3.5.2. 自动化所选参数表(OLEX2使用手册)
原文如下:
Automate tables of selected parameters
There is an easy way in Olex2 to automate the generation of the selected tables. You have to put the definitions once and then every time the CIF is recreated it is automatically updated to specify the information required for the selected parameter tables. The key command is ‘sel cif’ followed by the parameter – bond, angle, torsions (or dihedrals) and then followed by the parameter mask. For example the following command will select all metal containing bonds ‘sel cif bonds $M’. If you want to be more specific, you can put ‘sel cif bonds $M $N’ to select bonds only from metal to N atoms. There is also a shortcut for any atom – ‘$*’ which can be used to specify the position of the desired atom. For example this command ‘sel cif angles $* $M $*’ will selec only angles where the metal is in the middle.
译文如下:
3.5.2. 自动化所选参数表
Olex2中有一个简便的方法用于生成所选参数表。必须设置一次定义,然后每次重新创建CIF时,它都会自动更新,以指定所选参数表所需的信息。关键指令为“sel cif”后跟参数——键,角,扭转角(或二面角),然后是参数掩码。例如以下指令将选择所有包含金属的键:“sel cif bonds $M”。如果你想要更加具体,你可以键入“sel cif bonds $M $N”用于选择所有的M-N键。有一个快捷方式用于任意原子——“$*”,可用于指定所需原子的位置。例如指令“sel cif angles $* $M $*”将仅选择中间原子为金属的键角。
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