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#!/bin/sh
#!perl -w # --*- Perl -*--
eval 'exec perl -x $0 ${1+"$@"}'
if 0;
#------------------------------------------------------------------------------
#$Author: antanas $
#$Date: 2017-05-18 10:43:00 +0300 (Kt, 18 geg. 2017) $
#$Revision: 5272 $
#$URL: svn://www.crystallography.net/cod-tools/tags/v2.3/tools/check_symop_canonicality $
#------------------------------------------------------------------------------
#*
# Check symop string in COD::Spacegroups::Lookup::COD for their canonicality.
#**
use strict;
use warnings;
use COD::Spacegroups::Lookup::COD;
use COD::Spacegroups::Symop::Parse qw( symop_string_canonical_form );
for my $sg ( @COD::Spacegroups::Lookup::COD::table,
@COD::Spacegroups::Lookup::COD::extra_settings ) {
for my $set ( 'symops', 'ncsym' ) {
for my $symop ( @{$sg->{$set}} ) {
if ($symop ne symop_string_canonical_form($symop) ) {
print STDERR "$0:: WARNING, space group '", $sg->{'hall'}, "' ",
"contains a symmetry operator in the set '$set' that is not ",
"canonicalised -- the '$symop' symop should be canonicalised ",
"to '", symop_string_canonical_form($symop), "'.\n";
}
}
}
}
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