[buster-discuss] -unique.mtz

[wtempel]

Hello,
I have repeatedly experienced users that were not aware that refine (v
1.6.0) did generate a new R-free flag and used reflections previously
flagged as free in refinement. This behavior is observed when the
flag's MTZ column is named other than "FreeR_flag". With some
experience, and with the help of this message board, I have learned
how to prevent this from happening. Nevertheless, I propose that any
actual or potential switch in the assignment of free reflections
should require explicit and, given the implications, even deliberately
awkward, user intervention. For example, in case the program does not
identify the expected flag column, it could instruct the user how to
specify custom column names and and values on the command line. What
do other users think?
Best regards,
Wolfram Tempel