LISTFC
: List formated reflection data
Author : Syd Hall,
Crystallography Centre, University of Western Australia,
Nedlands 6907, Australia
LISTFC lists reflection data from the bdf in
packed or unpacked format.
LISTFC formats reflection data from the bdf in packed
(only the fastest-varing Miller index is listed
ind 1
) or unpacked (all indices are listed
ind
3
) formats. LISTFC does not sort the
reflection data so that the listed order is determined by
the order of the data on the bdf.The sort order must be
entered (
ord
hkl
) if the program has not been run.
SORTRF
must be run again if a different list order is
required.
In packed mode (the default
ind
1
) the first item listed is the
fastest-varying hkl index. Reflections are listed in blocks
with medium-varying and slow-varying indices constant. Each
block is separated by a header line describing these
indices.
The unpacked mode (
ind 3
) is particularly useful for listing data
which is not sorted or or contains Friedel indices. It may
also be used list the reflection data for input to other
applications. The repetition of reflection columns on a
"page" is controlled with the
wid
and
lin
options. If only one reflection is needed per
line the
wid
should be set to a value just greater than
the columns needed for data in one line. If no headers are
needed then
lin
should be set to a value greater than the
total number of reflections. The reflection data may also
be output to the punch line file using the
pun
option.
The
output line is used to
specify which items are to be listed, and in what order.
Commonly listed items may be specified using the
alphabetic codes
hkl
,
frel
,
fcal
,
sigf
and
phi
. Alternatively, items may be specified
using the directory ID numbers listed in the BDF section
at the back of this manual. Use of the ID numbers enables
the user to list any item present in
lrrefl:
of the bdf.
The only restriction to specifying items is
that
hkl
must be first. The number of items
specified may not exceed ten (10). Note that the
reflection code (i.e., RCODE) may be output as a flag via
a control parameter on the
LISTFC line (field 4).
If the RCODE flag is requested, then this is considered
by the program as an additional item. The flag symbols
may be changed by use of field 8 of the
LISTFC line. When the
output line is not
entered the default items are:
hkl
frel
fcal
sigf
.
The
format line is used to
specify the dimension and the nature (real or integer) of
the numbers listed. The order of the input formats is
assumed to be identical to the items on the
output line. Note that
only one format code is input for the Miller indices
whether it is packed mode or not.
Two types of formats are permitted: the integer
format of the general form 'Inn' and the floating-point
format of the format 'Fnn.m'. As with normal usage, the
'nn' integer specifies the maximum number of digits
permissible for the output number, and 'm' is the number
of digits to the right of the decimal point. 'nn' also
specifies the number of characters reserved for an item
and therefore the relative spacing of the numbers.
When the
format line is not
entered, the default formats to match the default
output line are:
I5 I5 I5
I3.
The
pscale line is used to
scale items before printing. The scales entered on this
line are in the identical order to the
output line. These
scales are particularly useful when 'I' formats are used
to make the listing as compact as possible. For example,
an item such as
frel
with the value 'xy.z' can be scaled up by
10.0 and listed as the integer'xyz', thus saving one
digit for each occurence on the line. These scales may
also be used to convert an item stored on the bdf into a
value suitable for publication. For instance, the
structure factor phase is stored on the bdf as cycles (1
cycle = two pi). The user may wish to list the phase in
millicycles by specifying a scale of 1000., or in degrees
by specifying a scale 360.
If the
pscale line is not
entered, the default scales are set to comply with
default
output line at:
1. 10. 10.
10.
The
scale line specifies
the structure factor scale(s) which are applied to the
frel
and
sigf
items. This line need only be entered if
the scale(s) stored on the bdf are incorrect.
The
maxhkl line enables the
user to list only that data on the bdf that has been used
in the refinement process. If
maxhkl is not entered
all reflections will be output.
Standard default options will provide a packed
listing of hkl frel fcal sigf(without rcode flags). The
width of printed reflection is 18 characters, so that 6
reflections will be listed on each line of 120 characters.
The RCODE for each reflection will be translated into a
print character rcode=1 a blank; rcode=2 a '<'
character; rcode=3 an 'e'.
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