3.4.5. 修改原子半径(OLEX2使用手册)
原文如下:
Modifying atomic radii
There is a way to modify atomic radii used for visualisation and calculations in Olex2. Some procedures (like CalcVoid) can take a file which contains element and it’s radius a line, however if you work in an area where atomic radii differ from the ones Olex2 uses, you can modify them permanently by creating a file called radii.xld in DataDir(). The file’s structure should be like this:
<elements
<Sr bonding="2.15" vdw=”2” sfil=”1.65” pers=”0.3”>
<Nd …>
>
You need to specify only the elements and radii you want to override. This file will be loaded on Olex2 startup. If you want to modify radii only for one section, you can use similar file and call ‘load radii file_name’ or if you have a file with element and it’s radius a line, you can specify what radii to load like ‘load radii bonding file_name’.
译文如下:
3.4.5. 修改原子半径
Olex2中有一种方法可以更改用于可视化和计算的原子半径。有些过程(例如CalcVoid)可以引用每行为元素及其半径的文件作为其所用半径,但如果你在原子半径与Olex2使用的半径不同的区域工作,则可以通过在DataDir()中创建一个名为radii.xld的文件以永久更改其半径。该文件的结构应如下所示:
<elements
<Sr bonding="2.15"vdw="2" sfil="1.65" pers="0.3">
<Nd …>
>
你只需要指定要替代的元素和半径即可。此文件将在Olex2启动时加载。如果你只想对某一部分的半径进行修改,则可以使用类似的文件并键入“load radii file_name”指令,或者你有一个文件,其中元素及其半径在同一行,则可以指定要加载的半径,如键入“load radii bondingfile_name”指令。
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