3.5.2. 自動化所選參數(shù)表(OLEX2使用手冊)
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.
譯文如下:
3.5.2. 自動化所選參數(shù)表
Olex2中有一個簡便的方法用于生成所選參數(shù)表。必須設置一次定義,然后每次重新創(chuàng)建CIF時,它都會自動更新,以指定所選參數(shù)表所需的信息。關鍵指令為“sel cif”后跟參數(shù)——鍵,角,扭轉角(或二面角),然后是參數(shù)掩碼。例如以下指令將選擇所有包含金屬的鍵:“sel cif bonds $M”。如果你想要更加具體,你可以鍵入“sel cif bonds $M $N”用于選擇所有的M-N鍵。有一個快捷方式用于任意原子——“$*”,可用于指定所需原子的位置。例如指令“sel cif angles $* $M $*”將僅選擇中間原子為金屬的鍵角。
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