Commission on Crystallographic Computing

Compcomm Newsletter No 4. August 2004

(Fourth issue with the theme of "Restraints, Constraints and using extra observables")

(This issue's editor - Lachlan Cranswick)

Downloading the Newsletter

Click to download Compcomm Newsletter No 4 as an Adobe Acrobat PDF file (5.6 Meg)


IBM 1620 source Code: Structure Factor Program and Least-Squares Sum Maker by Dick van der Helm (11 Meg PDF file)

IBM 1620 source Code: Three and Two Dimensional Fourier Summation Program by D. van der Helm (June 23, 1961) (9 Meg PDF file)

IBM 1620 source Code: A Crystallographic Fourier Summation Programme for the IBM 1620 Data Processing System by G.S.D. King and D. van der Helm (January 31, 1963) (7 Meg PDF file)

Articles/features in this issue

  • CompComm chairman's message - Ton Spek
  • Editor's message - Lachlan Cranswick
  • IUCr Commission on Crystallographic Computing
  • 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
  • Calls for contributions to Newsletter No. 5

Call for contributions to the next CompComm newsletter

The fifth 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. If no-one is else can be co-opted, the newsletter will be edited by Lachlan Cranswick.

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.

Please send articles and suggestions directly to the editor.

Lachlan M. D. Cranswick
Building 459, Station 18,
Chalk River Laboratories,
Chalk River, Ontario,
Canada, K0J 1J0

These pages are maintained by the Commission Last updated: 15 Oct 2021