FraGen-GUI

FraGen-GUI is a graphical user interface program for FraGen, which is a real-space structure determination program for inorganic extended frameworks developed by Li et al (J. Appl. Cryst. 2012, 45, 855; DOI: 10.1107/s002188981201878x). FraGen-GUI provides an input panel and an output panel to help users prepare input files for FraGen and interpret output files generated by FraGen. On the input panel, there are four tabs, each of which contains different types of keywords or parameters for FraGen. Users can input their instructions and save them as a text file. The output panel consists of the main display window, the toolbar, the structure list, the tool boxes and the status window. The structure models generated by FraGen are displayed automatically in main display window. Users can perform a series of operations on these models. More importantly, FraGen-GUI can be used to remove duplicated models generated by FraGen, to add bridging atoms missing in FraGen simulations, and to simulate XRD patterns for comparison with experimental results. With the aid of FraGen-GUI, the efficiency of real-space structure determination via program FraGen will be significantly enhanced. FraGen-GUI is a 64-bit Windows application developed with Python 3.6, Matplotlib 2.1.0 plotting library, and VTK 7.1.1 visualization toolkit. It has been tested on 64-bit Windows 7 and 10.

FraGen-GUI是一款面向FraGen的图形用户界面程序，而FraGen是Li等人开发的用于无机扩展骨架的实空间结构解析程序（J. Appl. Cryst. 2012, 45, 855; DOI: 10.1107/s002188981201878x）。FraGen-GUI提供输入面板与输出面板，可协助用户为FraGen准备输入文件，并解读FraGen生成的输出文件。输入面板设有四个标签页，每个标签页均包含FraGen所需的不同类型关键字与参数；用户可在此输入指令并将其保存为文本文件。输出面板由主显示窗口、工具栏、结构列表、工具箱与状态窗口组成。FraGen生成的结构模型将自动显示于主显示窗口中，用户可对这些模型执行一系列操作。尤为关键的是，FraGen-GUI可用于移除FraGen生成的重复模型、补充FraGen模拟中遗漏的桥连原子，以及模拟X射线衍射（XRD）图案以与实验结果进行比对。借助FraGen-GUI，基于FraGen的实空间结构解析效率将得到显著提升。FraGen-GUI是一款64位Windows应用程序，基于Python 3.6、Matplotlib 2.1.0绘图库以及VTK 7.1.1可视化工具包开发完成，已在64位Windows 7和Windows 10系统上完成测试。