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<body class='hmmessage'><div style="text-align: left;">Hi,<br><br>For many tools setting the environment variable<br>GMX_VIEW_XVG = xmgr<br></div>will work.<br><br>Berk<br><br><br><hr id="stopSpelling">> Date: Mon, 22 Sep 2008 11:05:58 +0200<br>> From: jhub@gwdg.de<br>> To: vvchaban@gmail.com; gmx-users@gromacs.org<br>> Subject: Re: [gmx-users] output format of gromacs utilities<br>> CC: <br>> <br>> Vitaly Chaban wrote:<br>> > Hello,<br>> > <br>> > In gromacs analysis tools, is it possible to output multiple data<br>> > columns as several 'parallel' columns (not as pairs delimited by '&')?<br>> <br>> I don't think so, but i once wrote a script that does the transformation<br>> for you. Here it is.<br>> <br>> Best, Jochen<br>> <br>> <br>> #!/bin/bash<br>> <br>> tmpdir=xxxxx.tmp<br>> rm -fr $tmpdir<br>> mkdir $tmpdir<br>> <br>> echo Removing comments...<br>> egrep -v '^@|^#' $1 > $tmpdir/xxx.tmp<br>> <br>> here=`pwd`<br>> cd $tmpdir<br>> echo "Splitting $1 at &'s ..."<br>> csplit -n 5 --silent xxx.tmp '/&/' '{*}'<br>> grep '[0-9]' xx00000 | awk '{print $1}' > times.tmp<br>> <br>> rm -f yy*[0-9]<br>> for i in xx[0-9][0-9][0-9][0-9][0-9]; do<br>> nr=$(echo $i|tr -cd [:digit:])<br>> if grep -q '[0-9]' $i; then<br>> echo writing yy$nr ...<br>> grep '[0-9]' $i | awk '{print $2}' > yy$nr<br>> fi<br>> done<br>> <br>> out=${1%%.xvg}.dat<br>> paste -d ' ' times.tmp yy[0-9][0-9][0-9][0-9][0-9] > $out<br>> echo created ${1%%.xvg}.dat<br>> <br>> <br>> > <br>> > I experience difficulties to read such (xvg) format by sigmaplot.<br>> > <br>> > <br>> <br>> <br>> -- <br>> ************************************************<br>> Dr. Jochen Hub<br>> Max Planck Institute for Biophysical Chemistry<br>> Computational biomolecular dynamics group<br>> Am Fassberg 11<br>> D-37077 Goettingen, Germany<br>> Email: jhub[at]gwdg.de<br>> Tel.: +49 (0)551 201-2312<br>> ************************************************<br>> _______________________________________________<br>> gmx-users mailing list gmx-users@gromacs.org<br>> http://www.gromacs.org/mailman/listinfo/gmx-users<br>> Please search the archive at http://www.gromacs.org/search before posting!<br>> Please don't post (un)subscribe requests to the list. Use the <br>> www interface or send it to gmx-users-request@gromacs.org.<br>> Can't post? Read http://www.gromacs.org/mailing_lists/users.php<br><br /><hr />Express yourself instantly with MSN Messenger! <a href='http://clk.atdmt.com/AVE/go/onm00200471ave/direct/01/' target='_new'>MSN Messenger</a></body>
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