Dear colleagues,
trying to be a responsible citizen, I occasionally activate the "Copy
Rfree from another MTZ" button in the {Data Reduction|Import
Integrated Data|Import Merged Data} CCP4I task. This appears to have
the unintended effect of setting the "relevant/dataset" (as opposed to
the "obsolete") cell constants to the value provided by the RFREE
file, not the scalepack file to be imported, even though the scalepack
cell constants are shown in the task window.
I should clarify that this use case arises for me when switching (for
numerous reasons) from one diffraction data set to another, both data
sets being approximately, but not precisely, isomorphous.
Is the behavior of cell constant settings I described intended this
way? Am I abusing this specific CCP4I task?
I appreciate your comments and wish everyone Happy Holidays.
Wolfram Tempel
