in reply to Structure number

Updated, thanks CountZero. 

use warnings;
use atrict;

open MYFILE, '<', $data_file
    or die "Could not open '$data_file' because $!";

my $energy;
while ( <MYFILE> ) {
    if ( /\bENERGY\b/ ) {
        ++$energy;
        next;
        }
    my ( $key, @fields ) = grep $_, split;
    for my $field ( @fields ) {
        print "$key $field $energy\n";
        }
    }

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Re^2: Structure number
by AG87 (Acolyte) on Dec 02, 2010 at 05:51 UTC

    Thank you so much for help. It worked.

[reply]

      Will you please kindly tell me what will be the modification if another column is added to the input file? but the output should be the same as the previous one omitting the alphabets? If the input file is

      536 ENERGY = -176.2 gag
      1 G 0 2 0
      2 G 1 3 533
      3 G 2 4 532
      536 ENERGY = -175.9 gag
      1 G 0 2 0
      2 G 1 3 533
      3 G 2 4 532

      I have tried the following but its not working 

         open(MYFILE, $data_file) || die("Could not open file!");


my $energy;
while ( <MYFILE> ) {
    if ( /\bENERGY\b/ ) {
        ++$energy;
        next;
        }
    my ( $key, @fields ) = grep $_, split;
    for my $field ( @fields ) {
    if (@fields[2] ne G || A || C || G)
    {
        print "$key $field $energy\n";
        }
    }
    }

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            if (@fields[2] ne G || A || C || G)

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        The syntax and logic are wrong there.    The letter would be in  $fields[0] and that has to be explicitly compared for each letter and you want to use  && instead of  || for a negative comparison.    For example: 

            if ( $fields[0] ne 'G' && $fields[0] ne 'A' && $fields[0] ne 'C' &
+& $fields[0] ne 'G' )

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