[gmx-users] Re:Shell scripts

[Mark Abraham]

On 6/07/2012 7:25 AM, lloyd riggs wrote:
> 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?

Probably different bash versions, as your Ubuntu could well be more 
recent than some version on a server at work. Try bash --version. If so, 
poke your system admins to make an up-to-date bash available for you, 
even if not as the system default.

Mark

>
> 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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