added diffusion code

[physik/posic.git] / diff_calc_script

diff --git a/diff_calc_script b/diff_calc_script
new file mode 100755 (executable)
index 0000000..272c7bd
--- /dev/null
+++ b/diff_calc_script
@@ -0,0 +1,74 @@
+#!/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
+