#
#  This awk script will take the optimized cartesian coordinates from an ADF geometry optimization and make a car file  
#
#  This script was created by Lisa M. Perez at the Laboratory for Molecular Simulation and is provided as is.  This script
#     has not been fully tested.  Use at your own risk.
#
#  Please e-mail Lisa M. Perez at mouse@mail.chem.tamu.edu with problems.
#
#  To use this script you should make an alias in your .cshrc or .login file:  
#
#  alias adftocar 'awk -f /home/mouse/adf_to_car.awk \!*.adfout > \!*.car'
#    
#  This alias implies that you put adftocar.awk in your home directory and that your ADF output files end in .adflog  
#     You will type car filename to execute.  The script will create a file named filename.car
#
#  last updated 03/30/04
#

BEGIN{i=0}


# find the final geometry
/Geometry Converged/,/>>>>/ {
i=i+1
#{print "i "i}
if (i>3) {
a[i-3]=$1
x[i-3]=$2
y[i-3]=$3
z[i-3]=$4
}
}




# print the results
END {
print "!BIOSYM archive 3"
print "PBC=OFF"
print ""
print "!DATE "c[9]
for (k=1;k<=i-3;k++) {
#extract the atomic symbol
split(a[k],c,FS=".")
as[k]=c[2]
{printf "%-2.2s%18.9f%15.9f%15.9f XXX  ND     ?       %-2.2s  0.000\n",as[k],x[k],y[k],z[k],as[k]}
}
print "end"
print "end"

}