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The make_whole method on a cursor implies that that there is a center kwarg that can be used to optionally re-center the system when unwrapping molecules that are split across the periodic boundary. However, this only appears to be applied to the Cursor base class, not, e.g. CursorsM. In this case, it needs to be passed as a positional argument:
The
make_whole
method on a cursor implies that that there is acenter
kwarg that can be used to optionally re-center the system when unwrapping molecules that are split across the periodic boundary. However, this only appears to be applied to theCursor
base class, not, e.g.CursorsM
. In this case, it needs to be passed as a positional argument:It would also be nice if the
center
kwarg was exposed when callingmake_whole
on thesire.system._system.System
object.The text was updated successfully, but these errors were encountered: