#!/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