[Protein-crystallography] IUCr Computing Commission Newsletter - 6th edition - now online

lc at bluehaze.com.au lc at bluehaze.com.au
Thu Nov 3 01:48:23 EST 2005

The 6th edition of the IUCr Computing Commission newsletter is now
online via the IUCr website as a 50 meg Adobe Acrobat PDF file:


(Some web browsers may have to download the entire 50 Meg PDF file
it will start displaying it on the screen)

This edition contains the notes and tutorials for the IUCr 2005
Crystallographic Computing School held at the Certosa di Pontignano,
University of Siena, Tuscany, Italy, Thursday 18th - Tuesday 23rd


Next Newsletter Edition: 7th Edition

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
by Lachlan Cranswick. Articles on this subject requested before the end
of March 2006.

Contributions would be also greatly appreciated on matters of general
interest to the crystallographic computing community, e.g. meeting
reports, future meetings, developments in software, algorithms, coding,
historical articles, programming languages, techniques and other news.
Please send articles and suggestions directly to:

  Lachlan Cranswick
  Canadian Neutron Beam Centre
  National Research Council of Canada
  Building 459, Station 18,
  Chalk River Laboratories,
  Chalk River, Ontario,
  Canada, K0J 1J0
  E-mail: lachlan.cranswick at nrc.gc.ca
  WWW: http://neutron.nrc.gc.ca/peep.html#cranswick


Table of Contents for the Sixth Edition:

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

    * 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.

    * Automation of structure determination - Tom Terwilliger

    * Crystallographic Symmetry in Real and Reciprocal Space - Kevin

    * 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

    * 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.
          - Slightly Enhanced Python solution to GMS RST - Ralf W.

    * 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


Lachlan M. D. Cranswick
Contact outside working hours /
  Coordonnees en dehors des heures de travail:
NEW E-mail / courriel:  lc  *at*  bluehaze.com.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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