hlc

#! /usr/bin/perl 

@symbo=("H" ,                                                                                "He",
        "Li","Be",                                                   "B", "C", "N", "O", "F","Ne",
        "Na","Mg",                                                  "Al","Si", "P", "S","Cl","Ar",
        "K" ,"Ca","Sc","Ti", "V","Cr","Mn","Fe","Co","Ni","Cu","Zn","Ga","Ge","As","Se","Br","Kr",
        "Rb","Sr", "Y","Zr","Nb","Mo","Tc","Ru","Rh","Pd","Ag","Cd","In","Sn","Sb","Te", "I","Xe",
        "Cs","Ba",
        "La","Ce","Pr","Nd","Pm","Sm","Eu","Gd","Tb","Dy","Ho","Er","Tm","Yb","Lu",
                       "Hf","Ta", "W","Re","Os","Ir","Pt","Au","Hg","Tl","Pb","Bi","Po","At","Rn",
        "Fr","Ra",
        "Ac","Th","Pa", "U","Np","Pu","Am","Cm","Bk","Cf","Es","Fm","Md","No","Lr");

@velec= (1,2,1,2,3,4,5,6,7,8,  # Ne
         1,2,3,4,5,6,7,8,1,2,  # Ca
         "u","u","u","u","u","u","u","u","u","u", # Zn
         3,4,5,6,7,8,1,2,"u","u", # Zr
         "u","u","u","u","u","u","u","u",3,4, # Sn
         5,6,7,8,1,2,"u","u","u","u", # Nd
         "u","u","u","u","u","u","u","u","u","u",
         "u","u","u","u","u","u","u","u","u","u", 
         3,4,5,6,7,8,1,2,"u","u",
         "u","u","u","u","u","u","u","u","u","u", 
         "u","u","u","u","u","u","u","u","u","u",);
$log = $ARGV[0];    
$mol = `basename $log .log`;
chomp($mol);
`makegeom.exe gin < $mol.log > $mol.gin` ;
$file = "$mol.gin";
$totvelec = 0;
$natom = 0;
open File, $file or die $!;
while($XYZ = readline(File)){
    chomp($XYZ);
    $XYZ =~ s/^\s+//;   # get rid of front and back spaces
    $XYZ =~ s/$\s+//;
    @crap = split(/\s+/,$XYZ);
    if($crap[0] =~ m/-?\d+/){
        $charge = $crap[0];
        $mult = $crap[1];
    }
    elsif($crap[0] =~ /\w+/ ){
        $atom[$natom] = $crap[0];
        print "$natom $atom[$natom]";
        $natom++;
    }
}
close File;
#`rm $mol.gin`;
print "\n";
for ($i=0;$i < $natom ; $i++){
    print "$i $atom[$i]\n";
    for ($k=0;$k < 100 ; $k++) {
        if (lc($atom[$i]) eq lc($symbo[$k]) ){
            #    print "$k+1,$symbo[$k] ,$velec[$k]\n";
            if ($velec[$k] eq "u"){
             print "  Atom $atom[$i] has an undefined valence electron\n";
             $velec[$k] = &promptUser("  Do you want to use 1 or 2? ",1); 
        }
            $totvelec += $velec[$k];
        }
    }
}

$totvelec = $totvelec - $charge;

print "multiplicity,$mult\n"; 
print "charge,$charge\n"; 
print "totvelec,$totvelec\n";
print "natom,$natom\n";

if($natom == 1){
    print "  using G3(MP2)-RAD atomic hlc value\n";
    $A = 9.438;
    $B = 1.888;
}
else{
    print "  using G3(MP2)-RAD molecular hlc value\n";
    $A = 9.413;
    $B = 3.969;
}
if($mult==1 or $mult==2){
    $nb = int($totvelec/2);
    $na = $totvelec - $nb ;
}
elsif($mult==3 or $mult ==4){
    $nb = int($totvelec/2) -1;
    $na = $totvelec - $nb ;
}
    $HLC = ( -$A*$nb - $B*($na-$nb) )/ 1000;
    
    printf "  HLC = %10.8f Hartree \n\n",$HLC;

#----------------------------(  promptUser  )-----------------------------#
#                                                                         #
#  FUNCTION:    promptUser                                                #
#                                                                         #
#  PURPOSE: Prompt the user for some type of input, and return the        #
#       input back to the calling program.                                #
#                                                                         #
#  ARGS:    $promptString - what you want to prompt the user with         #
#       $defaultValue - (optional) a default value for the prompt         #
#                                                                         #
#-------------------------------------------------------------------------#

sub promptUser {

    #-------------------------------------------------------------------#
    #  two possible input arguments - $promptString, and $defaultValue  #
    #  make the input arguments local variables.                        #
    #-------------------------------------------------------------------#

    local($promptString,$defaultValue) = @_;

    #-------------------------------------------------------------------#
    #  if there is a default value, use the first print statement; if   #
    #  no default is provided, print the second string.                 #
    #-------------------------------------------------------------------#

    if ($defaultValue) {
        print $promptString, "[", $defaultValue, "]: ";
    } else {
        print $promptString, ": ";
    }

    $| = 1;               # force a flush after our print
    $_ = <STDIN>;         # get the input from STDIN (presumably the keyboard)


    #------------------------------------------------------------------#
    # remove the newline character from the end of the input the user  #
    # gave us.                                                         #
    #------------------------------------------------------------------#

    chomp;

    #-----------------------------------------------------------------#
    #  if we had a $default value, and the user gave us input, then   #
    #  return the input; if we had a default, and they gave us no     #
    #  no input, return the $defaultValue.                            #
    #                                                                 # 
    #  if we did not have a default value, then just return whatever  #
    #  the user gave us.  if they just hit the <enter> key,           #
    #  the calling routine will have to deal with that.               #
    #-----------------------------------------------------------------#

    if ("$defaultValue") {
        return $_ ? $_ : $defaultValue;    # return $_ if it has a value
    } else {
        return $_;
    }
}


__END__