I ran a molecular dynamics simulations which gave me 2,000 trajectory files. These files have the file name format au25-c2-benzalacetone.001
up to 2000. I wrote a general perl program but it isn't reading through the 2,000 files. How do I modify my code so it reads every file and extracts the coordinates I want for each file individually? I need 2,000 coordinates_of_interest.dat
files. The tinker file here is the au25-c2-benzalacetone
file. Here is the code I wrote:
#!/usr/bin/env perl
use Math::VectorReal;
use Math::Trig qw/acos/;
use strict;
use warnings;
my $file1 = $ARGV[0];
my $n1 = $ARGV[1];
my $n2 = $ARGV[2];
my $tinker_file = sprintf "%s.%03d"
my( $file1, $n1, $n2 ) = @ARGV;
foreach $tinker_file (glob "$tinker_file.*") {
print "Filename: $tinker_file\n";
}
my $file2 = "coordinates_of_interest.dat";
my %lines_of_interest = map { $_ => 1 } 18, 25, 26;
{
open(FILE2, '>', $file2) or die "couldn't open the file!";
for(my $i=$n1;$i<=$n2;$i++){
{
open(FILE1, '<', $tinker_file) or die "couldn't open the file!";
{
my $num_lines = keys %lines_of_interest;
while (<FILE1>) {
if ($lines_of_interest{$.}) {
print FILE2;
last unless --$num_lines;
}
}
}
}
}
}
~
~
~
glob
is your friend here either use it with a wildcard and search the directory:
my ( $filespec, $n1, $n2 ) = @ARGV;
foreach my $file ( glob "$filespec.*" ) {
print "Filename: $file\n";
}
Or you can use glob
to expand a pattern:
my $expr = join ",", 0..9;
foreach my $entry ( glob ( "test.{$expr}{$expr}{$expr}" ) ) {
print $entry,"\n";
}
But I'd probably stick with the first one, as that'll make sure files actually exist.