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#!/usr/bin/perl -w
######################################################################
## Time-stamp: <06/01/02 11:46:09 bruce>
######################################################################
## This program is copyright (c) 1999-2006 Bruce Ravel
## <bravel@anl.gov>
## http://cars9.uchicago.edu/~ravel/software/exfas/
##
## -------------------------------------------------------------------
## 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.
## -------------------------------------------------------------------
######################################################################
## This program generates the Cromer-Mann data from a flat text
## database for use with the Xray::Scattering module. The data is
## simply an electronic form of the coefficients in the International
## Tables of Crystallography. The output 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;
use Chemistry::Elements qw(get_symbol);
##data (s(i),i=1,214) /
my @symbols = (
'h', 'h.', 'h1-', 'he', 'li', 'li1+', 'be',
'be2+', 'b', 'c', 'c.', 'n', 'o', 'o1-',
'f', 'f1-', 'ne', 'na', 'na1+', 'mg', 'mg2+',
'al', 'al3+', 'si', 'si.', 'si4+', 's', 'p',
'cl', 'cl1-', 'ar', 'k', 'k1+', 'ca', 'ca2+',
'sc', 'sc3+', 'ti', 'ti2+', 'ti3+', 'ti4+', 'v',
'v2+', 'v3+', 'v5+', 'cr', 'cr2+', 'cr3+', 'mn',
'mn2+', 'mn3+', 'mn4+', 'fe', 'fe2+', 'fe3+', 'co',
'co2+', 'co3+', 'ni', 'ni2+', 'ni3+', 'cu', 'cu1+',
'cu2+', 'zn', 'zn2+', 'ga', 'ga3+', 'ge', 'ge4+',
'as', 'se', 'br', 'br1-', 'kr', 'rb', 'rb1+',
'sr', 'sr2+', 'y', 'y3+', 'zr', 'zr4+', 'nb',
'nb3+', 'nb5+', 'mo', 'mo3+', 'mo5+', 'mo6+', 'tc',
'ru', 'ru3+', 'ru4+', 'rh', 'rh3+', 'rh4+', 'pd',
'pd2+', 'pd4+', 'ag', 'ag1+', 'ag2+', 'cd', 'cd2+',
'in', 'in3+', 'sn', 'sn2+', 'sn4+', 'sb', 'sb3+',
'sb5+', 'te', 'i', 'i1-', 'xe', 'cs', 'cs1+',
'ba', 'ba2+', 'la', 'la3+', 'ce', 'ce3+', 'ce4+',
'pr', 'pr3+', 'pr4+', 'nd', 'nd3+', 'pm', 'pm3+',
'sm', 'sm3+', 'eu', 'eu2+', 'eu3+', 'gd', 'gd3+',
'tb', 'tb3+', 'dy', 'dy3+', 'ho', 'ho3+', 'er',
'er3+', 'tm', 'tm3+', 'yb', 'yb2+', 'yb3+', 'lu',
'lu3+', 'hf', 'hf4+', 'ta', 'ta5+', 'w', 'w6+',
're', 'os', 'os4+', 'ir', 'ir3+', 'ir4+', 'pt',
'pt2+', 'pt4+', 'au', 'au1+', 'au3+', 'hg', 'hg1+',
'hg2+', 'tl', 'tl1+', 'tl3+', 'pb', 'pb2+', 'pb4+',
'bi', 'bi3+', 'bi5+', 'po', 'at', 'rn', 'fr',
'ra', 'ra2+', 'ac', 'ac3+', 'th', 'th4+', 'pa',
'u', 'u3+', 'u4+', 'u6+', 'np', 'np3+', 'np4+',
'np6+', 'pu', 'pu3+', 'pu4+', 'pu6+', 'am', 'cm',
'bk', 'cf', 'o2-.', ' ', 'nu',
);
#-----------------------------------------------------------------------
# the formula for reconstruction of f0 is:
# 4
# f0(s) = sum [ ai*exp(-bi*s^2) ] + c , s = sin(theta) / lambda
# i=1 ==> (lambda*s / 2pi) is the
# momentum transfer
#-----------------------------------------------------------------------
# coef: 1..9 corresponding to a1,b1,a2,b2,a3,b3,a4,b4,c
#-----------------------------------------------------------------------
my $cvs_info = '$Id: cromann.PL,v 1.3 1999/06/11 22:16:53 bruce Exp $ ';
my $version = (split(' ', $cvs_info))[2] || "pre_release";
print "Cromer-Mann data conversion tool $version$/";
$| = 1;
my $thisdir = &identify_self;
my $infile = File::Spec -> catfile($thisdir, "cromann.dat");
open CM, $infile or die $!;
my %cromann = ();
print " Reading Cromer-Mann data ";
my @data = ();
while (<CM>) {
next if (/^\s*\#/);
next if (/^\s*$/);
if (/^[^ ]/) {
chomp;
my $key = lc((split)[0]);
$_ = <CM>;
chomp $_;
$cromann{$key} = [split];
};
};
print "\n";
my $outfile = File::Spec -> catfile($thisdir, "cromann.db");
if (-e $outfile) {
print " Removing old cromann.db.\n";
unlink($outfile);
};
print " Writing cromann.db\n";
nstore(\%cromann, $outfile) or die "can't store hash: $!\n";
## use Data::Dumper;
## print Data::Dumper->Dump([\%cromann], [qw/*cromann/]);
sub identify_self {
my @caller = caller;
use File::Basename qw(dirname);
return dirname($caller[1]);
};
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