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Dear Joe,

most ccp4 programs make use of space group and cell information if
present in the input file. The script you list below does not have an
input file (apparently it creates a dummy mtz-file with only a list of
Miller indices), so there is nothing to extract. E.g. a simple test

#> scalepack2mtz hklin test.sca hklout test.sca << eof
eof

confirms that scalepack2mtz extracts the information from the header
automatically and creates a valid mtz-file (I tend to give programs a
try the way I would like them to work, and if that does not work, I
start reading the manual or check on the web or post to a bb).

Regards,
Tim

On 05/09/2013 05:37 AM, Joe Chen 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
> 
> 

- -- 
Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen

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