User flagged on bulletin board erratic behaviour on real-space refinement/exploding atoms when comparing pandda.inspect to model in coot after export.
Likely cause is difference in restraints and coordinates files in pandda and model building directories - can we change the XCE script to create a sym link to files in model building directory rather than copying restraints file when launching PanDDA jobs?
User could still encounter issue if they regenerate restraints with a different package after merging coordinates in pandda.inspect but I can't see a way around this (other than updating documentation) and atleast the files would be consistent for inspect and refine.
User flagged on bulletin board erratic behaviour on real-space refinement/exploding atoms when comparing pandda.inspect to model in coot after export.
Likely cause is difference in restraints and coordinates files in pandda and model building directories - can we change the XCE script to create a sym link to files in model building directory rather than copying restraints file when launching PanDDA jobs?
User could still encounter issue if they regenerate restraints with a different package after merging coordinates in pandda.inspect but I can't see a way around this (other than updating documentation) and atleast the files would be consistent for inspect and refine.