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:
http://www.iucr.org/iucr-top/comm/ccom/newsletters/2004aug/ 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 structures". 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. Adams 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: [EMAIL PROTECTED] 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 (please use clear titles in any Email - otherwise messages might accidentally get put in the SPAM list due to large amount of junk Email being received. If you don't get an expected reply to any messages, please try again.) (Essayez d'utiliser des titres explicites - sans quoi vos messages pourraient aboutir dans un dossier de rebuts, du fait de la quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
