUCrCC.
- The plans for the organization of a small regional school, more
oriented towards computational aspects, after the little response to
D. Watkin's explorations, were deferred and it was decided to leave
the matter in the hands of the new commission.
- The major activity of the Commission was the organization of
the Asian Crystallographic Computing School in Bangkok from 25 to
28 November 1995. The School was organized jointly by the IUCr
Computing and Teaching Commissions as a satellite of AsCA'95
(2nd Meeting of the Asian Crystallographic Association). The
Local Organizing Committee was chaired by Prof. P. Phavanantha.
The School program included 3.5h lectures in the mornings, 45'
lecture and 2h practical sessions in the afternoons. The morning
lectures covered all basic aspects of crystallographic computing
(data treatment,Patterson and Fourier, direct methods, refinement and
interpretation of results) with also some introductions to more
advanced topics, such as extensions to macromolecular crystallography,
treatment of powder data, analysis of thermal motion and charge
density studies. The afternoon lectures were mostly dedicated to
computational aspects and the practical sessions were mainly
hands-on usage of a rather wide variety of crystallographic
software running on PC's.
Handouts with lecture notes were distributed to the participants and
discussions and questions were encouraged. The lecturers who contributed
to the School were: P. Coppens, G.R. Desiraju, Fan Hai-fu, C.M.
Gramaccioli, S. Hall, C. Kennard, P. Phavanantha, M. Ramanadham,
W.T. Robinson, J. Simpson, B. Skelton, H. Toraya, D. Viterbo
and T. Yamane. The organizational aspects were coordinated by
A. Ungkitchanukit and C. Poorakkiat.The number of participants was 42
from 7 different Asian countries. Their qualification ranged from
postgraduate students to assistant professor, but most participants
were at the postdoctorate level. An anonymous questionnaire was
distributed. Most people found the School useful and the practical
sessions were mostly appreciated. The main problem was the very different
crystallographic background of the participants.
Despite the many difficulties encountered in its organization, at
the end the School turned out to be quite successful.
- The setting up of the Macromolecular Crystallography Computing
School, as a satellite meeting of the XVII IUCr Congress, is now at
its final stage, with P. Bourne and K. Watenpaugh acting as local
organizing persons. It will take place on August 17-23 1996, by the
Western Washington University in Bellingham, approximately 150
kilometers north of Seattle.
The School will concentrate on the most recent aspects of macromolecular
crystallography computing, both theoretical and practical. Besides
lectures, there will be extensive hands-on sessions in using the latest
methods dealing with data collection (from both laboratory instrumentation
and the new synchrotron beamlines), phasing, including integrated
approaches, model building, refinement, and visualization.
In addition attention will be given to: analyzing and using the fast
growing body of macromolecular structure data; new data formats; and
new computing methods that can be applied universally.
Proceedings of the meeting will be available in traditional printed form
and via the Web (http://www.sdsc.edu/Events/IUCr/IUCr.html).
- The commission is also contributing to the organization of the XVII
IUCr Congress in Seattle. P. Bourne and G. Kruger have been nominated
members of the International Program Committee and are involved in
the setting up of the microsymposia on "Computing". In particular
the microsymposium "Computing II" on "General Advances & Applications"
will take place on Saturday 10 Aug. 1996 as an Open Commission Meeting
(Chair: D. Viterbo; Co-Chair: S. Hall).
|