A happy new year to everyone!<div><br></div><div>I have the following line in my $HOME/.autoBUSTER file:</div><div><br></div><div>ColumnName_FreeR_flag_allowed=" I FreeR_flag| I RFREE| I FREE_phenix| I Free-Phenix"</div>
<div><br></div><div>My reflection file has a RFREE column (SFTOOLS-generated label), but no FreeR_flag column. Nevertheless, </div><div>% refine -p ../201101071337.pdb -m ../output_THINSHELLS.mtz</div><div><br></div><div>
will produce this output:</div><div><output></div><div><div> ESC[1mNOTEESC[m : using file with column FreeR_flag</div><div> (../output_THINSHELLS-unique.mtz) instead of</div><div> ../output_THINSHELLS.mtz</div>
<div><br></div><div> F/SIGF pairs : F_cls,SIGF_cls</div><div><br></div><div> ##############################################################################</div><div> # refining against F_cls,SIGF_cls with: FreeR_flag</div>
<div> ##############################################################################</div></div><div></output></div><div><br></div><div>Must I still specify "ColumnName_FreeR_flag=RFREE" ?</div><div><br></div>
<div>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.</div>
<div><br></div><div>Many thanks for any helpful comments.</div><div>Wolfram</div>