Thanks a lot!
> Hailiang Zhang wrote: >> Hi, >> >> I want to calculate the R factor based on the given Fo, Fc, and sigFo by >> a >> mtz file. Can some CCP4 tools do this? Thanks! >> >> Best Regards, Hailiang >> > > Yes- rstats > > something like > > rstats hklin sfall.mtz hklout rescaled.mtz <<eof-rstats > LABIN FP=FP SIGFP=SIGFP FC=FC PHIC=PHIC > TITLE FP column scaled to FC > #RESOLUTION 999.0 2.6 ! default is 1 to 100 Ang > PRINT LAST ! default is LAST > CYCLES 10 ! default is 6 > !LIST 0 > OUTPUT FOFC ! default is FOFC > SCALE 1.0 ! 52.5 ! default is 1.0 > !REJECT DELTA 4000 ! default is no rejections > WEIGHTING_SCHEME NONE ! default is NONE > WIDTH_OF_BINS RTHETA=0.005 FBINR=100 ! defaults are .01 and 1000 > PROCESS FCAL ! default is FCAL > eof-rstats > > > This will rescale Fc to Fo or vice versa, depending on "process". > But if they are already optimally scaled that shouldn't make any > difference. > it prints out R and weighted R in bins and overall. > > OR, scaleit, using > labin FP=FP SIGFP=SIGFP FPH1=Fc > And take R-merge on F as R?? > > OR, use fft to calculate an Fc,Phic map and use sfall to calculate > structure factors > from the map (should precisely replicate the input Fc) giving it the Fobs > for reference > >
