A novel algorithm for calculation of Fourier and asymmetric units.

IF 1.9 4区材料科学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Acta Crystallographica Section A: Foundations and Advances Pub Date : 2023-11-01 Epub Date: 2023-09-25 DOI:10.1107/S2053273323007714

Frantisek Pavelcik

引用次数: 0

Abstract

A new method is presented for determining asymmetric and Fourier units based on plane groups for all space groups. These units are specifically designed to improve the calculation of fast Fourier transforms compared with the units derived from asymmetric units in the International Tables for Crystallography, Vol. A. The algorithm can be easily implemented into existing crystallographic programs using a short computer code.

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一种计算傅立叶和不对称单位的新算法。

针对所有空间群，提出了一种基于平面群的非对称傅立叶单元的确定方法。与《国际晶体学表》（International Tables for Crystallogy，Vol.A）中的非对称单位相比，这些单位是专门设计的，以改进快速傅立叶变换的计算。使用简短的计算机代码，该算法可以很容易地实现到现有的晶体学程序中。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Acta Crystallographica Section A: Foundations and Advances CHEMISTRY, MULTIDISCIPLINARYCRYSTALLOGRAPH-CRYSTALLOGRAPHY

CiteScore

2.60

自引率

11.10%

发文量

419

期刊介绍： Acta Crystallographica Section A: Foundations and Advances publishes articles reporting advances in the theory and practice of all areas of crystallography in the broadest sense. As well as traditional crystallography, this includes nanocrystals, metacrystals, amorphous materials, quasicrystals, synchrotron and XFEL studies, coherent scattering, diffraction imaging, time-resolved studies and the structure of strain and defects in materials. The journal has two parts, a rapid-publication Advances section and the traditional Foundations section. Articles for the Advances section are of particularly high value and impact. They receive expedited treatment and may be highlighted by an accompanying scientific commentary article and a press release. Further details are given in the November 2013 Editorial. The central themes of the journal are, on the one hand, experimental and theoretical studies of the properties and arrangements of atoms, ions and molecules in condensed matter, periodic, quasiperiodic or amorphous, ideal or real, and, on the other, the theoretical and experimental aspects of the various methods to determine these properties and arrangements.