CompComm Newsletter No 10. / Teaching Commission Newsletter No 3 : November 2009

(with the theme of: 'Age Concern')

(This Issue's Editor - Lachlan Cranswick)

Downloading the Newsletter

Compcomm Newsletter No 10 as an Adobe Acrobat PDF file (9 Meg Screen Resolution PDF) | (15 Meg Printer Resolution PDF)

Newsletter 10 Addenda:


Articles/features in this issue

  • IUCr Commission on Crystallographic Computing
  • IUCr Commission on Crystallographic Teaching
  • Age Concern:

    • Age Concern - the Background - Judith A. K. Howard and David J. Watkin
    • Small Molecule ToolBox - Luc J. Bourhis, Richard J. Gildea, Oleg V. Dolomanov, Judith A.K. Howard & Horst Puschmann
    • Small Molecule Crystallography Toolkit - Mustapha Sadki
    • Olex2 - A Crystallographic System for the Future - Oleg V. Dolomanov, Luc J. Bourhis, Richard J. Gildea, Judith A. K. Howard & Horst Puschmann
    • CRYRM - David Duchamp, Larry Henling & Richard Marsh
    • DIMS - Direct methods In Multidimensional Space - Hai-fu Fan & Yuan-xin Gu
    • About Crunch 1.5 Direct Methods Software - R. de Gelder, R.A.G. de Graaff & W.J. Vermin
    • Experience converting a large Fortran-77 program to C++ - Ralf Grosse-Kunstleve, Thomas C. Terwilliger & Paul D. Adams
    • Crystallographic Computing in Glasgow: The GX Program System - Kenneth W. Muir
    • The Quick and Dirty Crystallographic Computer Program - Joseph H. Reibenspies
    • 1974-76: The first version of CAOS for the HP 21MX minicomputer - Riccardo Spagna
    • FORTRAN package to handle a direct access file - Riccardo Spagna
    • FORTRAN routines to create and use a Crystallographic Database - Riccardo Spagna
    • PLATON: Past, Present and Future - Ton Spek
    • List of programs archived at Armel Le Bail's Crystallography Source Code Museum
  • Historical Computing and Teaching School Photographs::

    • Some Photographs and Reminiscences from the Computing Schools of the 1970's - Ton Spek
    • Photographs from the Erice 1978 School on Direct Methods for Solving Crystal Structures (27 March to 9 April 1978) - Lodovico Riva
    • Group photograph from the NATO School on the Experimental Aspects of X-ray and Neutron Diffraction, Aarhus, Denmark, 1972 - David Watkin
  • Call for Contributions to the Next CompComm Newsletter

Newsletter 10 Addendum A: Historical teaching material:

  • Practical Aspects of Direct Phase Determination - Isabella L. Karle (presented at the Erice School: Direct Methods for Solving Crystal Structures, 27 March to 9 April 1978)
  • Partial Structures and use of the Tangent Formula - Isabella L. Karle (presented at the Erice School: Direct Methods for Solving Crystal Structures, 27 March to 9 April 1978)
  • The Analytical Theory of Point Systems (1923) - J. D. Bernal (1901-1971) (with Introductions by Alan Mackay and Rolph Schwarzenberger)

Newsletter 10 Addendum B: Computing Software manuals and reference materials from Age Concern Articles:

  • User's Guide to the CRYRM Crystallographic Computing System (December 1964) - David J. Duchamp
  • The CRYM Crystallographic Computing System (1991) - David J. Duchamp, Richard E. Marsh, Jean Westphal and many co-workers
  • About Crunch 1.5 (including scripts) - R. de Gelder, R.A.G. de Graaff & W.J. Vermin
  • CRYRM suite source code (as separate zip file) - David Duchamp, Larry Henling & Richard Marsh
  • GX Manual (source code as separate zip file) - Ken Muir
  • CAOS Manual (source code as separate zip file) - R. Spagna
  • DIMS (source code as separate zip file) - Hai-fu Fan
  • Crystallography Source Code Museum (as separate zip file)

Call for Contributions to the next CompComm Newsletter

The next issue of the Compcomm Newsletter is expected to appear around October of 2010 with the primary theme of Age Concern relevant to Protein Crystallography and/or Powder Diffraction. If no-one is else is co-opted, the newsletter will be edited by Lachlan Cranswick.

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 the editor.

Lachlan M. D. Cranswick
CNBC, National Research Council of Canada,
Building 459, Station 18,
Chalk River Laboratories,
Chalk River, Ontario,
Canada, K0J 1J0
E-mail: lachlan.cranswick@nrc.gc.ca