Compcomm Newsletter No 1. Jan 2003

(First issue)

(This issue's editor - Lachlan Cranswick)

Downloading the Newsletter

Click to view Compcomm Newsletter No 1 as HTML (Converted from MS Word - not as good as the PDF)

Articles/features in this issue

• CompComm chairman’s message - Ton Spek

• Editor’s message - Lachlan Cranswick

• IUCr Commission on Crystallographic Computing

• Programming Articles :

  • Modern crystallographic algorithms and data structures (a very personal approach) - Joerg Bergmann

  • The Fortran 77 Cambridge Crystallographic Subroutine Library (CCSL) - P. Jane Brown

  • Cross-platform crystallographic graphics with wxWindows - Richard Cooper

  • Portable graphic interface for the Fortran program Jana2000- Michal Dusek and Vaclav Petricek

  • Using the Salford Software Clearwin library for creating GUI's with FORTRAN - Louis Farrugia

  • State of the Toolbox: an overview of the Computational Crystallography Toolbox (CCTBX) - Ralf W. Grosse-Kunstleve and Paul D. Adams

  • Using advanced methods of computer graphics for crystallographic needs - Michal Hušák

  • Object Oriented programming and fast computation techniques in Maud, a program for powder diffraction analysis written in Java - Luca Lutterotti and Mauro Bortolotti

  • Crystallographic Fortran 90 Modules Library (CrysFML): a simple toolbox for crystallographic computing programs. - Juan Rodriguez-Carvajal and Juan Rodriguez-Carvajal and Javier González-Platas

    Use of JAVA applets for teaching - Jean-Jacques Rousseau

  • Cross-platform C++ GUI development using Qt - Barry R. Smith

  • Old Wine in New Bottles: Creating Graphical User Interfaces for FORTRAN programs via Tcl/Tk - Brian Toby

• General Articles :

  • Fitting Equations of State - Ross J. Angel and Ian G. Wood

  • The Threat of Patents on Crystallographic Algorithms and Software - Vincent Favre-Nicolin

  • Order through random numbers : Indexing and solving crystal structures from powder diffraction data using Monte Carlo methods - Armel Le Bail

  • A Protein Crystallographer's Toolkit: Essential programs for successful structure determination - Claire Naylor

  • Merging data from a multi-detector continuous scanning powder diffraction system - Jon Wright, Gavin Vaughan and Andy Fitch

  • ccp4i - the CCP4 graphical user interface - Martyn Winn

• Meeting, workshop and school reports
• Future Symposia and meetings relevant to Crystallographic Computing
• Calls for contributions to Newsletter No. 2

Call for contributions to the next CompComm newsletter

The next issue of the Compcomm Newsletter is expected to appear in July of 2003 with the primary theme still to be determined. If no-one is else is co-opted, it will be edited by Lachlan Cranswick.

Contributions would be greatly appreciate on matters of interest to the crystallographic computing community, e.g. meeting reports, future meetings, developments in software, algorithms, coding, programming languages, techniques and news of general interest. 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: [email protected]