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QtUCP——一个用于在电子衍射实验中使用双倾和旋转倾转支架确定晶胞参数的程序。

QtUCP-a program for determining unit-cell parameters in electron diffraction experiments using double-tilt and rotation-tilt holders.

作者信息

Zhao Hongsheng, Wu Deqi, Yao Jincheng, Chang Aimin

机构信息

Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Urumqi 830011, People's Republic of China.

出版信息

Ultramicroscopy. 2008 Nov;108(12):1540-5. doi: 10.1016/j.ultramic.2008.05.001. Epub 2008 May 14.

Abstract

A computer program, QtUCP, has been developed based on several well-established algorithms using GCC 4.0 and Qt 4.0 (Open Source Edition) under Debian GNU/Linux 4.0r0. It can determine the unit-cell parameters from an electron diffraction tilt series obtained from both double-tilt and rotation-tilt holders. In this approach, two or more primitive cells of the reciprocal lattice are determined from experimental data, in the meantime, the measurement errors of the tilt angles are checked and minimized. Subsequently, the derived primitive cells are converted into the reduced form and then transformed into the reduced direct primitive cell. Finally all the patterns are indexed and the least-squares refinement is employed to obtain the optimized results of the lattice parameters. Finally, two examples are given to show the application of the program, one is based on the experiment, the other is from the simulation.

摘要

基于多种成熟算法,利用Debian GNU/Linux 4.0r0下的GCC 4.0和Qt 4.0(开源版)开发了一个名为QtUCP的计算机程序。它可以从双倾转和旋转倾转支架获得的电子衍射倾斜系列中确定晶胞参数。在这种方法中,从实验数据中确定两个或更多倒易晶格的原胞,同时检查并最小化倾斜角的测量误差。随后,将导出的原胞转换为简约形式,然后转换为简约直接原胞。最后对所有图案进行指标化,并采用最小二乘法精修以获得晶格参数的优化结果。最后给出了两个例子来说明该程序的应用,一个基于实验,另一个来自模拟。

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