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Novel phasing method using the origin-free modulus sum function expressed in terms of the absolute electron density.
Acta Crystallographica Section A: Foundations and Advances ( IF 1.9 ) Pub Date : 2020-06-01 , DOI: 10.1107/s2053273320004945
Jordi Rius 1
Affiliation  

The origin‐free modulus sum function S M refines the set Φ of phases of the structure factors by maximizing the coincidence between the experimental origin‐free modulus function and the calculated one in terms of the ρ(Φ)2 density function [Rius, J. (1993). Acta Cryst. A49 , 406–409]. Maximization is normally achieved through the recursive application of a Fourier‐based algorithm. The purpose of the present study is: (i) to show that ρ(Φ)2 can be replaced by |ρ(Φ)| in S M; (ii) to illustrate the viability of the corresponding phasing algorithm with experimental data.

中文翻译:

使用以绝对电子密度表示的无源模量和函数的新型定相方法。

无原点模量和函数S M通过最大化实验无原点模量函数与根据 ρ(Φ) 2密度函数计算的模量函数之间的重合度来细化结构因子相的集合 Φ [Rius, J .(1993)。阿克塔水晶。A 49 , 406–409]。最大化通常是通过基于傅里叶的算法的递归应用来实现的。本研究的目的是: (i) 证明 ρ(Φ) 2可以用 |ρ(Φ)| 代替 SM中;(ii) 用实验数据说明相应的定相算法的可行性。
更新日期:2020-07-01
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