This PR fixes a true bug and a weird behavior in matchmaps.mr
The bug
The _restore_ligand_occupancy() call signature had been updated, but the call to this method inside of compute_mr_difference_map() had not, leading to an error thrown when using matchmaps.mr. This is now fixed as of this PR, and shortly as of matchmaps 0.3.1.
The weird behavior
In the vanilla matchmaps function, phenix.refine outputs are titled either XXX_rbr_to_YYY or YYY_rbr_to_self, as appropriate. When putting together matchmaps.mr, a hacky reverse compatibility led to all refinement outputs having the _rbr_to_self format, even when this was not accurate. This behavior is now fixed via an extra argument to rigid_body_refinement_wrapper() which is only used in the MR case.
This PR fixes a true bug and a weird behavior in
matchmaps.mrThe bug
The
_restore_ligand_occupancy()call signature had been updated, but the call to this method inside ofcompute_mr_difference_map()had not, leading to an error thrown when usingmatchmaps.mr. This is now fixed as of this PR, and shortly as of matchmaps 0.3.1.The weird behavior
In the vanilla
matchmapsfunction,phenix.refineoutputs are titled eitherXXX_rbr_to_YYYorYYY_rbr_to_self, as appropriate. When putting togethermatchmaps.mr, a hacky reverse compatibility led to all refinement outputs having the_rbr_to_selfformat, even when this was not accurate. This behavior is now fixed via an extra argument torigid_body_refinement_wrapper()which is only used in the MR case.