+#!/bin/sh
+
+#
+# calculate diffusion coefficient within a certain time period
+# frank.zirkelbach@physik.uni-augsburg.de
+#
+
+do_it() {
+ echo "$3 `./diffusion_calc $1 | grep coefficients | \
+ awk '{ print $3 " " $4 " " $5 }'`" >> $2
+}
+
+if [ -d $1 ]; then
+ rm -f $1/diff_coeff.txt
+ echo "processing $1 ..."
+ for file in $1/*.save; do
+ time="`basename $file | awk -F- '{ print $2 }' | \
+ sed 's/\.save//'`"
+ if [ ! -z "$3" ]; then
+ [ "$time" -gt "$4" -o "$time" -lt "$3" ] && continue
+ fi
+ do_it $file $1/diff_coeff.txt $time
+ done
+else
+ echo "not a valid directory -> $1"
+ exit
+fi
+
+# gnuplot
+
+ddir=$1
+dfile=$ddir/diff_coeff.scr
+
+cat > $dfile <<-EOF
+set autoscale
+unset log
+unset label
+set xtic auto
+set ytic auto
+set title 'Diffusion coefficients'
+set xlabel 't [fs]'
+set ylabel 'D [cm cm / s]'
+set terminal postscript eps enhanced color solid lw 1 'Helvetica' 14
+set output '$ddir/diff_coeff.eps'
+EOF
+
+echo -en "plot " >> $dfile
+
+komma=0
+
+if [ ! -z `echo $2 | grep a` ]; then
+ [ "$komma" = "1" ] &&
+ echo -en ", " >> $dfile
+ echo -en "\"$1/diff_coeff.txt\" u 1:2 w l t \"a\"" >> $dfile
+ komma=1
+fi
+
+if [ ! -z `echo $2 | grep b` ]; then
+ [ "$komma" = "1" ] &&
+ echo -en ", " >> $dfile
+ echo -en "\"$1/diff_coeff.txt\" u 1:3 w l t \"b\"" >> $dfile
+ komma=1
+fi
+
+if [ ! -z `echo $2 | grep t` ]; then
+ [ "$komma" = "1" ] &&
+ echo -en ", " >> $dfile
+ echo -en "\"$1/diff_coeff.txt\" u 1:4 w l t \"t\"" >> $dfile
+fi
+
+echo -en "\n" >> $dfile
+
+gnuplot $dfile
+