[gmx-users] Re:Shell scripts

[lloyd riggs]

Dear All,

Thank you,

I finally got this to work on the other PC after four hours...

i=1
while [ $i -le 1322 ] 
do
g_energy -f traj_x.edr -o ${i}.xvg << EOF
${i}

EOF
i=$(($i+1))
done

Still can not figure out the difference, or why one works on one PC and not the other? 

Stephan (in Rainy Switzerland)

-------- Original-Nachricht --------
> Datum: Thu, 5 Jul 2012 22:25:06 +0200
> Von: Elton Carvalho <eltonfc at if.usp.br>
> An: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Betreff: Re: [gmx-users] Re:Shell scripts

> On Thu, Jul 5, 2012 at 6:03 PM, lloyd riggs <lloyd.riggs at gmx.ch> wrote:
> >
> > Does any one know why, or have some other scripts...
> >
> 
> 
> My suggestion would be something in the lines of
> 
> #!/bin/bash
> 
> for i in $(seq 2121) ; do
> g_energy -f traj_${i}.edr -o ${i}.xvg <<< "${i} 0"
> done
> 
> ===
> 
> Notice the "in" keyword right after 'i'.
> 
> I used a subshell to invoke the program 'seq', which generates a
> sequence from 1 to the given argument, so we don't depent om how these
> other constructs with ((; ; )) work among different versions of bash.
> 
> I also suggest replacing the here-document by a here-string, but
> that's personal taste. You may or may not have problems with older
> versions of bash
> 
> Greetings from a foggy Groningen,
> -- 
> Elton Carvalho
> Tel.: +55 11 3091-6985/6922
> Dept Física dos Materiais e Mecânica
> Instituto de Física
> Universidade de São Paulo
> P.O. Box 66318 - 05314-970 São Paulo-SP, Brazil
> -- 
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