1.1. 语法理解(OLEX2使用手册)

原文如下：

Understanding the Syntax

Selection: If one or more atoms are selected on the screen, then any command that acts on a selection will apply to the selected atoms only. If there is no selection, it will apply to all atoms. Instead of making a selection on the screen, a list of atom names can also be supplied. If a command has been successful, the selection will disappear. (Although there are a couple of exceptions to this rule)

Mode: If Olex2 is in a Mode, the chosen action will be applied to all subsequently clicked atoms. The mouse pointer will change from the default arrow symbol to signify that Olex2 is in a mode. To get out of a mode, simply press the ESC key.

Syntax used in this document:

{a, b, c}: choice of a, b or c. For example: fix {occu, xyz, Uiso} [atoms] means 'fix occu [atoms]', 'fix xyz [atoms]', 'fix Uiso [atoms]'.

[val=2]: optional parameter. This parameter is not required for the command to work, and if it is not supplied, the default value will be used.

-k: This is an option switch.

i: Italic characters are used for variables.

[atoms] means an optional list of atoms. Any atoms that are selected will automatically be present in this list. If there are no selected atoms, all atoms will be in this list. Alternatively, the atom names of the atoms that should appear in this list can be typed by hand.

atoms means a compulsory list of atoms. Any atoms that are selected will automatically be present in this list. Alternatively, the atom names of the atoms that should appear in this list can be typed by hand.

Capital Letters are used for commands that will directly affect the structure model in the refinement. These commands will become part of the structure model and will appear in the ShelX input file. Please note that these commands can be typed either in upper or lower case.

Example Commands are represented in this format: refine 4 20 and can be typed exactly as they are given. In this example, the structure will be refined with 4 refinement cycles and 20 electron density peaks will be returned from the electron density map integration.

译文如下：

1.1.  语法理解

选择：若屏幕中的一个或多个原子被选中，则作用于选择的任何指令将只应用于选定的原子。若未作选择，则应用于所有原子。也可以提供原子名称列表来代替在屏幕上进行选择。若指令成功，选择将消失。(尽管这条规则有几个例外)

模式：若Olex2处于某种模式，则所选操作将应用于所有随后点击的原子。鼠标指针将从默认的箭头符号更改为表示Olex2处于某种模式的符号。要退出模式，只需按下Esc键。

本文档中使用的语法：

{a, b, c}：选择a、b或c。例如：fix {occu, xyz, Uiso} [atoms]表示“fix occu [atoms]”，“fix xyz [atoms]”，“fix Uiso [atoms]”。

[val=2]：可选参数。此参数不是指令工作所必需的，若未提供，将使用默认值。

-k：这是一个选项开关。

i：斜体字符用于变量。

[atoms]表示可选的原子列表。任何被选定的原子都将自动出现在此列表中。若无选定原子，则所有原子都将在此列表中。或者，应当出现在此列表中的原子的原子名称可以手动键入。

atoms表示强制的原子列表。任何被选定的原子都将自动出现在此列表中。或者，应当出现在此列表中的原子的原子名称可以手动键入。

Capital Letters(大写字母)用于直接影响精修中的结构模型的指令。这些指令将成为结构模型的一部分，并将出现在ShelX输入文件中。请注意，这些指令可以用大写或小写输入。

Example Commands(示例指令)以如下格式表示：refine 4 20，并且可以完全按照给定格式键入。在本例中，将对结构进行4轮精修，并且将从电子密度图积分中返回20个电子密度峰。(即精修4轮，显示20个Q峰)

辅助视频：https://www.bilibili.com/video/BV1rv411a7Gi?pop_share=1