LIST Command

LIST Command


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 Fo2 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, Fc2, Fo2, sigma(Fo2) and a one-character status flag. Fo2 are scaled to Fc2 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 '<' (Fo2 is less than t*sigma(Fo2), 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 CIFTAB can - amongst other options - read the m = 4 output and print Fo/Fc/sigma(F) tables in compact form on an HP-compatible laser-printer (see Appendix C).


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