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Licensed Unlicensed Requires Authentication Published by De Gruyter (O) June 3, 2020

A new parallel version of a dichotomy based algorithm for indexing powder diffraction data

Ivan Šimeček EMAIL logo , Aleksandr Zaloga and Jan Trdlička

Abstract

One of the key parts of the crystal structure solution process from powder diffraction data is the determination of the lattice parameters from experimental data shortly called indexing. The successive dichotomy method is one of the most common ones for this process because it allows an exhaustive search. In this paper, we discuss several improvements for this indexing method that significantly reduces the search space and decrease the solution time. We also propose a combination of this method with other indexing methods: grid search and TREOR. The effectiveness and time-consumption of such algorithm were tested on several datasets, including orthorhombic, monoclinic, and triclinic examples. Finally, we discuss the impacts of the proposed improvements.


Corresponding author: Ivan Šimeček, Department of Computer Systems, Faculty of Information Technology, Czech Technical University in Prague, Prague, Czech Republic, E-mail:

Funding source: Czech Technical University in Prague

Award Identifier / Grant number: SGS20/212/OHK3/3T/18

Acknowledgments

This work was supported by the Grant Agency of the Czech Technical University in Prague, grant No. SGS20/212/OHK3/3T/18.

  1. Author contribution: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.

  2. Research funding: This research was funded by Czech Technical University in Prague, grant No. SGS20/212/OHK3/3T/18

  3. Conflict of interest statement: The authors declare no conflicts of interest regarding this article.

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Received: 2020-03-17
Accepted: 2020-05-18
Published Online: 2020-06-03
Published in Print: 2020-07-28

© 2020 Walter de Gruyter GmbH, Berlin/Boston

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