#!/bin/bash

# create POSCAR files for db combinations

deltaC=0.1969
deltaSi=0.1211

clen=3

file=$1/CONTCAR
if [ ! -f $file ]; then
	echo "no CONTCAR file in $1 ..."
	exit
fi

lnumber=$2
if [ -z $lnumber ]; then
	echo "no line number specified ..."
	exit
fi

gline="`sed -n 6p $file`"
sic=`echo $gline | awk '{ print $1 }'`
cc=`echo $gline | awk '{ print $2 }'`
((tot=sic+cc))
((addline=tot+8))

ltm=`sed -n ${lnumber}p $file`

echo "line to modify:"
echo $ltm

x=`echo $ltm | awk '{ print $1 }'`
y=`echo $ltm | awk '{ print $2 }'`
z=`echo $ltm | awk '{ print $3 }'`
s1=`echo $ltm | awk '{ print $4 }'`
s2=`echo $ltm | awk '{ print $5 }'`
s3=`echo $ltm | awk '{ print $6 }'`

echo "00-1:"
nz=`echo $z $deltaSi $clen | awk '{
	res=$1+($2/$3)
	if(res>1.0) print res-1.0
	else if(res<0.0) print res+1.0
	else print res
}'`
sed "s%$ltm%$x $y $nz $s1 $s2 $s3%" $file > POSCAR.00-1
nz=`echo $z $deltaC $clen | awk '{
	res=$1-($2/$3)
	if(res>1.0) print res-1.0
	else if(res<0.0) print res+1.0
	else print res
}'`
sed -i "$addline a\
$x $y $nz T T T" POSCAR.00-1

echo "001:"
nz=`echo $z $deltaSi $clen | awk '{
	res=$1-($2/$3)
	if(res>1.0) print res-1.0
	else if(res<0.0) print res+1.0
	else print res
}'`
sed "s%$ltm%$x $y $nz $s1 $s2 $s3%" $file > POSCAR.001
nz=`echo $z $deltaC $clen | awk '{
	res=$1+($2/$3)
	if(res>1.0) print res-1.0
	else if(res<0.0) print res+1.0
	else print res
}'`
sed -i "$addline a\
$x $y $nz T T T" POSCAR.001

echo "0-10:"
ny=`echo $y $deltaSi $clen | awk '{
	res=$1+($2/$3)
	if(res>1.0) print res-1.0
	else if(res<0.0) print res+1.0
	else print res
}'`
sed "s%$ltm%$x $ny $z $s1 $s2 $s3%" $file > POSCAR.0-10
ny=`echo $y $deltaC $clen | awk '{
	res=$1-($2/$3)
	if(res>1.0) print res-1.0
	else if(res<0.0) print res+1.0
	else print res
}'`
sed -i "$addline a\
$x $ny $z T T T" POSCAR.0-10

echo "010:"
ny=`echo $y $deltaSi $clen | awk '{
	res=$1-($2/$3)
	if(res>1.0) print res-1.0
	else if(res<0.0) print res+1.0
	else print res
}'`
sed "s%$ltm%$x $ny $z $s1 $s2 $s3%" $file > POSCAR.010
ny=`echo $y $deltaC $clen | awk '{
	res=$1+($2/$3)
	if(res>1.0) print res-1.0
	else if(res<0.0) print res+1.0
	else print res
}'`
sed -i "$addline a\
$x $ny $z T T T" POSCAR.010

echo "-100:"
nx=`echo $x $deltaSi $clen | awk '{
	res=$1+($2/$3)
	if(res>1.0) print res-1.0
	else if(res<0.0) print res+1.0
	else print res
}'`
sed "s%$ltm%$nx $y $z $s1 $s2 $s3%" $file > POSCAR.-100
nx=`echo $x $deltaC $clen | awk '{
	res=$1-($2/$3)
	if(res>1.0) print res-1.0
	else if(res<0.0) print res+1.0
	else print res
}'`
sed -i "$addline a\
$nx $y $z T T T" POSCAR.-100

echo "100:"
nx=`echo $x $deltaSi $clen | awk '{
	res=$1-($2/$3)
	if(res>1.0) print res-1.0
	else if(res<0.0) print res+1.0
	else print res
}'`
sed "s%$ltm%$nx $y $z $s1 $s2 $s3%" $file > POSCAR.100
nx=`echo $x $deltaC $clen | awk '{
	res=$1+($2/$3)
	if(res>1.0) print res-1.0
	else if(res<0.0) print res+1.0
	else print res
}'`
sed -i "$addline a\
$nx $y $z T T T" POSCAR.100