calculated SF's

Balaji Bhyravbhatla balaji at VAL.SB.FSU.EDU
Thu Mar 4 20:08:29 EST 1999


Dear All,
I would like to output my SCALED model structure factors (fcalcs) from
the 
2fofc or the fofc map input file. So far I have only been able to output
the
UNSCALED fcalcs and would like to know where I am going wrong. This is
similar 
to getting an output from rstats or sigmaa in CCP4 but I don't want to
go 
back and forth so ....
To get the fcalcs out I am using write statements in the input file.
I have one statement:

   do (fcalc=$k2*fcalc) (all)            { apply scaling to all
reflections }
 remarks
*****************************************************************
  remarks write out the fcalc to a file
  write reflection fcalc output=$output_calc end
 remarks
*****************************************************************

and also one here:

      do (diff = combine(fom * ampl(fobs), phase(fcalc)) ) ( centric and
sel=1  ) 
   remarks
*******************************************************************
   remarks Write out the Fcalc and diff terms.....

   write reflection diff fcalc fobs output=$output_diff1 end
   remarks
*******************************************************************

and one at:

   do (map1=ft(diff))  ( sel=1 ) 
 
   remarks
*******************************************************************
   remarks Write out the Fcalc and diff terms.....

   write reflection diff fcalc fobs output=$output_diff2 end
   remarks
*******************************************************************

These statements are in between the  nfo-mfc_phicalc_map.inp file and I
have
not changed anything else. But all the output files have the same FCALC
numbers and not the scaled ones I am looking for.

Any suggestions?

Thanks in advance.

Balaji
-- 
Dr. Balaji Bhyravbhatla                           
Institute of Molecular Biophysics, FSU                   
Room 412 -- (850) 644 6547                       
balaji at sb.fsu.edu OR bbhyravbhatla at hotmail.com



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