LIST Instruction

LIST m [#] mult [1]


m = 0:  No action
 
m = 1:  Write h,k,l, Fo, Fc and phase (in degrees) to .fcf in XPLOR
        format. Only unique reflections after removing systematic
        absences, scaling [to an absolute scale of F(calc)], applying
        dispersion and extinction or SWAT corrections (if any), and
        merging equivalents including Friedel opposites are included.
        If Fo^2 was negative, F(obs) is set to zero.  Reflections
        suppressed by OMIT or SHEL [or reserved for R(free)] are not
        included.
 
m = 2:  Write h,k,l, Fo, sigma(Fo) and phase angle in degrees in
        FORMAT(3I4,2F8.2,I4) for the reflection list as defined for
        m = 1.
 
m = 3:  Write h,k,l, Fo, sigma(Fo), A(real) and B(imag) in
        FORMAT(3I4,4F8.2), the reflections being processed exactly
        as for m = 1.
 
m = 4:  Write h,k,l, Fc^2, Fo^2, sigma(Fo^2) and a one-character
        status flag. Fo^2 are scaled to Fc^2 and possibly corrected
        for extinction, but no corrections have been made for
        dispersion and no further merging has been performed.
        FORMAT(3I4,2F12.2,F10.2,1X,A1) is employed.  The status flag
        is 'o' (observed), 'x' [observed but suppressed using'OMIT h k l'
        SHEL or reserved for R(free)], or '*lt;' (Fo^2 is less than
        t.sigma(Fo^2), where t is one half of the F-threshold s
        specified on an OMIT instruction).
 
m = 5:  Write h,k,l, Fo, Fc, and phase in degrees in FORMAT
        (3I4,2F10.2,F7.2) for the reflection list as defined for
        m = 1.  Like the m = 1 option, this is intended for input to
        standard macromolecular FFT programs (such as W. Furey's PHASES
        program), thereby providing a route to a graphical display of
        the electron density.
For m = 4 only, mult is a constant multiplicative factor applied to all the quantities output (except the reflection indices!), and may be used if there are scaling problems. For other m options mult is ignored. For m = 2, 3 or 4 only a blank line is included at the end of the file as a terminator. The reflection list is written to the file 'name.FCF', which is in CIF format for n = 3 or 4; however the actual reflections are always in fixed format except for n = 1. The program CIF_TABLES (under the PUBLISH menu item) can - amongst other options - read the m = 4 output and print Fo/Fc/sigma(F) tables in compact form.