Content-type: text/html Man page of X-GEN

X-GEN

Section: X-GEN Commands (1)
Updated: April 2005
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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