Hostname: page-component-6766d58669-h8lrw Total loading time: 0 Render date: 2026-05-20T23:38:41.969Z Has data issue: false hasContentIssue false
  • English
  • Français

Software Development for X-Ray Diffraction Analysis 1950-1995

Published online by Cambridge University Press:  06 March 2019

Deane K. Smith  and
Syb Gorter
Deane K. Smith
Affiliation:
Department of Geosciences Materials Research Laboratory The Pennsylvania State University University Park, PA 16802
Syb Gorter
Affiliation:
Gorlaeus Laboratory Department of Chemistry University of Leiden Einsteinweg 5 NL-2333 CC Lieden, The Netherlands
Get access

Abstract

Software has come a long way from the days of plug board wiring and multi-step computations which were characteristic of the 1950s, In the early days, hardware development led software development partlybecause the evolution of the hardware was so rapid and partly because the software was primarily developed for specific units. In those days the major cost was in the hardware and the software development generally involved only salary for relatively few individuals. Modern computer costs are now within the reach of the individual, and the money that goes into programming and programs is now the major cost.

This paper reviews some of the steps in the evolution of software as it affected the analysis of powder diffraction data. Many “new” programs are adaptations of earlier routines to a different computer platform, but there are many truly new programs implementing inproved concepts for extracting crystal information from the digitized diffraction data.

Information

Type
Research Article
Information
Advances in X-Ray Analysis , Volume 39: Forty-Fourth Annual Conference on Applications of X-ray Analysis, July 31 - August 4, 1995 , 1995 , pp. 19 - 27
Copyright
Copyright © International Centre for Diffraction Data 1995

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

Article purchase

Temporarily unavailable

References

Appleman, D. E. and Evans, H. T., Jr. (1973) “Indexing and Least Squares Refinement of Powder Diffraction Data”, U. S. Geological Survey Computer Contribution 20, NTIS Document PB2-16188, pp. i-iv, l-6.Google Scholar
Busing, W. R., Ellison, R. D., Levy, H. A., King, S. P., and Roseberry, R. T. (1968) “The Oak Ridge Computer-Controlled X-ray Diffractometer” ORNL-4143, Oak Ridge National Laboratory, Oak Ridge, TN, pp. 238 plus figures.Google Scholar
Mueller, M. H. and Heaton, L. (1961) “Determination of Lattice Parameters with the Aid of a Computer” ANI-6176, Argonne National Laboratory, Argonne, IL, pp. 29.Google Scholar
Rex, R. (1967) “Numerical Control X-ray Powder Diffractometry” Adv X-ray Anal. Vl0, 366–373.Google Scholar
Rietveld, H. (1969) “A Profile Refinement for Nuclear and Magnetic Structures” J. Appl. Crystallogr. v2, 65–71.Google Scholar
Rietveld, H. (1967) “Line Profiles of Neutron Powder Diffraction Peaks for Structure Refinement” Acta Crystallogr. v22, 151–152.Google Scholar
Smith, D. K. (1988) “Computer Analysis of Diffraction Data” in ”Modern Powder Diffraction”, Bish, D. L. and Post, J. E., Eds., Reviews in Mineralogy, Volume 20, 183–216, Mineralogical Society of America.Google Scholar
Smith, D. K. (1990) “Program Information Exchange Bank”, Abstract, Powder Diffraction Satellite Meeting, Toulouse, France, p. 275.Google Scholar
Smith, D. K. and Gorter, S. (1991) “Powder Diffraction Program Information 1990 Program List”, J. Appl. Crystalogr. v24, 369–402.Google Scholar