Analysing Neutron Scattering Data with the Cambridge Crystallographic Subroutine Library (CCSL)

Article type: Research Article

Authors: Brown, P.J.

Affiliations: Institut Laue Langevin, BP 156, Grenoble, Cedex France

Abstract: The Cambridge Crystallographic Subroutine Library (CCSL) is a library designed to facilitate crystallographic calculations. It defines a data format for describing both nuclear and magnetic structures. Procedures contained in the library use these data to calculate properties which depend on the structure. Subroutines are provided to evaluate quantities such as the structure factor and its differentials with respect to the crystallographic parameters, bond lengths and angles, the indices of magnetic reflections, fourier series etc. The library also includes a selection of main programs for carrying out common tasks; these call the subroutines as required. Examples are given of how the procedures of CCSL can be pieced together to construct powerful programs to analyse different kinds of neutron scattering data. In conclusion some developing ideas for a C++ class library with a similar purpose to CCSL are outlined.

DOI: 10.1080/10238169608200064

Journal: Journal of Neutron Research, vol. 4, no. 1-4, pp. 25-32, 1996