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 - mukb  

SYNOPSIS

mukb [-diop] [-rval] [-sval] [lowrescut] [highrescut]  

DESCRIPTION

"mukb" reads one or more MULISTS, i.e. the output from one or more runs of "makemu", and determines a scale factor, a relative Debye-Waller factor, and various R-factors between the first MULIST and any of the others. The user may output various merged ASCII files out of this program, including some suitable for input into various Fourier analysis packages.

Invoking "mukb" with exactly one MULIST as input causes it to compare the Friedel mates within that one MULIST rather than comparing data from different MULISTs. This functionality is now bound up in "makemu" and "scalem", but it is available in this application on a stand-alone basis.

-d
This specifies that "mukb" is to write out an
list of the scaled reflections in the "ASCII DORGBIN" format developed in England in the early-1970's. This format can be converted to binary and used in Tom Terwilliger's HEAVY and HASSP packages, among others.
-i
This specifies that "mukb" is to calculate its R-factors
having forced the k and B scaling parameters to 1 and 0, respectively. Thus it is equivalent to calculating R-factors between datasets that have not been scaled relative to one another at all.
-o
This specifies that *mukb* is to write out an output MULIST
in which the usual MULIST columns are occupied by the scaled F's or I's for the derivative. Thus if the scale factor between native and derivative is 1.2 and the relative B is 4, then the output relative MULIST will the F's of the derivative data multiplied by 1.2 * exp(4. * s * s) where s = sin(theta) / lambda.
-p
This specifies that "mukb" is to write out an ASCII list of
the scaled reflections in a very simple format: h k l DF 0. where
DF = (Fder - Fnat) * (Fder - Fnat).
The output will be written to a file with environment variable PATTERSON.
Switches: r, s
-r<val>
Declare the spacegroup to be <val>, using the International Tables numbering system.
-s<val>
Ordinarily "mukb" computes unweighted and weighted R
factors between the native and each derivative for all data and for data for which each F is greater than 4 sigma. Specifying a value here changes the criterion for inclusion in the second set of R factors from 4*sigma to <val>*sigma, where <val> is the number you specify here. Default: 4.
<lowrescut>
This specifies the low-resolution cutoff in Angstroms,
below which reflections will not be considered in statistics or output. Default value: none--this parameter must be supplied.
<highrescut> This specifies the high-resolution cutoff in
Angstroms, above which reflections will not be considered in statistics or output. Default value: none--this parameter _must_ be supplied.
 

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