A new parallel and GPU version of aTREOR-based algorithm for indexing powder diffraction data

Abstract

One of the key parts of the crystal structure solution process from powder diffraction data is indexing – the determination of the lattice parameters from experimental data. This paper presents a modification of theTREORindexing method that makes the algorithm suitable and efficient for execution on graphics processing units. TheTREORalgorithm was implemented in its pure form, which can be simply described as a `brute-force' approach. The effectiveness and time consumption of such an algorithm was tested on several data sets including monoclinic and triclinic examples. The results show the potential of using GPUs for indexing powder diffraction data.