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package Demeter::Constants;
use strict;
#use Encode;
use base qw( Exporter );
our @EXPORT_OK = qw($PI $ETOK $HBARC $HC $HBAR $R2D
$NUMBER $INTEGER $SEPARATOR $ELEMENT $FEFFNOTOK
$NULLFILE $ENDOFLINE $CTOKEN $STATS
$EPSILON2 $EPSILON3 $EPSILON4 $EPSILON5 $EPSILON6 $EPSILON7
);
our %EXPORT_TAGS = (all => [qw($PI $ETOK $HBARC $HC $HBAR $R2D
$EPSILON2 $EPSILON3 $EPSILON4 $EPSILON5 $EPSILON6 $EPSILON7
$NUMBER $INTEGER $SEPARATOR $ELEMENT $FEFFNOTOK
$NULLFILE $ENDOFLINE $CTOKEN $STATS
)],
numbers => [qw($PI $ETOK $HBARC $HC $R2D
$EPSILON2 $EPSILON3 $EPSILON4 $EPSILON5 $EPSILON6 $EPSILON7
)],
regexps => [qw($NUMBER $INTEGER $SEPARATOR $ELEMENT $FEFFNOTOK)],
strings => [qw($NULLFILE $ENDOFLINE $CTOKEN $STATS)],
);
use Const::Fast;
use Regexp::Common;
const our $PI => 4*atan2(1,1);
const our $ETOK => 0.262468292;
const our $HBARC => 1973.27053324;
const our $HC => 12398.61;
const our $HBAR => 4.135667516E-15;
const our $R2D => 57.29577951;
const our $NUMBER => $RE{num}{real};
const our $INTEGER => $RE{num}{int};
const our $SEPARATOR => '[ \t]*[ \t=,][ \t]*';
const our $ELEMENT => qr/\b([bcfhiknopsuvwy]|a[cglmrstu]|b[aehikr]|c[adeflmorsu]|dy|e[rsu]|f[emr]|g[ade]|h[aefgos]|i[nr]|kr|l[airu]|m[dgnot]|n[abdeiop]|os|p[abdmortu]|r[abefhnu]|s[bcegimnr]|t[abcehilm]|xe|yb|z[nr])\b/;
const our $FEFFNOTOK => qr{[^-a-zA-Z0-9_.]};
const our $NULLFILE => '@&^^null^^&@';
const our $ENDOFLINE => $/;
const our $CTOKEN => '+';
const our $STATS => "n_idp n_varys chi_square chi_reduced r_factor data_total";
#const our $STATS_IFEFFIT => "epsilon_k epsilon_r";
const our $EPSILON2 => 1e-2;
const our $EPSILON3 => 1e-3;
const our $EPSILON4 => 1e-4;
const our $EPSILON5 => 1e-5;
const our $EPSILON6 => 1e-6;
const our $EPSILON7 => 1e-7;
1;
=head1 NAME
Demeter::Constants - A library of constants
=head1 VERSION
This documentation refers to Demeter version 0.9.26.
=head1 SYNOPSIS
This provides a library of constants so as to avoid redefining then
over and over.
use Demeter::Constants qw(:all);
or
use Demeter::Constants qw($NUMBER);
=head1 DESCRIPTION
This collects all the commonly defined constants into one place.
Please note that this exports B<variables> into your module's
namespace. This is a against good practice, but is a huge
convenience, they are all upper case, and I am telling you about it!
The C<:all> tag can be used to import the entire library.
=head2 Numbers
The following constants are numbers. They can be imported as a set
using the C<:numbers> export tag.
=over 4
=item C<$PI>
This is C<4*atan2(1,1)>.
=item C<$ETOK>
The conversion constant between energy and wavenumber.
k = sqrt( ETOK * (E-E0) )
C<$ETOK> is about equal to 1 / 3.81. 10 inverse Angstroms is about
381 volts above the edge.
=item C<$HBARC>
This is hbar*c in eV*Angstrom units.
=item C<$HC>
This is h*c in eV*Angstrom units.
$HC = $HBARC * 2 * $PI;
=item C<$HBARC>
This is hbar in eV*seconds units.
=item C<$R2D>
The conversion constant between degrees and radians, 180/PI.
=item C<$EPSILONn>
1e-n, for instance C<$EPSILON2> = 1e-2 and C<$EPSILON2> = 1e-7. These
are defined for 2 through 7.
=back
=head2 Strings
The following constants are strings. They can be imported as a set
using the C<:strings> export tag.
=over 4
=item C<$NULLFILE>
This is C<@&^^null^^&@>, a nonesense string to indicate an undefined
filename.
=item C<$ENDOFLINE>
The platform specific end of line character.
=item C<$CTOKEN>
The token, C<+>, denoting the central atom in a short representation
of the path geometry.
=back
=head2 Regular expressions
The following constants are regular expressions. They can be imported
as a set using the C<:regexps> export tag.
=over 4
=item C<$NUMBER>
This is C<$RE{num}{real}> from L<Regexp::Common>, i.e. a match for
floats.
=item C<$INTEGER>
This is C<$RE{num}{int}> from L<Regexp::Common>, i.e. a match for
integers.
=item C<$SEPARATOR>
This is C<[ \t]*[ \t=,][ \t]*>, the regular expression defining the
separation between keyword and value in an input file for Feff, Atoms,
etc.
=item C<$ELEMENT>
A regular expression matching a valid element symbol.
=item C<$FEFFNOTOK>
A regular expression used to scrub strings which, when used as site
tags, will cause trouble with Feff. This currently matches a
character that is not alphanumeric, a dot, a dash, or an underscore:
C<[^-a-zA-Z0-9_.]>
=back
=head1 BUGS AND LIMITATIONS
Please report problems to the Ifeffit Mailing List
(L<http://cars9.uchicago.edu/mailman/listinfo/ifeffit/>)
Patches are welcome.
=head1 AUTHOR
Bruce Ravel, L<http://bruceravel.github.io/home>
L<http://bruceravel.github.io/demeter/>
=head1 LICENCE AND COPYRIGHT
Copyright (c) 2006-2019 Bruce Ravel (L<http://bruceravel.github.io/home>). All rights reserved.
This module is free software; you can redistribute it and/or
modify it under the same terms as Perl itself. See L<perlgpl>.
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.
=cut
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