#!/bin/ksh


# Script to grab the atomic positions from the 
# OUTCAR VASP file and write them to a file for use
# with an xmol movie.
# J M Sullivan NRL 12/4/01

# Scale the forces by this factor for visualization
fscale=1


posfile=POSCAR
# Output file containing the data
outfile=OUTCAR
# Token to search for to get the atomic positions
token=POSITION

# Get the atom number types; changed by GH 2/26/19 to work with vasp.5 POSCAR files
set -A ntype $(sed -n '7 p' $posfile)
echo "Number of atom types:" ${#ntype[*]}
echo "Multiplicities of these types:" ${ntype[*]}
ns=${#ntype[*]}
i=0
natoms=0
while [ $i -le $((ns-1)) ]; do
    nt=${ntype[$i]}
    let natoms=$natoms+$nt
    i=$((i+1))
done
echo "Total number of atoms:" $natoms



# Get the atom labels from the OUTCAR file
set -A type
#_jms 4/2/03
#set -A label $(grep "POTCAR:" $outfile | head -$ns | sed 's/POTCAR://g' | sed 's/US//g')
#set -A label $(grep "POTCAR:" $outfile | head -$ns | sed 's/POTCAR://g' | sed 's/US//g'| sed 's/PAW//g' | awk '{print $1}')
set -A label $(grep "POTCAR:" $outfile | head -$ns | sed 's/POTCAR://g' | sed 's/US//g'| sed 's/PAW//g' | sed 's/_PBE//g' | awk '{print $1}')
#_jms 4/2/03

#label[1]=H1
echo ${label[*]}

nt=0
i=0
while [ $i -le $((ns-1)) ]; do
    j=1
    while [ $j -le ${ntype[$i]} ]; do
	nt=$((nt+1))
	j=$((j+1))
	type[$nt]=${label[$i]}
	#echo $nt ${type[$nt]}
    done
    i=$((i+1))
done
echo ${type[*]}


grep -n "$token" $outfile | sed 's/POSITION/\ POSITION/g' | sed 's/://g' >| tmp.dump
while read nstart trash
do
	nstart=$((nstart+2))
	nend=$((nstart+natoms-1))
	#nend=$(echo $nstart $natoms | awk '{print $1+$2-1}')
	#echo $nstart $nend
	echo $natoms
	echo
	sed -n ''$nstart','$nend' p' $outfile | awk '{printf "%12.9f %12.9f %12.9f %s %12.9f %12.9f %12.9f \n", $1, $2, $3, NR, '$fscale'*$4, '$fscale'*$5, '$fscale'*$6}' >| tmp.dump2
	i=1
	while read a b c
	do
		echo ${type[$i]} $a $b $c
		i=$((i+1))	
	done < tmp.dump2

done < tmp.dump

rm -f tmp.dump tmp.dump2

exit 0