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The TOPAS symbolic computation system

Published online by Cambridge University Press:  06 March 2012

A. A. Coelho ,
J. Evans ,
I. Evans ,
A. Kern  and
S. Parsons
A. A. Coelho*
Affiliation:
72 Cedar Street, Wynnum, 4178 Brisbane, Australia
J. Evans
Affiliation:
Department of Chemistry, Durham University, Science Laboratories, South Road, Durham DH1 3LE, UK
I. Evans
Affiliation:
Department of Chemistry, Durham University, Science Laboratories, South Road, Durham DH1 3LE, UK
A. Kern
Affiliation:
Bruke rAXS, Karlsruhe, Germany
S. Parsons
Affiliation:
School of Chemistry, The University of Edinburgh, King’s Buildings, W. Mains Road, Edinburgh, Scotland, EH9 3JJ
*
a)Author to whom correspondence should be addressed. Electronic mail: [email protected]
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Abstract

Computer algebra removes much of the drudgery from mathematics; it allows users to formulate models by using the language of mathematics and to have those models evaluated with little effort. This symbolic form of representation is often thought of as being separate to dedicated computational programs such as Rietveld refinement. These dedicated programs are often written in low level languages; they are relatively inflexible in what they do and modifying them to change functionality in a small manner is often a major programming task. This paper describes a symbolic system that is integrated into the dedicated Rietveld refinement program called TOPAS. The symbolic component allows large functional changes to be made at run time and with a relatively small amount of effort. In addition, the system as a whole reduces the programming complexity at the developmental stage.

Keywords

symbolic computationcomputer algebraRietveld refinement
Type
Powder Diffraction Software
Information
Powder Diffraction , Volume 26 , Supplement S1 , December 2011 , pp. S22 - S25
Copyright
Copyright © Cambridge University Press 2011

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References

Bruker AXS (2011). TOPAS, V5.0. (Computer Software), Bruker AXS, Karlsruhe, Germany.Google Scholar
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