#! /bin/sh
#!perl -w # --*- Perl -*--
eval 'exec perl -x $0 ${1+"$@"}'
    if 0;
#------------------------------------------------------------------------------
#$Author: saulius $
#$Date: 2024-09-13 11:34:17 +0300 (Fri, 13 Sep 2024) $
#$Revision: 10305 $
#$URL: svn+ssh://www.crystallography.net/home/coder/svn-repositories/cod-tools/tags/v3.11.0/scripts/spacegroup_properties $
#------------------------------------------------------------------------------
#*
#* Lookup or determine space group properties and write them out in
#* TSV format.
#*
#* USAGE:
#*   $0 > spacegroup_properties.tsv
#**

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 qw( get_version_string );

my $debug = 0;
my $space_group_builder_type = 'optimised';

#* OPTIONS:
#*   --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(
    '--debug'        => sub { $debug = 1 },
    '--no-debug'     => sub { $debug = 0 },

    '--help,--usage' => sub { usage; exit },
    '--version'      => sub { print get_version_string(), "\n"; exit }
);

my @symop_lookup_table = (
    @COD::Spacegroups::Lookup::COD::table,
    @COD::Spacegroups::Lookup::COD::extra_settings
);

my %symop_lookup_table = make_symop_hash( [
    \@symop_lookup_table
] );

do {
    # line separator (aka "group separator", ASCII 29 DEC 1D HEX "GS" ):
    local $\ = "\n";
    # column separator (aka "record separator", ASCII 30 DEC 1E HEX "RS"):
    local $, = "\t";

    print
        'no.'
        ,'sgNum'
        ,'nsymop'
        ,'hasinv'
        ,'ncent'
        ,'sgHall'
        ,'sgHM'
        ;
};

my $n = 0;

for my $space_group_description (@symop_lookup_table) {

    $n ++;
    
    my $space_group_builder = COD::Spacegroups::Builder->new();

    if ( $debug ) {
        $space_group_builder->debug(1);
    }

    my @table_symops = @{$space_group_description->{symops}};

    for my $symop (@table_symops) {
        $space_group_builder->insert_symop_string( $symop );
    }

    my @constructed_symops = $space_group_builder->all_symops();

    ## $space_group_builder->print();

    # Do some sanity checks to rule out certain classes of incorrect
    # results:

    # The number of estimated and tabled symmetry operations must
    # match:

    die unless
        scalar(@{$space_group_description->{symops}}) ==
               scalar(@{$space_group_builder->all_symops()});
               
    # The number of centering operations must match:
    
    die "!!! '$space_group_description->{universal_h_m}' " .
        "('$space_group_description->{hall}'), " .
        "recorded ncent: " .
        scalar(@{$space_group_description->{symops}}) /
        scalar(@{$space_group_description->{ncsym}}) .
        " calculated ncent: " .
        scalar(@{$space_group_builder->{centering_translations}})
        unless
        scalar(@{$space_group_description->{symops}}) /
        scalar(@{$space_group_description->{ncsym}})
        ==
        scalar(@{$space_group_builder->{centering_translations}});
               
    # The generated symmetry operations must be in the COD tables:
    
    my $key = make_symop_key( [ map { string_from_symop($_) }
                                @constructed_symops ] );

    if( ! exists $symop_lookup_table{$key} ) {
        die "$0: spacegroup at index $n, " .
            "'$space_group_description->{universal_h_m}', " .
            "could not be identified\n"
    }

    do {
        # line separator (aka "group separator", ASCII 29 DEC 1D HEX "GS" ):
        local $\ = "\n";
        # column separator (aka "record separator", ASCII 30 DEC 1E HEX "RS"):
        local $, = "\t";

        print
            $n
            ,$space_group_description->{number}
            ,scalar(@{$space_group_builder->all_symops()})
            ,$space_group_builder->{has_inversion}
            ,scalar(@{$space_group_builder->{centering_translations}})
            ,$space_group_description->{hall}
            ,$space_group_description->{universal_h_m}
            ;
    };

} # for my $space_group_description ...
