A novel iterative solution to the phase problem.

IF 1.8 4区材料科学 Acta Crystallographica Section A Pub Date : 2012-03-01 Epub Date: 2012-01-12 DOI:10.1107/S0108767311052561

Jianglin Feng

引用次数: 3

Abstract

A new Fourier cycling phasing method is proposed based on the mathematical principle of the global minimization. In reciprocal space, the Fourier coefficient is of a mixed form of the normalized structure factors (2E(o)(2) - E(c)(2))E(c), while in direct space the Fourier map is modified with a peak-picking procedure. This method does not use any preliminary information and does not rely on any critical parameter; it can start with either randomly assigned phases or fixed phases (all zeros). This method performs significantly better than the commonly used forms of Fourier cycling.

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相位问题的一种新的迭代解。

基于全局最小化的数学原理，提出了一种新的傅立叶循环相位法。在互反空间中，傅里叶系数是归一化结构因子(2E(o)(2) - E(c)(2))E(c)的混合形式，而在直接空间中，傅里叶映射用挑峰过程进行了修改。该方法不使用任何初步信息，不依赖于任何关键参数;它可以从随机分配的阶段开始，也可以从固定的阶段开始(都是零)。这种方法明显优于常用的傅里叶循环形式。

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 化学-晶体学

自引率

11.10%

发文量

审稿时长

3 months

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.

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