#!/bin/bash

# guess potential
pot=`grep ^potential $1/config | awk '{ print $2 }'`

echo
if [ "$pot" = "tersoff" ]; then
echo "potential: $pot"
musi=-4.629595
muc=-7.421824
music=-12.37363
else
echo "potential: $pot"
musi=-4.628414
muc=-7.373091
music=-12.679618
fi
echo

file=`ls $1/atomic_conf_* | tail -1`
atom_cnt=`grep '# \[P\]' $file | awk '{ print $3 }'`
e0=`awk 'NR==2' $1/energy | awk '{ print $3 }'`
e1=`tail -n 1 $1/energy | awk '{ print $3 }'`
ed0=`awk 'NR==2' $1/energy | awk '{ print $6 }'`
ed1=`tail -n 1 $1/energy | awk '{ print $6 }'`
si_cnt=`grep ^Si $file | wc -l`
c_cnt=`grep ^C $file | wc -l`

echo "-------------------------------------------------------------------------"
echo "  Formation energy [eV]: #Si=$si_cnt, #C=$c_cnt, #tot=$atom_cnt"
echo "-------------------------------------------------------------------------"

echo "$si_cnt $c_cnt $e1 $e0" | \
	awk '{ print "   Gao: "($3-$4)*($1+$2) }'
echo "$si_cnt $c_cnt $musi $muc $e1 $music" | \
	#awk '{ print "   Posselt: "$5*($1+$2)-0.5*($1+$2)*$6-0.5*($1-$2)*($3-$4) }'
	awk '{ print "   Posselt: "$5*($1+$2)-$1*$3-$2*$4 }'
echo "$si_cnt $c_cnt $musi $music $e1 $music" | \
	awk '{ print "   Tersoff: "$5*($1+$2)-$1*$3-$2*($4-$3) }'