!
! Calculate an overall anisotropic B correction
! Add this correction to existing contents of Fpartial
! This should allow use of anisotropic B during refinement without
! mucking up the observations FOBS.
! On entry:
!	FPART	= previously calculated corrections >> NOT INCLUDING Baniso <<
!		  (e.g. bulk solvent correction)
!	FCALC	= current FCALC
!		  NB: This does NOT include FPART 
!		  (this is normal for XPLOR; XPLOR does not include FPART 
!		  in the value stored in FCALC, so I have to maintain it myself.
!	FOBS	= observed data (untouched; leave my observations alone!)
! On exit:
!	FPART	= original FPART + newly calculated anisotropic B correction
!	FOBS	= observed data (untouched; leave my observations alone!)
!	FCALC	= current FCALC
!
! Ethan A Merritt - December 1995
!
xrefine

!   print R-factor		! Starting point

    optimize overall		! FCALC = Bani * (FC + FPART)
	anisotropic = true
	nstep = 40
    end

    !
    ! FPART now becomes the total corrected FCALC, with phase inverted
    !
    do complex (FPART = FPART + FCALC)
    do phase   (FPART = FPART + 180.)

    !
    ! Re-calculate FCALC (remember - stored value will not include FPART)
    !
    update-fcalc

    !
    ! OK, now we make FPART be the difference between the corrected and
    ! the uncorrected FCALC
    !
    do complex (FPART = FPART + FCALC)
    do phase   (FPART = FPART + 180.)

    update-fcalc
    print R-factor

end