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#!/bin/sh
#!perl -w # --*- Perl -*--
eval 'exec perl -x $0 ${1+"$@"}'
if 0;
#------------------------------------------------------------------------------
#$Author: antanas $
#$Date: 2021-07-30 20:10:23 +0300 (Fri, 30 Jul 2021) $
#$Revision: 8841 $
#$URL: svn+ssh://www.crystallography.net/home/coder/svn-repositories/cod-tools/tags/v3.11.0/tools/duplicate_space_groups $
#------------------------------------------------------------------------------
#*
# Find and print out duplicated space group definitions in COD::Spacegroups::Lookup::COD.
#**
use strict;
use warnings;
use COD::Spacegroups::Lookup::COD;
use COD::Spacegroups::Lookup qw( make_symop_hash make_symop_key );
# Identify the spacegroup from the symmetry operators:
my %symop_lookup_table = make_symop_hash( [
\@COD::Spacegroups::Lookup::COD::table,
\@COD::Spacegroups::Lookup::COD::extra_settings
] );
for my $sg ( @COD::Spacegroups::Lookup::COD::table,
@COD::Spacegroups::Lookup::COD::extra_settings ) {
my @symops = @{$sg->{symops}};
my $key = make_symop_key( \@symops );
if( exists $symop_lookup_table{$key} ) {
my $estimated_sg = $symop_lookup_table{$key};
if( $sg->{universal_h_m} ne $estimated_sg->{universal_h_m} ) {
printf "%-20s\t%s\n",
$sg->{universal_h_m},
$estimated_sg->{universal_h_m};
}
} else {
print STDERR "$0:: WARNING, space group could not be identified\n"
}
}
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