Compcomm Newsletter No 5. January 2005

(Fifth issue with the theme of "At Right Angles to Conventional Crystallographic reality: incommensurate structures, quasicrystals and pair distribution functions")

(This issue's editors - Simon Billinge, Gervais Chapuis, Lachlan Cranswick and Ron Lifshitz)

Downloading the Newsletter

Click to download Compcomm Newsletter No 5 as an Adobe Acrobat PDF file (5.9 Meg)

Addenda

Data for DIMS (Direct-methods program for solving Incommensurate Modulated Structures) articles by Hai-fu Fan (823kb ZIP file)

Articles/features in this issue

  • CompComm chairman's message - Ton Spek

  • Editors' message - Simon Billinge, Gervais Chapuis, Lachlan Cranswick and Ron Lifshitz

  • IUCr Commission on Crystallographic Computing

  • Siena-2005 Crystallographic Computing School Poster

  • At Right Angles to Conventional Crystallographic reality: incommensurate structures, quasicrystals and pair distribution functions (programming and general articles) :

    • Procedures for the refinement of incommensurate structures using XND. Coding issues for the refinement of incommensurate structures. - Jean-François Bérar and Gianguido Baldinozzi

    • A Program Package for Aperiodic Tilings - Uwe Grimm

    • DIMS (Direct-methods program for solving Incommensurate Modulated Structures) on the VEC platform - Hai-fu Fan

    • DIMS (Direct-methods program for solving Incommensurate Modulated Structures) /VEC applications - Hai-fu Fan

    • Collection and visualization of single crystal data of incommensurate crystals - Rob Hooft

    • Visualization and Analysis of Single Crystal Time-of-Flight Neutron Scattering Data using ISAW - Dennis Mikkelson, Arthur J. Schultz, Ruth Mikkelson and Thomas Worlton

    • Graphical and interpretation tools for difficult incommensurate and composite structures in JANA2000 - Václav Petrícek and Michal Dusek

    • Calculating the Pair Distribution Function from a Structural Model - Thomas Proffen

  • Other Articles :

    • Refinement in Crystals - Richard Cooper and David Watkin

    • cctbx news: Phil and friends - Ralf W. Grosse-Kunstleve, Pavel V. Afonine, Nicholas K. Sauter and Paul D. Adams

    • Computing the Z-matrix for global optimisation - Kenneth Shankland

  • Calls for contributions to Newsletter No. 5

Call for contributions to the next CompComm newsletter

Due to the IUCr 2005 Florence congress occuring in the middle of the near, the sixth issue of the Compcomm Newsletter is expected to appear around January of 2006 with the primary theme to be determined. If no-one is else is 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
NPMR, NRC,
Building 459, Station 18,
Chalk River Laboratories,
Chalk River, Ontario,
Canada, K0J 1J0
E-mail: lachlan.cranswick@nrc.gc.ca
WWW: http://neutron.nrc-cnrc.gc.ca/peep_e.html#cranswick