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#! /bin/sh
#!perl -w # --*- Perl -*--
eval 'exec perl -x $0 ${1+"$@"}'
if 0;
#------------------------------------------------------------------------------
#$Author: antanas $
#$Date: 2024-08-05 17:01:54 +0300 (Mon, 05 Aug 2024) $
#$Revision: 10207 $
#$URL: svn+ssh://www.crystallography.net/home/coder/svn-repositories/cod-tools/tags/v3.11.0/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
#* $0 input.symop
#* $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::Spacegroups::SimpleBuilder;
use COD::SOptions qw( getOptions );
use COD::SUsage qw( usage );
use COD::ToolsVersion qw( get_version_string );
my $debug = 0;
my $space_group_builder_type = 'optimised';
#* OPTIONS:
#* -o, --use-optimised-spacegroup-builder
#* Use the space group builder algorithm optimised
#* for speed as implemented in the
#* COD::Spacegroups::Builder module (default).
#* -s, --use-simple-spacegroup-builder
#* Use the simpler and slower space group builder
#* algorithm as implemented in the
#* COD::Spacegroups::SimpleBuilder module.
#*
#* --debug
#* Switch on debug printouts.
#* --no-debug
#* Switch of debug printouts (default).
#*
#* --help, --usage
#* Output a short usage message (this message) and exit.
#*
#* --version
#* Output version information and exit.
#**
@ARGV = getOptions(
'-o,--use-optimised-spacegroup-builder' =>
sub { $space_group_builder_type = 'optimised' },
'-s,--use-simple-spacegroup-builder' =>
sub { $space_group_builder_type = 'simple' },
'--debug' => sub { $debug = 1 },
'--no-debug' => sub { $debug = 0 },
'--help,--usage' => sub { usage; exit },
'--version' => sub { print get_version_string(), "\n"; exit }
);
my $space_group_builder;
if ( $space_group_builder_type eq 'optimised' ) {
$space_group_builder = COD::Spacegroups::Builder->new()
} elsif ( $space_group_builder_type eq 'simple' ) {
$space_group_builder = COD::Spacegroups::SimpleBuilder->new()
} else {
die "$0:: ERROR, unknown space group builder type " .
"'$space_group_builder_type'". "\n";
}
if ( $debug ) {
$space_group_builder->debug(1);
}
while(<>) {
next if /^#/;
next if /^\s*$/;
$space_group_builder->insert_symop_string( $_ );
}
$space_group_builder->print();
my @symops = $space_group_builder->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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