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|
#! /bin/sh
#!perl -w # --*- Perl -*--
eval 'exec perl -x $0 ${1+"$@"}'
if 0;
#------------------------------------------------------------------------------
#$Author: antanas $
#$Date: 2021-08-01 22:40:00 +0300 (Sun, 01 Aug 2021) $
#$Revision: 8844 $
#$URL: svn+ssh://www.crystallography.net/home/coder/svn-repositories/cod-tools/tags/v3.7.0/scripts/cif_set_value $
#------------------------------------------------------------------------------
#*
#* Set specified CIF data items to the given values.
#*
#* USAGE:
#* $0 --options input1.cif input*.cif
#**
use strict;
use warnings;
use COD::CIF::Parser qw( parse_cif );
use COD::CIF::Tags::CanonicalNames qw( canonicalize_all_names );
use COD::CIF::Tags::Print qw( print_cif );
use COD::SOptions qw( getOptions );
use COD::SUsage qw( usage options );
use COD::ErrorHandler qw( 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';
my $tag = "_atom_site_occupancy";
my $value = 1.0;
#* OPTIONS:
#* -t, --tag _atom_site_occupancy
#* Specify which data item to set.
#* -v, --value 1.0
#* Specify a new value for that data item.
#*
#* --use-perl-parser
#* --use-c-parser
#* Specify parser to parse CIF files (default: C parser).
#*
#* --help, --usage
#* Output a short usage message (this message) and exit.
#* --version
#* Output version information and exit.
#**
@ARGV = getOptions(
"-t,--tag" => \$tag,
"-v,--value" => \$value,
"--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 };
my ( $data, $err_count, $messages ) = parse_cif( $filename, $options );
process_parser_messages( $messages, $die_on_error_level );
next if ( $err_count > 0 );
canonicalize_all_names( $data );
for my $dataset (@$data) {
if( exists $dataset->{values}{$tag} ) {
for my $cif_value (@{$dataset->{values}{$tag}}) {
$cif_value = $value;
}
}
}
for my $dataset( @$data ) {
print_cif( $dataset, {
exclude_misspelled_tags => 0,
preserve_loop_order => 1,
fold_long_fields => 0,
keep_tag_order => 1,
});
}
}
|
