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

译文如下：

3.6.2. 更改空间群设置

Olex2提供“sgs”指令用于更改空间群设置(晶胞选择和轴)。对于单斜空间群，键入：

>>sgs axis_cellchoice [output HKL file name]

示例：

>>sgs b1 b1.hkl

更改当前空间群设置，使“b”成为主轴，并为单胞选择“1”，并创建转换衍射点的b1.hkl文件。也可以仅仅键入主轴，例如“a”或“c”。请注意，由于没有用于转换的方差-协方差矩阵，因此将估计单胞的esd。

对于正交空间群，目前只有“sgs abc”有效，这可以将空间群设置转化为标准设置。Olex2将根据设置更改晶胞，修正有原子的坐标以及ADP(若存在)，并且，若提供了输出HKL文件的名称，则根据转换设置创建新的HKL文件。如有需要，你必须选择该文件用于精修。

要查看当前空间群设置，请键入：

>>echo sgs()

3.6.3. 转换三斜晶胞的轴

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

公众号文章链接：

https://mp.weixin.qq.com/s?__biz=MzU0NjkzMTM1MQ==&mid=2247485350&idx=1&sn=224a517fb9d57d05f3da10e804b5bec0&chksm=fb57505ecc20d948bdcda503973eb864abd8facdbaaa92bc97ff4dfba85f631d244c8076b01c&token=1126004319&lang=zh_CN#rd