Just as a note most analysis tools have a -noxvgr option to output the
results without any of the formatting information for grace.
Also I still think the easiest way to solve your problem is to just
initially use trjcat to concatenate your trajectory, then run the analysis
on this.
Tom
--On Friday, November 28, 2008 05:06:31 +0530 Suman Chakrabarty
<[EMAIL PROTECTED]> wrote:
On Fri, Nov 28, 2008 at 4:24 AM, Nicolas <[EMAIL PROTECTED]> wrote:
Suman Chakrabarty a écrit :
It would have been much easier if there was some way to concatenate
the multiple .xvg files easily. Also, the analysis programs should be
able to export the output data in raw 2 (or more) column format
without all the formatting statements as an option.
Actually, there is:
grep -v "^#" *.xvg > concatenate.xvg
The -v "^#" will skip all the comment lines of your xvg files. Of course,
this assumes that your xvg files are correctly named, i.e. file01.xvg,
file02.xvg, etc. With a short shell script, you can easily re-add the
comments at the beginning of your concatenate file, renumber the frames
correctly, etc. It is more convenient to write a Python or a Perl script
to do this kind of stuff, though.
Nicolas
Thank you very much! I always knew there must be something smart to be
done. I should now delve into the nitty-gritty of scripting. grep
seems to be a particularly useful tool! :)
Regards,
Suman.
----------------------
TJ Piggot
[EMAIL PROTECTED]
University of Bristol, UK.
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