#!/bin/bash

mkdir -p video

echo "parsing POSCAR file ..."

sicnt=`sed -n 6p POSCAR | awk '{ print $1 }'`
ccnt=`sed -n 6p POSCAR | awk '{ print $2 }'`

lc=`sed -n 2p POSCAR | awk '{ print $1 }'`

x1=`sed -n 3p POSCAR | awk '{ print $1 }'`
x2=`sed -n 3p POSCAR | awk '{ print $2 }'`
x3=`sed -n 3p POSCAR | awk '{ print $3 }'`

y1=`sed -n 4p POSCAR | awk '{ print $1 }'`
y2=`sed -n 4p POSCAR | awk '{ print $2 }'`
y3=`sed -n 4p POSCAR | awk '{ print $3 }'`

z1=`sed -n 5p POSCAR | awk '{ print $1 }'`
z2=`sed -n 5p POSCAR | awk '{ print $2 }'`
z3=`sed -n 5p POSCAR | awk '{ print $3 }'`

((total=sicnt+ccnt))

echo "  Si: $sicnt, C: $ccnt, total: $total"
echo "  Lattice constant: $lc A"
echo "  Basis:"
echo "      $x1      $y1      $z1"
echo "  x = $x2  y = $y2  z = $z2"
echo "      $x3      $y3      $z3"

cnt=0
tcnt=0

cx=1.0
cy=1.0
cz=0.8

echo "# P $total init <$cx,$cy,$cz>" > video/atomic_conf_init.xyz

tail -${total} POSCAR | \
	while read x y z fx fy fz; do
		type="Si"
		color="Yellow"
		if [ $cnt -ge $sicnt ]; then
			type="C"
			color="Gray"
		fi
		((X=0))
		((Y=0))
		((Z=0))
		X=`echo $X $x $y $z $x1 $y1 $z1 | \
			awk '{ print $1+($2*$5)+($3*$6)+($4*$7) }'`
		Y=`echo $Y $x $y $z $x2 $y2 $z2 | \
			awk '{ print $1+($2*$5)+($3*$6)+($4*$7) }'`
		Z=`echo $Z $x $y $z $x3 $y3 $z3 | \
			awk '{ print $1+($2*$5)+($3*$6)+($4*$7) }'`
		X=`echo $lc $X | awk '{ print $1*$2 }'`
		Y=`echo $lc $Y | awk '{ print $1*$2 }'`
		Z=`echo $lc $Z | awk '{ print $1*$2 }'`
		echo "$type $X $Y $Z $color 0.0" >> video/atomic_conf_init.xyz
		((cnt+=1))
	done

echo "done"