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#!/usr/bin/perl -w
######################################################################
## This program is copyright (c) 1999 Bruce Ravel
## <ravel@phys.washington.edu>
## 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.
## -------------------------------------------------------------------
######################################################################
## Time-stamp: <99/04/20 22:00:15 bruce>
######################################################################
## This program generates the McMaster data from a flat text database
## for use with the Absorption::McMaster module. The data is stored
## as a Storable binary database. The data is stored in "network"
## order so it can be accessed over a network and across disparate
## platforms.
######################################################################
## Code:
use strict;
use Storable qw/nstore/;
use File::Spec;
my $cvs_info = '$Id: dat2st.PL,v 1.1 1999/05/20 17:47:43 bruce Exp $ ';
my $version = (split(' ', $cvs_info))[2] || "pre_release";
$| = 1;
my %mcmaster = ();
my $thisdir = &identify_self;
print "McMaster data conversion tool $version for Absorption 0.10$/";
$mcmaster{'nu'} = {'number' => '0',
'atomic_weight' => '0',
'density' => '0',
'conversion' => '0',
'energy_k' => '0',
'energy_l1' => '0',
'energy_l2' => '0',
'energy_l3' => '0',
'energy_m' => '0',
'kalpha' => '0',
'kbeta' => '0',
'lalpha' => '0',
'lbeta' => '0',
'ljump_3' => '0',
'a_k' => [ '0', '0', '0', '0' ],
'a_l' => [ '0', '0', '0', '0' ],
'a_m' => [ '0', '0', '0', '0' ],
'a_n' => [ '0', '0', '0', '0' ],
'incoherent' => [ '0', '0', '0', '0' ],
'coherent' => [ '0', '0', '0', '0' ],
};
my $infile = File::Spec -> catfile($thisdir, "mcmaster.dat");
open MCM, $infile or die $!;
my $firstline = <MCM>;
$mcmaster{'version'} = (split(' ', $firstline))[5] ?
(split(' ', $firstline))[5] . " " . (split(' ', $firstline))[6] :
"pre_release";
print " Reading element";
while (<MCM>) {
next if (/^\#/); # skip comment lines
next if (/^\s*$/); # skip blank lines
if (/^\s*([a-z]){1,2}/i) { # first line in a record start with
# element symbol
chomp;
my @line = split;
my $key = lc($line[0]);
$mcmaster{$key}{'number'} = $line[1];
$mcmaster{$key}{'atomic_weight'} = $line[2];
$mcmaster{$key}{'density'} = $line[3];
$mcmaster{$key}{'conversion'} = $line[4];
(not ($line[1] % 5)) and print " $line[1]";
## line with edge energies
$_ = <MCM>;
chomp;
@line = split;
$mcmaster{$key}{'energy_k'} = $line[0];
$mcmaster{$key}{'energy_l1'} = $line[1];
$mcmaster{$key}{'energy_l2'} = $line[2];
$mcmaster{$key}{'energy_l3'} = $line[3];
$mcmaster{$key}{'energy_m'} = $line[4];
## line with line energies + ljump3
$_ = <MCM>;
chomp;
@line = split;
$mcmaster{$key}{'kbeta'} = $line[0];
$mcmaster{$key}{'lbeta'} = $line[1];
$mcmaster{$key}{'kalpha'} = $line[2];
$mcmaster{$key}{'lalpha'} = $line[3];
$mcmaster{$key}{'ljump_3'} = $line[4];
## line with k edge coefficients
$_ = <MCM>;
chomp;
@line = split;
$mcmaster{$key}{'a_k'} = [@line];
## line with l edge coefficients
$_ = <MCM>;
chomp;
@line = split;
$mcmaster{$key}{'a_l'} = [@line];
## line with m edge coefficients
$_ = <MCM>;
chomp;
@line = split;
$mcmaster{$key}{'a_m'} = [@line];
## line with n edge coefficients
$_ = <MCM>;
chomp;
@line = split;
$mcmaster{$key}{'a_n'} = [@line];
## line with incoherent coefficients
$_ = <MCM>;
chomp;
@line = split;
$mcmaster{$key}{'incoherent'} = [@line];
## line with coherent coefficients
$_ = <MCM>;
chomp;
@line = split;
$mcmaster{$key}{'coherent'} = [@line];
};
};
print $/;
my $outfile = File::Spec -> catfile($thisdir, "mcmaster.db");
if (-e $outfile) {
print " Removing stale database, $outfile.$/";
unlink $outfile;
};
print " Saving new database, $outfile.$/";
nstore(\%mcmaster, $outfile) or die "can't store hash: $!\n";
sub identify_self {
my @caller = caller;
use File::Basename qw(dirname);
return dirname($caller[1]);
};
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