analyzecoord, New Version by gnustavo

analyzecoord-new.pl

#!/usr/bin/env perl

use utf8;
use strict;
use warnings;

my @show = qw/Siloxane SiO4 Si3O SiO3 SiO2 SiO1 NBO FreeOH H2O H3O SiOH SiOH2 Si2OH/;

my %type;
@type{@show} = (0) x @show;

printf('ird ' . ' %8.8s' x @show . "\n", @show);

my $isave;
my $current;
my $linefmt = '%-8.8s' . ' %8d' x @show . "\n";
while () {
  if (my ($id, $specie) = (/^\s*(\d+)\s+([\d\w]+)\s+\d+(?:\s+[\w\.]+){3}\s*$/)) {
    $current = $isave = $id unless defined $current;
    if ($id ne $current) {
      $current = $id;
      printf($linefmt, $isave++, @type{@show}) ;
      @type{@show} = (0) x @show;
    }
    ++$type{$specie};
  }
}
printf($linefmt, $isave, @type{@show}) if defined $current;