*** For details on how to be removed from this list visit the *** *** CCP4 home page http://www.ccp4.ac.uk ***
On Mon, 2006-10-30 at 10:15 -0500, S.G. Jackson wrote: > *** For details on how to be removed from this list visit the *** > *** CCP4 home page http://www.ccp4.ac.uk *** > > > Hi, This may be a stupid question however a colleague and I engaged in > a discussion about this and were looking for a clarification! > > When we set aside some fraction of our data for the Rfree calculations > we do this by assigning that subset of data a number to distinguish it > from the data we will use during refinement. While running various > refinement programs from ccp4 we tell the programs which number to use > for identifying data to be used for the Rfree calcs, but when running > coot we are never given the option to do so (atleast i have not > encountered this option). > Does coot recognize in the input file which > subset of the data should be excluded or does it use all of the > data???? It depends on which interface you use to calculate structure factors. The usual way is running refmac and that will use the Rfree flag if you have it. More esoterically (and I doubt that this is what you had in mind), we have: (calc-phases-generic file-name); will use the Rfree flag if you have it (it runs refmac). (map-from-mtz-calc-phases file-name f sigf imol); will not use the Rfree flag HTH, Paul.
