#!/usr/bin/perl
# convert RADCAT.HTML into data for organulator.html
$file = "radcat.html" ;
open(ARC,$file) || die "Can't find file $file\n";
while (<ARC>) {
	if (/Reactive/) { goto data };
	}
data:
  $group = -1 ;
while ( <ARC> ) {
                 if (/Allyl/) { goto endspec } 
		 if (/NAME/) { $group++;
				($a,$head,$c) = split('"') ;
				print "Type[$group]=\"$head\" \n" ;
				}
	if (/webmo/) {
		s/^.*webmo\/// ;
		($dfile,$b) = split('"') ;
		open(DTA,$dfile) || die "Can't find file $dfile\n";
		   while (<DTA>) {
			if (/^ Total electronic/) { 
				s/^.*= *// ;
				s/ Hartrees// ;
				chop ;
				print "E[i]=" ;
				print ;
				break ;
			}
		   }
		($name,$formula) = split(', ',$b) ;
		  $name =~ s/>// ;
			$class = 0 ;
		  $name =~ s/ radical/\*/ ;
			if ( $name =~ /\*/ ) { $class = 2 }
		  $name =~ s/ cation/+/ ;
			if (( $name =~ /\+/ ) && ( $class !=2 )) { $class = 3 }
			if (( $name =~ /\+/ ) && ( $class ==2 )) { $class = 1 }
			if ( $name =~ /anion/ ) { $class = 4 }
		  $name =~ s/ anion$/-/ ;
		  $name =~ s/ triplet/\*\*/ ;
		  $name =~ s/\*\+/\+\*/ ;
		  $formula =~ s/<su.>//g ;
		  $formula =~ s/<\/su.>//g ;
		  $formula =~ s/<\/A>// ;
		  $formula =~ s/&#149;/*/ ;
			chop($formula) ;
		print "; Nom[i]=\"$name\"; Frm[i]=\"$formula\";" ;
			$class += $group*5 ;
		print " Class[i]=$class; i++;\n" ;
	    }
  }
endspec: