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#!/usr/bin/perl -w
######################################################################
## Feff input file template generator
## copyright (c) 2000 Bruce Ravel
## ravel@phys.washington.edu
## http://feff.phys.washington.edu/~ravel/
##
## The latest version of Atoms can always be found at
## http://feff.phys.washington.edu/~ravel/software/atoms/
##
## -------------------------------------------------------------------
## All rights reserved. This program is free software; you can
## redistribute it and/or modify it under the same terms as Perl
## itself.
##
## This program is distributed in the hope that it will be useful,
## but WITHOUT ANY WARRANTY; without even the implied warranty of
## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
## Artistic License for more details.
## -------------------------------------------------------------------
######################################################################
my $cvs_info = '$Id: template.pl,v 1.1 2000/04/01 14:38:46 bruce Exp $ ';
## Time-stamp: <2000/03/09 10:08:25 bruce>
######################################################################
## This simple script reads an ATP file describing an empty template
## for a feff input file and writes out the empty template. This is
## intended to be useful for running feff on non-crystalline compounds
## where one wants a good feff.inp file but needs to type in the
## coordinates by hand.
######################################################################
## Code:
##use lib '/usr/local/share/ifeffit/perl';
use strict;
use Xray::Xtal;
$Xray::Xtal::run_level = 0;
use Xray::Atoms qw(build_cluster rcfile_name);
use Xray::ATP; # qw(parse_atp);
## =============================== process command line switches
use Getopt::Std;
use vars qw(%opt);
$opt{o} = "";
getopts('678qho:', \%opt);
if ($opt{h}) {
require Pod::Text;
$^W=0;
if ($Pod::Text::VERSION < 2.0) {
Pod::Text::pod2text($0, *STDOUT);
} elsif ($Pod::Text::VERSION >= 2.0) {
my $parser = Pod::Text->new;
open STDIN, $0;
$parser->parse_from_filehandle;
};
exit;
};
my $atp = "template6";
($Xray::Atoms::meta{prefer_feff_eight}) and $atp = "template8";
$opt{6} and $atp = "template6";
$opt{7} and $atp = "template7";
$opt{8} and $atp = "template8";
## =============================== screen messages
my $v = (split(" ", $cvs_info))[2];
my $date = (split(" ", $cvs_info))[3];
my $screen_line = "=" x 71;
print STDOUT <<EOH
$screen_line
Feff template generator $v ($^O) $date
$screen_line
EOH
unless ($opt{q});
## =============================== empty data structures
my $cell = Xray::Xtal::Cell -> new();
my $keywords = Xray::Atoms -> new();
$keywords -> make('identity'=>"the Feff template generator", die=>0);
## =============================== make the template
my $contents = "";
my (@cluster, @neutral);
my ($default_name, $is_feff) =
&parse_atp($atp, $cell, $keywords, \@cluster, \@neutral, \$contents);
next unless ($default_name);
my $outfile = $opt{o} || $default_name;
my $inputdir = './'; # dirname($file); # if write_to_pwd is false...
if ($keywords->{'write_to_pwd'}) {
$outfile = $outfile;
} else { # e.g. on Mac or Windows
$outfile = File::Spec -> catfile($inputdir, $outfile);
};
($keywords->{"quiet"}) or
print STDOUT " $atp: ",
$$Xray::Atoms::messages{'writing'}, " ", $outfile, $/;
open (INP, ">".$outfile) or
die $$Xray::Atoms::messages{cannot_write} . " " . $outfile . $/;
print INP $contents;
close INP;
## =============================== finish up
($opt{q}) or print STDOUT $screen_line, $/, $/;
1;
=head1 NAME
Template - make an empty feff.inp template
=head1 SYNOPSIS
template [-678q] [-o file]
=head1 DESCRIPTION
This simple program writes an empty template for an input file for
feff6, feff7, or feff8. This is useful in a situation where you need
a good feff.inp file for a material that is not a crystal and so you
need to fill in atom coordinates by hand.
command line options
-6, -7 feff6/feff7 input file
-8 feff8 input file
-q suppress screen messages
-h print this help message
-o * write template to the specified file name
=head1 AUTHOR
Bruce Ravel, ravel@phys.washington.edu
http://feff.phys.washington.edu/~ravel
|
