#!/bin/ksh


# Script to run ctrl2ab and xmp program for producing xmol file
ctrl=CTRL
out=xmol.dat

~/bin/ctrl2ab
~/bin/xmp tmp
echo "Xmol file is:" xmol.dat


# Make an appropriate jmol file as well (the only difference compared to
# the xmol file is that the elements are referred to as "Aa" instead of
# "AA".
cat xmol.dat | perl -ane 'while ($_ =~ /\b([A-Z])([A-Z])\b/) { $a = index $_, $1.$2; print $`; $c = $2; $c =~ tr [A-Z][a-z]; print $1.$c; substr($_, 0, $a+2) = ""; } print $_' >| jmol.dat
echo "Jmol file is:" jmol.dat


exit 0