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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