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
