Compcomm Newsletter No 8. November 2007

(with the theme of: 'Crystallographic Computing at Oak Ridge National Laboratory: 1954 to 1968' by William Busing; and other articles)

(This Issue's Editor - Lachlan Cranswick)

Downloading the Newsletter

Click to download Compcomm Newsletter No 8 as an Adobe Acrobat PDF file (14 Meg)

Newsletter 8 Addendum: Click to download Compcomm Newsletter No 8 addendum containing historical Oak Ridge National Laboratory software reports as an Adobe Acrobat PDF file (42 Meg)


Articles/features in this issue

  • IUCr Commission on Crystallographic Computing

  • IUCr Computing commission related sessions scheduled at the IUCr 2008 Congress in Osaka, Japan

  • Articles:

    • Crystallographic Computing at Oak Ridge National Laboratory: 1954 to 1968 - William R. Busing

    • Early Stereoscopic Drawings generated by ORTEP-I for two crystallographic meetings: 1965 and 1966 - Carroll K. Johnson

      • Stereoscopic Drawings prepared for the joint ACA and MSA meeting, Gatlinburg, Tennesee, USA, June 27 - July 2, 1965.

      • Stereoscopic Drawings of Myoglobin, Vitamin B-12 coenzyme, and poly-L-alanine. Prepared for the Second Biophysical Congress, Vienna, Austria, September 5-9, 1966.

    • What you can expect from Jana2006 - Václav Petrícek and Michal Dusek

    • Report from the GSAS-II Workshop: May 10-11, 2007 - Brian H. Toby and Robert B. Von Dreele

    • cctbx news - Luc J. Bourhis, Ralf W. Grosse-Kunstleve and Paul D. Adams

    • Rietveld refinement of structural distortion-mode amplitudes - Branton J. Campbell, John S. O. Evans, Francesca Perselli and Harold T. Stokes

    • MAX3D - Visualization of Reciprocal Space Volumes - Jim Britten and Weiguang Guan

Newsletter 8 Addendum:

  • Following historical software reports courtesy of ORNL :

  • Newsletter 8 Addendum: Click to download Compcomm Newsletter No 8 addendum containing historical Oak Ridge National Laboratory software reports as an Adobe Acrobat PDF file (42 Meg)

    • A crystallographic least squares refinement program for the IBM 704, ORNL-CF-59-4-37, Oak Ridge, TN : Oak Ridge National Laboratory, 1959. - W. R. Busing and H. A. Levy

    • A crystallographic function and error program for the IBM 704, ORNL-CF-59-12-3, Oak Ridge, TN : Oak Ridge National Laboratory, 1959. - W. R. Busing and H. A. Levy

    • OR ABS : a FORTRAN program for calculating single crystal absorption corrections, ORNL-TM-229, Oak Ridge, TN : Oak Ridge National Laboratory, 1962. - D. J. Wehe, W. R. Busing and H. A. Levy

    • OR GLS : a general fortran least squares program, ORNL-TM-271, Oak Ridge, TN : Oak Ridge National Laboratory, 1962. - W. R. Busing and H. A. Levy

    • OR FLS, A Fortran crystallographic least-squares program, ORNL-TM-305, Oak Ridge, TN : Oak Ridge National Laboratory, 1962. - W. R. Busing, K. O. Martin, and H. A. Levy

    • OR FFE, a FORTRAN crystallographic function and error program, ORNL-TM-306, Oak Ridge, TN : Oak Ridge National Laboratory, 1964. - W. R. Busing, K. O. Martin, and H. A. Levy

    • OR TEP : A Fortran thermal-ellipsoid plot program for crystal structure illustrations, ORNL-3794, Oak Ridge, TN : Oak Ridge National Laboratory, 1965. - Carroll K. Johnson

    • OR TEP-II : a FORTRAN Thermal-Ellipsoid Plot Program for crystal structure illustration, ORNL-5138, Oak Ridge, TN : Oak Ridge National Laboratory, 1976. - Carroll K. Johnson

  • Calls for contributions to Newsletter No. 9


Call for Contributions to the next CompComm Newsletter

The ninth issue of the Compcomm Newsletter is expected to appear around August of 2009 (2008 being an IUCr congress year) 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 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
WWW: http://neutron.nrc-cnrc.gc.ca/peep_e.html#cranswick