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#! /bin/sh
#!perl -w # --*- Perl -*--
eval 'exec perl -x $0 ${1+"$@"}'
if 0;
#------------------------------------------------------------------------------
#$Author: antanas $
#$Date: 2021-04-28 19:35:53 +0300 (Wed, 28 Apr 2021) $
#$Revision: 8738 $
#$URL: svn+ssh://www.crystallography.net/home/coder/svn-repositories/cod-tools/tags/v3.7.0/scripts/ssg3d $
#------------------------------------------------------------------------------
#*
#* Build a three-dimensional space group from (N+1) dimensional
#* superspace group operators.
#*
#* 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::Symop::SSGParse qw( symop_from_string
symop_from_ssg_operator );
use COD::Spacegroups::Builder;
use COD::SOptions qw( getOptions );
use COD::SUsage qw( usage );
use COD::ToolsVersion qw( get_version_string );
#* 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 get_version_string(), "\n"; exit }
);
my $spacegroup = COD::Spacegroups::Builder->new;
while(<>) {
next if /^#/;
next if /^\s*$/;
chomp;
my $matrix = symop_from_string( $_ );
print "# $_ -> ";
## print_matrix( $matrix );
my $symop2d = symop_from_ssg_operator( $matrix );
print string_from_symop( $symop2d ), "\n";
## print_matrix( $symop2d );
$spacegroup->insert_symop( $symop2d );
}
$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 "$0: spacegroup could not be identified\n"
}
sub print_matrix
{
my ($m) = @_;
print "[\n";
for (@$m) {
print " [ ";
my $prefix = "";
for (@$_) {
printf "%s%2s", $prefix, $_;
$prefix = ", ";
}
print " ]\n";
}
print "]\n\n";
return;
}
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