Dear Eleanore,
Ooops - the ccp4bb rejects attachements with *.sh ending? Let's try it
again with *.sh.txt ...
The attached script works for me - fantastic what one can do with
SFTOOLS :-)
Cheers
Clemens
On Wed, Aug 17, 2011 at 04:55:59PM +0100, Eleanor Dodson wrote:
> There are 2 rogue reflections in a data set I have here. How can I
> eliminate them?
> I thought sftools did this but i cant seem to get the syntax right.
> Short of dumping the whole file, using an editor, then
> reconstructing it I am stuck..
>
> Eleanor
--
***************************************************************
* Clemens Vonrhein, Ph.D. vonrhein AT GlobalPhasing DOT com
*
* Global Phasing Ltd.
* Sheraton House, Castle Park
* Cambridge CB3 0AX, UK
*--------------------------------------------------------------
* BUSTER Development Group (http://www.globalphasing.com)
***************************************************************
#!/bin/sh
# vonrh...@globalphasing.com 20110816
# input MTZ file
mtz=in.mtz
# output MTZ file
out=out.mtz
# space-separated list of h,k,l indeices to reject
hkls="1,0,-25 1,0,-24"
######################################################
[ "X$mtz" = "X" ] && echo " ERROR: please define input MTZ file" && exit 1
[ "X$out" = "X" ] && echo " ERROR: please define output MTZ file" && exit 1
[ ! -f $mtz ] && echo " ERROR: input file $mtz not found" && exit 1
[ -f $out ] && echo " ERROR: output file $mtz exists (please remove and
re-run)" && exit 1
for hkl in $hkls
do
sftools <<e
mode batch
read $mtz
`echo $hkl | awk '{i=split($1,a,",")
print "select index H =",a[1]
print "select index K =",a[2]
print "select index L =",a[3]
}'`
select invert
write __$$.mtz1
select all
quit
Y
e
mv __$$.mtz1 __$$.mtz
mtz=__$$.mtz
done
mv -v $mtz $out
