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#! /bin/sh
#!perl -w # --*- Perl -*--
eval 'exec perl -x $0 ${1+"$@"}'
if 0;
#------------------------------------------------------------------------------
#$Author: antanas $
#$Date: 2021-04-28 19:53:55 +0300 (Wed, 28 Apr 2021) $
#$Revision: 8742 $
#$URL: svn+ssh://www.crystallography.net/home/coder/svn-repositories/cod-tools/tags/v3.7.0/scripts/cif_estimate_Z $
#------------------------------------------------------------------------------
#*
#* Calculate Z value (i.e. the number of "chemical formula units" in
#* the unit cell) using the provided cell volume, crystal density
#* and molecular weight.
#*
#* USAGE:
#* $0 --options input1.cif input*.cif
#**
use strict;
use warnings;
use COD::CIF::Parser qw( parse_cif );
use COD::CIF::Data::EstimateZ qw( cif_estimate_z );
use COD::SOptions qw( getOptions );
use COD::SUsage qw( usage options );
use COD::ErrorHandler qw( process_warnings
process_errors
process_parser_messages );
use COD::ToolsVersion qw( get_version_string );
my $die_on_error_level = {
ERROR => 1,
WARNING => 0,
NOTE => 0
};
my $use_parser = 'c';
#* OPTIONS:
#* --use-perl-parser
#* Use development CIF parser written in Perl.
#* --use-c-parser
#* Use faster C/Yacc CIF parser (default).
#*
#* --help, --usage
#* Output a short usage message (this message) and exit.
#* --version
#* Output version information and exit.
#**
@ARGV = getOptions(
"--use-perl-parser" => sub { $use_parser = "perl" },
"--use-c-parser" => sub { $use_parser = "c" },
'--options' => sub { options; exit },
'--help,--usage' => sub { usage; exit },
'--version' => sub { print get_version_string(), "\n"; exit }
);
@ARGV = ( "-" ) unless @ARGV;
binmode STDOUT, ':encoding(UTF-8)';
binmode STDERR, ':encoding(UTF-8)';
for my $filename (@ARGV) {
my $options = { parser => $use_parser, no_print => 1, fix_errors => 1 };
my ( $data, $err_count, $messages ) = parse_cif( $filename, $options );
process_parser_messages( $messages, $die_on_error_level );
for my $dataset (@$data) {
my $dataname = 'data_' . $dataset->{'name'};
local $SIG{__WARN__} = sub {
process_warnings( {
'message' => @_,
'program' => $0,
'add_pos' => $dataname,
'filename' => $filename
}, $die_on_error_level )
};
eval {
print cif_estimate_z( $dataset ), "\n";
};
if ($@) {
process_errors( {
'message' => $@,
'program' => $0,
'filename' => $filename,
'add_pos' => $dataname
}, $die_on_error_level->{'ERROR'} );
};
}
}
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