analyzecoord, Original Perl Implementation

analyzecoord.pl

#!/usr/bin/perl

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

printf("\n%-8.8s ", "ird");
foreach $specie ( @show )
{
  printf("%8.8s ", $specie);
}
print "\n";

$current = 0;
$isave = 0;
while ( $line = <> )
{
  chomp($line);
  $line =~ s/^\s+//g;
  @arg = split(/\s+/, $line);
  next unless $line =~ m/^\d+\s+[\d\w]+\s+\d+\s+[\w\.]+\s+[\w\.]+\s+[\w\.]+\s*$/o;
  if ( $current == 0 )
  { 
    $current = $arg[0]; 
    $isave = $current;
  }
  if ( $arg[0] != $current )
  { 
    &printargs(); 
    $current = $arg[0]; 
    $isave++;
  }
  $type{$arg[1]}++;
}
&printargs();

sub printargs( )
{
  printf("%-8s ", $isave);
  foreach $specie ( @show )
  {
    printf("%8d ", $type{$specie});
  }
  print "\n";
  foreach $i ( keys(%type) )
  {
    $type{$i} = 0;
  }
}