LCD baigtas

#!/usr/bin/perl
#
#VR
#
#


use Data::Dumper qw(Dumper);


#duomenis isskaityt is out failo:
my $file = '4HTOconstrObigfragtrim_LCD_VK.out';
open my $info, $file or die "Could not open $file: $!";


while( my $line = <$info>)  {
        #print $line;
        push @orbital_line, $line if ($line =~ "^ ORBITAL [ 0-9]");
        $toliau_eina_mat=1 if ($line =~ "  INTRA- AND INTER-LCD ENERGY");
        push @mat_line, $line if ($toliau_eina_mat == 1 && $line =~ "^  [ 0-9][ 0-9][0-9]");
}


#dabar sudaryti matrica uzpildyta orbitaliu numeriais x atomo nr. ir y jo orbitales eiles nr. nuo 0,1,...
foreach $orb (@orbital_line) {
        chop $orb;
        #print "$orb";
        @orb_words = split(/ +/, $orb);
        #print " so $orb_words[2] $orb_words[6] $orb_words[8] $orb_words[10]\n";
        push @{$atom[$orb_words[6]]}, $orb_words[2] if ($orb_words[6] > 0);
        push @{$atom[$orb_words[8]]}, $orb_words[2] if ($orb_words[8] > 0);
        push @{$atom[$orb_words[10]]}, $orb_words[2] if ($orb_words[10] > 0);
}
#print "primo atomo orbitales:\n";
#print Dumper \@atom[1];


#dabar sutvarkyti matrica orbitaliu saveiku energiju $orbital_interaction
foreach $mat (@mat_line) {
        chop $mat;
        #print "$mat";
        @mat_numbers = split(/ +/, $mat);
        #print " so $mat_numbers[2] $mat_numbers[3] $mat_numbers[4] $mat_numbers[5] $mat_numbers[6]\n";
        #mat_numbers[1] yra orbitales numeriai
        $mat_numbers[1]--;
        push @{$orbital_interaction[$mat_numbers[1]]}, $mat_numbers[2];
        push @{$orbital_interaction[$mat_numbers[1]]}, $mat_numbers[3];
        push @{$orbital_interaction[$mat_numbers[1]]}, $mat_numbers[4];
        push @{$orbital_interaction[$mat_numbers[1]]}, $mat_numbers[5];
        push @{$orbital_interaction[$mat_numbers[1]]}, $mat_numbers[6];
}
#print "test orbital interaction: $orbital_interaction[158][158]\n";
#dabar jau orbitales sunumeruotos nuo 0!!!


##tada:
##visu atomu saveika su visais kitais:
$a = 1;
while (@{ $atom[$a] }) {
    $x = 1;
    while (@{ $atom[$x] }) {
        foreach $orba (@{ $atom[$a] }) { #per visas a atomo orbitales
        foreach $orbb (@{ $atom[$x] }) { #per visas x atomo orbitales
            #print "orba $orba orbb $orbb";
            $atom_interaction[$a][$x]+=$orbital_interaction[$orba-1][$orbb-1];
        }
        }
        $x++;
    }
$a++;
}
#print "Energijos suma atomu poroms:";
#print Dumper \@atom_interaction;
#print "77 su 78 0.5722..: $atom_interaction[77][78] OK"


#dabar rasti mix/max, bet pats atomas su savim netinka
$x=1;
$min{'eng'}=0;
$max{'eng'}=0;
#tik pirmus 12 su kitais imti:
#while (@{ $atom_interaction[$x] }) {
while ($x < 13) {
        $y = 13;
        while (@{ $atom_interaction[$y] }) {
                if ($atom_interaction[$x][$y] < $min{'eng'} && $x != $y) {
                        $min{'eng'}=$atom_interaction[$x][$y];
                        $min{'x'}=$x;
                        $min{'y'}=$y;
                }
                if ($atom_interaction[$x][$y] > $max{'eng'} && $x != $y) {
                        $max{'eng'}=$atom_interaction[$x][$y];
                        $max{'x'}=$x;
                        $max{'y'}=$y;
                }
                $y++;
        }
        $x++;
}
print "min saveika tarp atomu $min{'x'} ir $min{'y'} energija: $min{'eng'}\n";
print "max saveika tarp atomu $max{'x'} ir $max{'y'} energija: $max{'eng'}\n";