#!/usr/bin/perl

#------------------------------------------------------------------------------
#$Author: antanas $
#$Date: 2014-08-26 14:24:15 +0300 (Tue, 26 Aug 2014) $ 
#$Rev: 2812 $
#$URL: svn://www.crystallography.net/cod-tools/tags/v2.1/data/AtomProperties/parts/vdw_radii/Alvarez2012/vdw_radii $
#------------------------------------------------------------------------------
#*
# Filters van der Waals radii information from a yaml file. Outputs filtered 
# data in yaml file with metadata attached in comments.
#*
#* Usage:
#*     $0 file1.yaml
#**

use strict;
use warnings;

use List::Util qw(max);
use YAML qw(Dump Bless Load LoadFile);

@ARGV = ( "-" ) unless @ARGV;

my $atoms;

my $filename = $ARGV[0];

if ( $filename eq "-" ) {
    my $text = do { local $/; <STDIN> };
    $atoms = Load($text);
} else {
    $atoms = LoadFile($filename)
}

foreach ( sort keys %{$atoms} ) {
   delete $atoms -> {$_} -> {"bond_structure_count"};
}

print '#$Date: 2014-08-26 14:24:15 +0300 (Tue, 26 Aug 2014) $' . "\n";
print "#Original file: $ARGV[0]\n";
print "#Descrp: Primary source of van der Waals radii information.\n";
print "#Source: 'A cartography of the van der Waals territories', 2012, " .
      "Alvarez, doi: 10.1039/c3dt50599e\n";

print Dump $atoms;
