! BULKSOL.INP
!
! Use Babinet principal to represent model for bulk solvent, as suggested by
! Dale Tronrud.
!		Fc = (1 - Ksol exp(-Bsol*s**2))Fc
!
! First we calculate Fc with no solvent correction, then calculate correction
! and store in Fpartial so that it is used during subsequent refinement
!
! On entry should have:
!	$KSOL, $BSOL    set to desired values
!	$KBSOLNAME	set to filename for PRINT output
!			"" will produce no output at all
!
!	also should have set resolution limits to include low-res data
!
! Notes:
!	The output is in the form of gnuplot data files.  This will only
! work if you are running my modified version of XPLOR which formats some
! stuff (notably R-factor tables) for gnuplot rather than for Mathematica.
!
! Ethan A Merritt - 1995


xrefine
    mbins = 25
    update-fcalc
!   print R-factor
end

!
! Write header records to output file
!
    if ($KBSOLNAME # "") then
   	eval ($outfile = $KBSOLNAME + ".gnu")
   	set print   $outfile end
   	set display $outfile end
    end if
    display # With no scaling FFK = $FFK    R = $R
    display # With Ksol = $KSOL  Bsol = $BSOL   FFK becomes   $FFK


xrefine
    do amplitude ( FPART = FCALC * $KSOL * EXP( -S()*S() * $BSOL ) )
    do phase     ( FPART = 180. + FCALC )
    update-fcalc
    print R-factor

    optimize overall-bfactor
	nstep=20
	anisotropic=false
    end
   
    if ($KBSOLNAME # "") then
   	eval ($outfile = $KBSOLNAME + "r.gnu")
   	set print   $outfile end
    	set display $outfile end
    end if
    display # With Ksol = $KSOL  Bsol = $BSOL   FFK becomes   $FFK
    display # Optimization of overall Biso yields Delta B = $BSHIFT
    print R-factor

end