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Scattering maps from strained or disordered nanostructures around a Bragg reflection can be either computed quickly using approximations and a (fast) Fourier transform or obtained using individual atomic positions. In this article, it is shown that it is possible to compute up to 4 × 1010 reflections atoms s-1 using a single graphics card, and the manner in which this speed depends on the number of atoms and points in reciprocal space is evaluated. An open-source software library (PyNX) allowing easy scattering computations (including grazing-incidence conditions) in the Python language is described, with examples of scattering from non-ideal nanostructures.
Keywords: X-ray scattering; nanostructures; grazing-incidence diffraction; distorted-wave Born approximation; DWBA; coherent diffraction; graphical processing units; GPU.
Supporting information
![]() | Text file https://doi.org/10.1107/S0021889811009009/hx5119sup1.txt |