This software package implements functions to simulate spherical, ellipsoid and cubic polyatomic nanoparticles with arbitrary crystal structures and to calculate the associated pair-distribution function and X-ray/neutron total-scattering signals. It also provides a target function that can be used for simultaneous fitting of small- and wide-angle total scattering data in real and reciprocal spaces. The target function can be generated either as a sum of weighted residuals for individual datasets or as a vector of residuals suitable for optimization using multi-criteria algorithms (e.g. Pareto methods).
Documentation / User Guide
Gagin, A. and Levin, I. Combined fitting of small- and wide-angle X-ray total scattering data from nanoparticles: benefits and issues J. Appl. Cryst. 47, 619 (2014)