Mailing list of the European Crystallographic Association Computing SIG

L. Cranswick lzc at
Thu Oct 3 10:55:49 EST 2002

This is a quickish reminder style post about the mailing 
list for the European Crystallographic Association Computing SIG

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The primary use of the list is to discuss ECA Computing SIG
issues - which so far have mainly related to suggesting and
discussing computing symposia for ECA meetings and 
conferences.  Of which the next ECA meeting is in 
Durban 2003:


As is visible at:
following are the proposals from ECA computing SIG for
at the DURBAN-2003 Meeting


The computing SIG#9 has the following proposals for four computing
related Micro-symposia. When accepted, those sessions should not coincide
in time and should ideally programmed one each day (This worked perfectly
during the previous meeting in Krakau).

#1 - "Automatic Structure Determination Software: What has been achieved
      sofar? What are the problems to be solved"

      Proposed Chair/Co-Chair  A.L.Spek/G.J.Kruger

      This is a hot issue diffractometer suppliers are working on.
      However, it will be healthy to know about the public domain 
      options as well. Automation can be a rich source of interesting
      problems to be addressed and solved.     

#2 - "Modern Programming Languages and Programming Techniques:
      Can they lead to higher reliability and programmer productivity"

      Proposed Chair/Co-Chair Rob Hooft/Lachlan Cranswick 

      The next generation will likely use object oriented programming
      languages rather than the old 'trusted' Fortran .. 
      It is of interest to both small and macromolecule people.

#3 - "Diffraction Image Processing: What are the options for improved
      data quality?" 

      Proposed Chair/Co-Chair: Eleanor Dodson/...

      This session might address issues related to 'non-standard' 
      crystals (twinning, incommensurate, weak diffracting etc.) 
      It is of interest to both small and macromolecule people.

#4 - "Algorithms of the Future: Which are the new algorithms we should
      know about for future software development?" 

      Proposed [Chair/Co-Chair: David Watkin/ Sacha Urzhumtsev

      This session might address genetic algorithms etc. Applications
      may be found both in the small molecule (powder) and
      macromolecular realm. 

In addition, there is a proposal by Robin Shirley for a session together
with SIG#8 (Powder Diffraction)

"Software for Powder Indexing: increasingly the rate-limiting step in
determining structures from powders.  An opportunity for new heuristic
and global optimisation methods?"


Lachlan M. D. Cranswick

Collaborative Computational Project No 14 (CCP14)
    for Single Crystal and Powder Diffraction
  Birkbeck University of London and Daresbury Synchrotron Laboratory 
Postal Address: CCP14 - School of Crystallography,
                Birkbeck College,
                Malet Street, Bloomsbury,
                WC1E 7HX, London,  UK
Tel: (+44) 020 7631 6850   Fax: (+44) 020 7631 6803
E-mail: l.m.d.cranswick at   Room: B091

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