Commission on Crystallographic Computing

Compcomm Newsletter No 6. September 2005

(Sixth issue with "Presentations from the IUCr Crystallographic Computing School, Certosa di Pontignano, University of Siena, Tuscany, Italy, Thursday 18th - Tuesday 23rd August 2005")

(Newsletter collated by Lachlan Cranswick)

Downloading the Newsletter

Click to download Compcomm Newsletter No 6 as an Adobe Acrobat PDF file (34 Meg) (Requires Adobe 5.x reader and above. File updated 9th Jan 2006)

Articles/features in this issue

  • CompComm chairman's message - Ton Spek
  • Newsletter No. 6 - Lachlan Cranswick
  • IUCr Commission on Crystallographic Computing
  • Participants of the IUCr Computing School, Certosa di Pontignano, University of Siena, Tuscany, Italy, Thursday 18th - Tuesday 23rd August 2005
  • Siena 2005 IUCr Crystallographic Computing School Talk Notes :

    • Introductory talk - Ton Spek
    • Porting between Operating Systems - Harry Powell
    • Modern approaches to programming - Ralf Grosse-Kunstleve
    • Using available tools - Louis Farrugia
    • Scripting languages / Spectrum of languages - Ralf Grosse-Kunstleve
    • Legacy Codes. Do They Have Any Value? - David Watkin
    • Complete rewrites. When, why, and how? - James W. Pflugrath
    • Coordinate systems, operators, and transformations - Kevin Cowtan
    • "New" algorithms - Tom Terwilliger
    • Connecting programs together - Louis Farrugia
    • Program Suites - Harry Powell
    • GUI Design - Brian H. Toby
    • Automated data collection and integration - Rob Hooft
    • Operating Hardware - Rob Hooft
    • Integration of 2D diffraction images - James W. Pflugrath
    • Atomic pair distribution function (PDF) analysis: What, When, Why, How? - Simon J.L. Billinge
    • Dealing with overlapped data - Bill David
    • Programming the Science of Crystallography - Ton Spek
    • Simple algorithms for macromolecular phasing - George M. Sheldrick
    • Automation of structure determination - Tom Terwilliger
    • Crystallographic Symmetry in Real and Reciprocal Space - Kevin Cowtan
    • Profile refinement Least-squares analysis and beyond - Bill David
    • Fourier Transforms in Crystallography - Lynn ten Eyck
    • Maximum Likelihood in X-ray Crystallography - Kevin Cowtan
    • Overview of Crystallographic Structure Refinement - Lynn ten Eyck
    • Refinement II - Modern Developments - Dale E. Tronrud
    • CCP14 workshop Notes: On Minimization Targets and Algorithms - Dale E. Tronrud
    • Computational aspects of the Rietveld Method - Juan Rodríguez-Carvajal
    • Statistical Treatment of Uncertainties - Dale E. Tronrud
    • Programming pdCIF and Rietveld - Brian H. Toby
    • Structure Comparison, Analysis and Validation - Ton Spek
    • Testing software - Harry Powell
    • The future of direct methods - George M. Sheldrick
  • Siena 2005 IUCr Crystallographic Computing School Tutorials :

    • Using the Clipper libraries - Kevin Cowtan
    • Exercises in map manipulation - Kevin Cowtan
    • Reciprocal Space Tutorial - George M. Sheldrick
      • Fortran 77 solution to GMS RST - George M. Sheldrick
      • C++ solution to GMS RST - Tim Gruene
      • C++ solution to GMS RST - Michel Fodje
      • Fortran 95 solution to GMS RST - Juan Rodríguez-Carvajal
      • Java solution to GMS RST - Bradley Smith
      • Fortran solution to GMS RST - Stephan Ruehl
      • Initial Python solution to GMS RST - Ralf W. Grosse-Kunstleve
      • Slightly Enhanced Python solution to GMS RST - Ralf W. Grosse-Kunstleve
    • CrysFML: A crystallographic library in modern Fortran - Juan Rodríguez-Carvajal
    • Connecting to hardware - Rob Hooft
    • Tcl/Tk demo - Brian Toby
    • CCTBX Unit Cell Refinement Tutorial - Ralf W. Grosse-Kunstleve
    • CCTBX Direct Methods Tutorial - Ralf W. Grosse-Kunstleve
    • CCTBX Central Types - Ralf W. Grosse-Kunstleve
    • Tutorial on scoring methods for evaluation of electron density maps - Tom Terwilliger
  • Calls for contributions to Newsletter No. 7

Call for contributions to the next CompComm newsletter

The seventh issue of the Compcomm Newsletter is expected to appear around April of 2006 with the tentative primary theme involving "Minimisation" algorithms for indexing, structure solution and refinement. If no-one is else is co-opted, the newsletter will be edited by Lachlan Cranswick. Articles on this subject requested before the end of March 2006.

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
Canadian Neutron Beam Centre,
National Research Council of Canada,
Building 459, Station 18,
Chalk River Laboratories,
Chalk River, Ontario,
Canada, K0J 1J0

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