Typo:
To avoid crash/overwrite, should be
scalepack2mtz hklin test.sca hklout test.mtz << eof eof
^^^
jbb
Jeffrey Bonanno, Ph.D.
New York Structural Genomics Research Consortium
-----Original Message-----
From: CCP4 bulletin board [mailto:[log in to unmask]] On Behalf Of Tim Gruene
Sent: Thursday, May 09, 2013 4:26 AM
To: [log in to unmask]
Subject: Re: [ccp4bb] question about CCP4 scripts
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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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