一种使用以绝对电子密度表示的无原点模量和函数的新型相位法。
Novel phasing method using the origin-free modulus sum function expressed in terms of the absolute electron density.
作者信息
Rius Jordi
机构信息
Institut de Ciència de Materials de Barcelona, CSIC, Campus de la UAB, Bellaterra, Catalonia 08193, Spain.
出版信息
Acta Crystallogr A Found Adv. 2020 Jul 1;76(Pt 4):489-493. doi: 10.1107/S2053273320004945. Epub 2020 Jun 1.
Abstract
The origin-free modulus sum function S 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) 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) can be replaced by |ρ(Φ)| in S; (ii) to illustrate the viability of the corresponding phasing algorithm with experimental data.
摘要
无原点模量和函数S通过使实验无原点模量函数与根据ρ(Φ)密度函数计算得到的函数之间的吻合度最大化，对结构因子的相位集Φ进行了细化[里乌斯，J.（1993年）。《晶体学报》A49卷，406 - 409页]。最大化通常通过基于傅里叶的算法的递归应用来实现。本研究的目的是：（i）表明在S中ρ(Φ)可以被|ρ(Φ)|取代；（ii）用实验数据说明相应的定相算法的可行性。
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