4th edition of the on-line IUCr Computing Commission Newsletter

L. Cranswick lzc at dl.ac.uk
Mon Aug 9 10:12:45 EST 2004

The fourth edition of the IUCr Commission on Crystallographic Computing
Newsletter with the theme of "Restraints, Constraints and using extra
observables" is now available on-line as an Acrobat PDF (~5.6 Meg and
103 pages) at:


For the historically minded, fans of the IBM1620 (and computers of
similar vintage) may be interested in Dick van der Helm's article on
"The ICR (Institute for Cancer Research) programs. Early
crystallographic code implemented on the IBM 1620 in the beginning of
the 1960's in the laboratory of A.L.(Lindo) Patterson" 

The third issue of the Compcomm Newsletter is expected to appear around
January of 2005 with the primary theme of 

 "At Right Angles to Conventional Crystallographic reality:
 incommensurate, quasicrystals, pair distribution functions and magnetic

Articles related to the control and visualisation of raw single crystal
image data for the elucidation of many of the above types of structural
problems is also very welcome and appropriate. 

Contributions would be aso greatly appreciated on matters of general
interest to the crystallographic computing community, e.g. meeting
reports, future meetings, developments in software, algorithms, coding,
programming languages, techniques and other news. 


A Table of contents for the current August 2004 edition follows.

 Siena-2005 Crystallographic Computing School Poster 

 Winners of the CompComm Logo Competition 

Restraints, Constraints and using extra observables (programming and
general articles) :

 Refinement on weak or problematic small molecule data using SHELXL97 -
 Alexander J. Blake 

 Restraints and Constraints in Sir2004 - Maria C. Burla, Rocco Caliandro,
 Mercedes Camalli, Benedetta Carrozzini, Giovanni L. Casca-rano, Liberato
 De Caro, Carmelo Giacovazzo, Giampiero Polidori, Riccardo Spagna 

 cctbx news - Ralf W. Grosse-Kunstleve, Pavel V. Afonine and Paul D.

 Geometrically Restrained INorganic Structure Prediction : GRINSP - Armel
 Le Bail 

 Whole molecule constraints - the Z-matrix unravelled - Kenneth Shankland

 Including Novel Restraints Supplied by the User to the TNT Refinement
 Package - Dale. E. Tronrud 

 Organisation of prior chemical knowledge for macromolecular structure
 refinement - Alexei A. Vagin and Garib N. Murshudov 

 X-rays don't see atoms - David Watkin 

General Programming Articles :

 Writing Binary Data - Scott A. Belmonte 

 Scientific Programming. The .NET case - Nikos Kourkoumelis 

 The ICR (Institute for Cancer Research) programs. Early crystallographic
 code implemented on the IBM 1620 in the beginning of the 1960's in the
 laboratory of A.L.(Lindo) Patterson - Dick van der Helm 

Meeting, workshop and school reports 

 ACA 2004, Chicago: symposium on Advances in Computing Environments 

Lachlan M. D. Cranswick
Contact outside working hours /
  Coordonnees en dehors des heures de travail:
E-mail / courriel: lachlan at melbpc.org.au   Home Tel: (613) 584-4226
Mobile/Cell: 613 401 3433   WWW: http://lachlan.bluehaze.com.au/
        P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0

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