原文如下：

Change space group settings

Olex2 provides the 'sgs' command to change the space group settings (cell choice and the axis). For a monoclinic space group, type:

>>sgs axis_cellchoice [output HKL file name]

For example:

>>sgs b1 b1.hkl

changes the current space group setting to make the 'b' the principal axis and for the cell choice '1' and creates the b1.hkl file with transformed reflections. It is also possible to enter just the principle axis, like 'a' or 'c'. Please note that the cell esd's will be estimated since no variance-covariance matrix is available for the transformation.

For orthorhombic space groups, at the moment, only 'sgs abc' is valid to transform settings to standard. Olex2 will change the cell the setting accordingly, modify all the atomic coordinates and the ADS’s (if any) and, if the output HKL file name is provided, creates the new HKL file according to the transformation. You will have to choose that file for the refinement if needed.

To find out current space group settings, type:

>>echo sgs()

Transforming the axes of a triclinic cell

sgs 1 0 0 0 0 1 0 1 0 P-1

譯文如下：

3.6.2. 更改空間群設置

Olex2提供“sgs”指令用于更改空間群設置(晶胞選擇和軸)。對于單斜空間群，鍵入：

>>sgs axis_cellchoice [output HKL file name]

示例：

>>sgs b1 b1.hkl

更改當前空間群設置，使“b”成為主軸，并為單胞選擇“1”，并創(chuàng)建轉換衍射點的b1.hkl文件。也可以僅僅鍵入主軸，例如“a”或“c”。請注意，由于沒有用于轉換的方差-協(xié)方差矩陣，因此將估計單胞的esd。

對于正交空間群，目前只有“sgs abc”有效，這可以將空間群設置轉化為標準設置。Olex2將根據(jù)設置更改晶胞，修正有原子的坐標以及ADP(若存在)，并且，若提供了輸出HKL文件的名稱，則根據(jù)轉換設置創(chuàng)建新的HKL文件。如有需要，你必須選擇該文件用于精修。

要查看當前空間群設置，請鍵入：

>>echo sgs()

3.6.3. 轉換三斜晶胞的軸

sgs 1 0 0 0 0 1 0 1 0 P-1

公眾號文章鏈接：

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