mkdir -p video
-echo "parsing POSCAR file ..."
+if [ -z $1 ]; then
+ file=POSCAR
+ app=""
+else
+ file=$1
+ app=".`echo $file | awk -F. '{ print $2 }'`"
+fi
-sicnt=`sed -n 6p POSCAR | awk '{ print $1 }'`
-ccnt=`sed -n 6p POSCAR | awk '{ print $2 }'`
+echo "parsing $file file ..."
-lc=`sed -n 2p POSCAR | awk '{ print $1 }'`
+sicnt=`sed -n 6p $file | awk '{ print $1 }'`
+ccnt=`sed -n 6p $file | awk '{ print $2 }'`
-x1=`sed -n 3p POSCAR | awk '{ print $1 }'`
-x2=`sed -n 3p POSCAR | awk '{ print $2 }'`
-x3=`sed -n 3p POSCAR | awk '{ print $3 }'`
+lc=`sed -n 2p $file | awk '{ print $1 }'`
-y1=`sed -n 4p POSCAR | awk '{ print $1 }'`
-y2=`sed -n 4p POSCAR | awk '{ print $2 }'`
-y3=`sed -n 4p POSCAR | awk '{ print $3 }'`
+x1=`sed -n 3p $file | awk '{ print $1 }'`
+x2=`sed -n 3p $file | awk '{ print $2 }'`
+x3=`sed -n 3p $file | 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 }'`
+y1=`sed -n 4p $file | awk '{ print $1 }'`
+y2=`sed -n 4p $file | awk '{ print $2 }'`
+y3=`sed -n 4p $file | awk '{ print $3 }'`
+
+z1=`sed -n 5p $file | awk '{ print $1 }'`
+z2=`sed -n 5p $file | awk '{ print $2 }'`
+z3=`sed -n 5p $file | awk '{ print $3 }'`
((total=sicnt+ccnt))
+((eoa=total+8))
echo " Si: $sicnt, C: $ccnt, total: $total"
echo " Lattice constant: $lc A"
cy=1.0
cz=0.8
-echo "# P $total init <$cx,$cy,$cz>" > video/atomic_conf_init.xyz
+echo "# P $total init <$cx,$cy,$cz>" > video/atomic_conf_init${app}.xyz
-tail -${total} POSCAR | \
+sed -n 9,${eoa}p $file | \
while read x y z fx fy fz; do
type="Si"
color="Yellow"
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 $x $y $z $x1 $y1 $z1 | \
+ awk '{ print $1*$4+$2*$5+$3*$6 }'`
+ Y=`echo $x $y $z $x2 $y2 $z2 | \
+ awk '{ print $1*$4+$2*$5+$3*$6 }'`
+ Z=`echo $x $y $z $x3 $y3 $z3 | \
+ awk '{ print $1*$4+$2*$5+$3*$6 }'`
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 $color 0.0" >> video/atomic_conf_init.xyz
+ echo "$type $X $Y $Z $color 0.0" >> video/atomic_conf_init${app}.xyz
((cnt+=1))
done