[buster-discuss] free reflections

[wtempel]

A happy new year to everyone!

I have the following line in my $HOME/.autoBUSTER  file:

ColumnName_FreeR_flag_allowed=" I FreeR_flag| I RFREE| I FREE_phenix| I
Free-Phenix"

My reflection file has a RFREE column (SFTOOLS-generated label), but
no FreeR_flag column. Nevertheless,
% refine -p ../201101071337.pdb -m ../output_THINSHELLS.mtz

will produce this output:
<output>
 ESC[1mNOTEESC[m : using file with column FreeR_flag
        (../output_THINSHELLS-unique.mtz) instead of
        ../output_THINSHELLS.mtz

 F/SIGF pairs : F_cls,SIGF_cls

 ##############################################################################
 # refining against F_cls,SIGF_cls with: FreeR_flag
 ##############################################################################
</output>

Must I still specify "ColumnName_FreeR_flag=RFREE" ?

May I suggest to change the "refine" command's default behavior such that
refinement is aborted when there is any ambiguity regarding the R-free
column. The current default caries the risk of inconsistencies of free
reflection use between refinement runs with consequent "cross-contamination"
of the cross validation measure.

Many thanks for any helpful comments.
Wolfram
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