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Man page of X-GEN
X-GEN
Section: X-GEN Commands (1)
Updated: April 2005
Index
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NAME
X-GEN - mutos
SYNOPSIS
mutos
[-abf] [batch]
DESCRIPTION
"mutos" converts an X-GEN "MULIST" into Sheldrick's "hkl" format,
suitable for input to XPREP or SHELX. XPREP is in fact able to read
MULISTs directly, but (as far as I can tell) does not handle the Bijvoet
pairs correctly, so using "mutos" is a way of ensuring the Bijvoets
are handled correctly.
The most recent versions of X-GEN produce a Sheldrick "hkl" file by default
at the same time that they produce a MULIST, so this application is
unnecessary for recently-processed data, but for older datasets it could
still be useful.
"mutos" reads a file with environment variable name MULIST and outputs
to a file with environment variable name XHKL.
Since MULISTs can contain either F's or I's, the results of "mutos" will
reflect their input. If your MULIST contains F's, but you want to output
I's, then use the -f flag; see below.
The data are scanned quickly before the real calculations begin to determine
the largest intensity value in the data; if the latter is > 9999, the whole
set is rescaled so that the maximum intensity is in fact 9999.
- -a
-
Output both F+ and F- (or I+ and I-) to the HKL file.
- -b
-
Bijvoet Patterson output; output F+ - F- or I+ - I-
- -f
-
square the input F's before output.
(Sheldrick expects intensities, so if the MULIST
has intensities, you _don't_ need to square them;
If the MULIST has F's, you do.)
-
batch This is a batch number, which will be applied to all the data
-
in the set. If this isn't specified, it will be set to 1.
REPORTING BUGS
Report bugs to Andy Howard at howard@iit.edu or 312-567-5881.
COPYRIGHT
Copyright © 2002, Illinois Institute of Technology.
See the file 'LICENSE' for information on usage and redistribution
of this file, and for a DISCLAIMER OF ALL WARRANTIES
Index
- NAME
-
- SYNOPSIS
-
- DESCRIPTION
-
- REPORTING BUGS
-
- COPYRIGHT
-
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Time: 02:08:09 GMT, October 03, 2005