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#! /bin/sh
#!perl -w # --*- Perl -*--
eval 'exec perl -x $0 ${1+"$@"}'
if 0;
#------------------------------------------------------------------------------
#$Author: antanas $
#$Date: 2017-05-24 20:10:55 +0300 (Tr, 24 geg. 2017) $
#$Revision: 5322 $
#$URL: svn://www.crystallography.net/cod-tools/tags/v2.3/scripts/symop_build_spacegroup $
#------------------------------------------------------------------------------
#*
#* Determine a space group from a list of symmetry operators
#* (generators), using the Ralf's (Ralf Grosse-Kunstleve) algorithm.
#*
#* USAGE: $0 < input.symop
#* USAGE: $0 input.symop
#* USAGE: $0 input.symop additional*.symop
#**
use strict;
use warnings;
use COD::Spacegroups::Lookup::COD;
use COD::Spacegroups::Lookup qw( make_symop_hash make_symop_key );
use COD::Spacegroups::Symop::Parse qw( string_from_symop );
use COD::Spacegroups::Builder;
use COD::SOptions qw( getOptions );
use COD::SUsage qw( usage );
use COD::ToolsVersion;
#* OPTIONS:
#* --help, --usage
#* Output a short usage message (this message) and exit.
#* --version
#* Output version information and exit.
#**
@ARGV = getOptions(
"--help,--usage" => sub { usage; exit },
'--version' => sub { print 'cod-tools version ',
$COD::ToolsVersion::Version, "\n";
exit }
);
my $spacegroup = COD::Spacegroups::Builder->new;
while(<>) {
next if /^#/;
next if /^\s*$/;
$spacegroup->insert_symop_string( $_ );
}
$spacegroup->print();
my @symops = $spacegroup->all_symops();
my %symop_lookup_table = make_symop_hash( [
\@COD::Spacegroups::Lookup::COD::table,
\@COD::Spacegroups::Lookup::COD::extra_settings
] );
my $key = make_symop_key( [ map { string_from_symop($_) } @symops ] );
if( exists $symop_lookup_table{$key} ) {
my $estimated_sg = $symop_lookup_table{$key};
use COD::Serialise qw( serialiseRef );
serialiseRef( $estimated_sg );
} else {
print "$0: spacegroup could not be identified\n"
}
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