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3.13 Space Group and Symmetry

Occasionally you may want to know the space group of a particular molecule. Interactively (for maps) you can see it using the Map Properties button in the Molecule Display Control dialog.

There is a scripting interface function that returns the space group for a given molecule 1:

(show-spacegroup imol)

You can force a space group onto a molecule using the following:

(set-space-group imol space-group)

where space-group is one of the standard CCP4 space group names (e.g. "P 21 21 21").

To show the symmetry operators of a particular molecule use: (get-symmetry imol) which will return a list of strings.


Footnotes

[1] if no space group has been assigned it returns ``No spacegroup for this molecule''