Two feature requests that I am working on at the moment are the inclusion of spacegroup assignment from the command line or xinfo file, and copying of an existing FreeR set from a reflection file. These are both to aid use of xia2 in an automated context.
The spacegroup assigment can be either in a USER_SPACEGROUP record within the xinfo file or with -spacegroup on the command line. This spacegroup will be used to determine the lattice for integration and the pointgroup. If these are found to be wrong an exception will be raised.
If you assign the screw axes, these need to be in order of cell axis lengths, since otherwise I don't know what order you mean. This means that you may need to assign them as P 21 2 21, say.
The FreeR flag is more straightforward - either provide FREER_FILE in the xinfo file or -freer_file on the command line - the FreeR_flag column will simply be copied out. If the new data go to a higher resolution than the existing free column I don't do anything - you should know what you are doing (I assume) if you are using this option.
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