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|
#! /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 ...
|
