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
