#!/bin/bash


if [ $# = 2 ]; then

echo "Calculation of formation energy (Method 1, single species)"
echo "  Result: `basename $2`, Initial conf: `basename $1`"
echo

e1only=`./e_coh $1 | grep cohesive | grep only | awk '{ print $5 }'`
e2only=`./e_coh $2 | grep cohesive | grep only | awk '{ print $5 }'`
e1and=`./e_coh $1 | grep cohesive | grep and | awk '{ print $6 }'`
e2and=`./e_coh $2 | grep cohesive | grep and | awk '{ print $6 }'`
count=`./e_coh $2 | grep ^\ \ Si: | awk '{ print $6 }'`

echo "$e1only $e2only $count" | \
	awk '{ print "  formation energy M1 (Si and C): "($2-$1)*$3 " eV" }'
echo "$e1and $e2and $count" | \
	awk '{ print "  formation energy M1 (C only): "($2-$1)*$3 " eV" }'
echo

fi

if [ $# = 3 ]; then

echo "Calculation of formation energy (Method 2, two species)"

e3=`./e_coh $3 | grep cohesive | grep and | awk '{ print $6 }'`
sicnt=`./e_coh $3 | grep ^\ \ Si: | awk '{ print $2 }' | sed 's/,//'`
ccnt=`./e_coh $3 | grep ^\ \ Si: | awk '{ print $4 }' | sed 's/,//'`
et=`echo $e3 $sicnt $ccnt | awk '{ print $1*($2+$3) }'`
echo "  Interstitial configuration: `basename $3` -> $et"
e1=`./e_coh $1 | grep cohesive | grep and | awk '{ print $6 }'`
e2=`./e_coh $2 | grep cohesive | grep only | awk '{ print $5 }'`
echo "  Cohesive energies:"
echo "    `basename $1` -> $e1 ($sicnt)"
echo "    `basename $2` -> $e2 ($ccnt)"

((count = sicnt + ccnt))

echo "$et $sicnt $e1 $ccnt $e2" | \
	awk '{ print "  formation energy M2: "$1-$2*$3-$4*$5 " eV" }'
echo

fi