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#! /bin/sh
#BEGIN DEPEND------------------------------------------------------------------
INPUT_MODULES='src/lib/perl5/COD/Spacegroups/Builder.pm \
src/lib/perl5/COD/Spacegroups/Lookup.pm \
src/lib/perl5/COD/Spacegroups/Lookup/COD.pm \
src/lib/perl5/COD/Spacegroups/Symop/Parse.pm'
#END DEPEND--------------------------------------------------------------------
perl <<'END_SCRIPT'
#------------------------------------------------------------------------------
#$Author: antanas $
#$Date: 2017-02-21 10:31:14 +0200 (An, 21 vas. 2017) $
#$Revision: 4960 $
#$URL: svn://www.crystallography.net/cod-tools/tags/v2.3/tests/shtests/check_spacegroups_001.sh $
#------------------------------------------------------------------------------
#*
# Check whether COD::Spacegroups::Builder.pm correctly builds all space groups.
#**
use strict;
use warnings;
use COD::Spacegroups::Builder;
use COD::Spacegroups::Lookup qw( make_symop_hash make_symop_key );
use COD::Spacegroups::Lookup::COD;
use COD::Spacegroups::Symop::Parse qw( string_from_symop
symop_string_canonical_form );
# Identify the space group 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_data (@COD::Spacegroups::Lookup::COD::table) {
my $spacegroup = new COD::Spacegroups::Builder;
$spacegroup->insert_symop_strings( $sg_data->{symops} );
my @symops = $spacegroup->all_symops();
my $key = make_symop_key( [ map { string_from_symop($_) } @symops ] );
if( exists $symop_lookup_table{$key} ) {
my $estimated_sg = $symop_lookup_table{$key};
print $estimated_sg->{universal_h_m}, "\n";
} else {
print "$0: space group '$sg_data->{universal_h_m}' could not be identified\n"
}
}
END_SCRIPT
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