Hi Joe,
this line of code for csh/tcsh is awfully rickety-raggedy, it does the trick
though.
Jan
setenv spacegroup P3121
setenv noresidues 350
setenv lambda 1.5418
set unitcell = `head -3 ../hkl/output.sca | tail -1 | cut -b 4-60`
scalepack2mtz \
hklin ../hkl/output.sca \
hklout ./${dataset}_import.mtz \
<< eof > ${dataset}_scalepack2mtz.log
symmetry $spacegroup
cell $unitcell
wave $lambda
end
eof
--
Jan Abendroth
Emerald BioStructures
Seattle / Bainbridge Island WA, USA
home: Jan.Abendroth_at_gmail.com
work: JAbendroth_at_embios.com
http://www.emeraldbiostructures.com
On May 8, 2013, at 8:37 PM, Joe Chen <[email protected]> wrote:
> Hi All,
>
>
> I am trying to write a shell script to streamline a few steps, one of which
> is Unique, see below. As you can see, this program requires symmetry and
> cell parameters. In CCP4 GUI Scalepack2mtz, these info are automatically
> extracted from .sca file (first two lines). But I don't know if there is a
> way to do this in script, so I don't need to type these values for each
> dataset. Thank you in advance for your help.
>
>
> #!/bin/sh
> # unique.exam
> #
> # runnnable test script for the program "unique" - this will use this
> # program to generate a reflection list containing null values.
> #
>
> set -e
>
> unique hklout ${CCP4_SCR}/unique_out.mtz << eof
> labout F=F SIGF=SIGF
> symmetry p43212
> resolution 1.6
> cell 78.1 78.1 55.2 90.0 90.0 90.0
> eof
>
>
> --
> Best regards,
>
> Joe
