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package Ifeffit::Tools; # -*- cperl -*-
######################################################################
## Ifeffit::Tools: Object oriented tools for the Ifeffit interface
##
## Athena is copyright (c) 2001-2006 Bruce Ravel
## bravel@anl.gov
## http://feff.phys.washington.edu/~ravel/
##
## Ifeffit is copyright (c) 1992-2006 Matt Newville
## newville@cars.uchicago.edu
## http://cars9.uchicago.edu/~newville/ifeffit/
##
## The latest version of Athena can always be found at
## http://feff.phys.washington.edu/~ravel/software/exafs
##
## -------------------------------------------------------------------
## All rights reserved. This program is free software; you can
## redistribute it and/or modify it provided that the above notice
## of copyright, these terms of use, and the disclaimer of
## warranty below appear in the source code and documentation, and
## that none of the names of Argonne National Laboratory, The
## Naval Research Laboratory, The University of Chicago,
## University of Washington, or the authors appear in advertising
## or endorsement of works derived from this software without
## specific prior written permission from all parties.
##
## THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
## EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES
## OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND
## NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT
## HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY,
## WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING
## FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR
## OTHER DEALINGS IN THIS SOFTWARE.
## -------------------------------------------------------------------
######################################################################
use strict;
use vars qw($VERSION $cvs_info $module_version @ISA @EXPORT @EXPORT_OK @buffer);
use constant ETOK=>0.262468292;
use Carp qw(confess cluck);
use File::Basename;
use File::Copy;
use File::Path;
use Text::Wrap;
use Ifeffit;
use Ifeffit::FindFile;
require Exporter;
@ISA = qw(Exporter AutoLoader Ifeffit);
# Items to export into callers namespace by default. Note: do not export
# names by default without a very good reason. Use EXPORT_OK instead.
# Do not simply export all your public functions/methods/constants.
@EXPORT_OK = qw();
###########################################################################
# ------------------------------------------------------------------------
## Why is the package containing Athena and Artemis called horae?
##
## "The HORAE, who are worshipped as Hours as well as Seasons, are the
## wardens of the sky and of Olympus. Their task is to open and close
## the Gates of Heaven, whether to open the thick cloud in the entrance,
## or shut it. They also yoke and unyoke the horses of the chariots of
## the gods, and they feed the horses with ambrosia."
##
## Text copyright Carlos Parada
## http://homepage.mac.com/cparada/GML/HORAE.html
$VERSION = "066";
# ------------------------------------------------------------------------
###########################################################################
$cvs_info = '$Id: $ ';
$module_version = (split(' ', $cvs_info))[2] || 'pre_release';
my $is_windows = (($^O eq 'MSWin32') or ($^O eq 'cygwin'));
use vars qw/$libdir/;
use File::Spec;
$libdir = File::Spec->catfile(identify_self(), "lib");
sub identify_self {
my @caller = caller;
use File::Basename qw(dirname);
return dirname($caller[1]);
};
use vars qw($horae_dir $horae_atp_dir $horae_dl_dir $horae_stash_dir);
sub initialize_horae_space {
## .horae/
$horae_dir = Ifeffit::FindFile->find("other", "horae");
(-d $horae_dir) or mkpath($horae_dir);
## .horae/atp/
$horae_atp_dir = Ifeffit::FindFile->find("other", "atp_personal");
(-d $horae_atp_dir) or mkpath($horae_atp_dir);
## .horae/downloads/
$horae_dl_dir = Ifeffit::FindFile->find("other", "downloads");
(-d $horae_dl_dir) or mkpath($horae_dl_dir);
## .horae/stash/
$horae_stash_dir = Ifeffit::FindFile->find("other", "stash");
(-d $horae_stash_dir) or mkpath($horae_stash_dir);
};
## return a list of all possible window types (hanning fraction?)
sub Windows {
my $self = shift;
return (qw/hanning kaiser-bessel welch parzen sine/);
};
## this converts the Ifeffit version string to a number, e.g. 1.2.5 -> 1.02005
sub vstr {
my $self = shift;
my @l = split(" ", Ifeffit::get_string("\$&build"));
my @v = split(/\./, $l[0]);
($v[2] =~ s/[^0-9]//g);
return ($#v == 2) ? sprintf("%d.%2.2d%3.3d", @v) : $l[0];
};
######################################################################
## Methods for handling energy and k values
## convert an absolute energy value to a k value
## NEED BETTER ABSTRACTION OF ENERGY REFERENCE
sub e2k {
my $self = shift;
my $e = shift;
my $e0 = $self->{bkg_e0} || $self->{e0} || $_[0];
($e < $e0) and ($e0 = 0);
#return 0 if ($e<$e0);
return sprintf("%.3f", sqrt(($e-$e0)*ETOK));
};
## convert a k value to an absolute energy value
sub k2e {
my $self = shift;
my $k = shift;
my $e0 = 0;# $self->{bkg_e0};
return $e0 if ($k<0);
return sprintf("%.3f", ($k**2 / ETOK) + $e0);
};
######################################################################
## crystal d-spacing utility
sub dspacing {
my ($self, $cut, $temp) = (shift, shift, shift);
my $ds;
SHIFT: {
## Silicon 111
(lc($cut) eq 'si(111)') and do {
my $lattice = 5.43102089;
## my $lattice = a0 + alpha * $temp;
$ds = $lattice/sqrt(3);
last SHIFT;
};
## Silicon 220
((lc($cut) eq 'si(220)') or (lc($cut) eq 'si(202)') or (lc($cut) eq 'si(022)')) and do {
my $lattice = 5.43102089;
$ds = $lattice/sqrt(8);
last SHIFT;
};
## Silicon 311
((lc($cut) eq 'si(311)') or (lc($cut) eq 'si(131)') or (lc($cut) eq 'si(113)')) and do {
my $lattice = 5.43102089;
$ds = $lattice/sqrt(11);
last SHIFT;
};
## Silicon 511
((lc($cut) eq 'si(511)') or (lc($cut) eq 'si(151)') or (lc($cut) eq 'si(115)')) and do {
my $lattice = 5.43102089;
$ds = $lattice/sqrt(27);
last SHIFT;
};
## Indium Antimonide 111
(lc($cut) eq 'insb(111)') and do {
my $lattice = 7.4806;
$ds = $lattice/sqrt(3);
last SHIFT;
};
## Germanium 111
(lc($cut) eq 'ge(111)') and do {
my $lattice = 5.43102089;
$ds = $lattice/sqrt(3);
last SHIFT;
};
## Diamond 111
(lc($cut) eq 'diamond(111)') and do {
my $lattice = 3.567;
$ds = $lattice/sqrt(3);
last SHIFT;
};
## YB66
$ds = 1;
};
return sprintf("%.7f", $ds);
};
######################################################################
## String interactions
sub get_titles {
my $self = shift;
my $group = $self->{group};
$self->{titles} = [];
my $i = 1;
my $str = Ifeffit::get_string(join("", "\$", $group, "_title_", sprintf("%2.2d",$i)));
while ($str !~ /^\s*$/) {
push @{$self->{titles}}, $str;
++$i;
$str = Ifeffit::get_string(join("", "\$", $group, "_title_", sprintf("%2.2d",$i)));
};
};
sub put_titles {
my $self = shift;
my $group = $self->{group};
my $i = 1;
$i = 1;
foreach (@{$self->{titles}}) {
Ifeffit::put_string(join("", "\$", $group, "_title_", sprintf("%2.2d",$i)), $_);
++$i;
};
my $str = Ifeffit::get_string(join("", "\$", $group, "_title_", sprintf("%2.2d",$i)));
while ($str !~ /^\s*$/) { # clean up remaining strings from memory
my $name = join("", "\$", $group, "_title_", sprintf("%2.2d",$i));
$self -> dispose("erase $name", 1);
## Ifeffit::put_string(join("", "\$", $group, "_title_", sprintf("%2.2d",$i)), '');
++$i;
## $str = Ifeffit::get_string(join("", "\$", $group, "_title_", sprintf("%2.2d",$i)));
$str = Ifeffit::get_string($name);
};
};
sub project_header {
my $self = shift;
my $workspace = $_[0] || "";
my $string = "# This file created at " . $self -> date_of_file . "\n";
my $iff_vers = (split(" ", Ifeffit::get_string("\$&build")))[0];
if ($is_windows) {
## http://aspn.activestate.com/ASPN/docs/ActivePerl/5.8/lib/Win32.html
## OS ID MAJOR MINOR
## Win32s 0 - -
## Windows 95 1 4 0
## Windows 98 1 4 10
## Windows Me 1 4 90
## Windows NT 3.51 2 3 51
## Windows NT 4 2 4 0
## Windows 2000 2 5 0
## Windows XP 2 5 1
## Windows Server 2003 2 5 2
## Windows Vista 2 6 0
my @os = eval "Win32::GetOSVersion()";
my $os = "Some Windows OS";
SWITCH: {
$os = "Win32s", last SWITCH if ($os[4] == 0);
$os = "Windows 95", last SWITCH if (($os[4] == 1) and ($os[1] == 4) and ($os[2] == 0));
$os = "Windows 98", last SWITCH if (($os[4] == 1) and ($os[1] == 4) and ($os[2] == 10));
$os = "Windows ME", last SWITCH if (($os[4] == 1) and ($os[1] == 4) and ($os[2] == 90));
$os = "Windows NT 3.51", last SWITCH if (($os[4] == 2) and ($os[1] == 3) and ($os[2] == 51));
$os = "Windows NT 4", last SWITCH if (($os[4] == 2) and ($os[1] == 4) and ($os[2] == 0));
$os = "Windows 2000", last SWITCH if (($os[4] == 2) and ($os[1] == 5) and ($os[2] == 0));
$os = "Windows XP", last SWITCH if (($os[4] == 2) and ($os[1] == 5) and ($os[2] == 1));
$os = "Windows Server 2003", last SWITCH if (($os[4] == 2) and ($os[1] == 5) and ($os[2] == 2));
$os = "Windows Vista", last SWITCH if (($os[4] == 2) and ($os[1] == 6) and ($os[2] == 0));
};
$string .= "# using $os, perl $], Tk $Tk::VERSION, and Ifeffit $iff_vers\n";
$string .= "# IFEFFIT_DIR is $ENV{IFEFFIT_DIR}\n";
} else {
$string .= "# using $^O, perl $], Tk $Tk::VERSION, and Ifeffit $iff_vers\n";
};
$string .= "# Workspace: $workspace\n\n" if $workspace;
return $string;
};
sub date_of_file {
my $self = shift;
my $month = (qw/January February March April May June July
August September October November December/)[(localtime)[4]];
my $year = 1900 + (localtime)[5];
return sprintf "%2.2u:%2.2u:%2.2u on %s %s, %s",
reverse((localtime)[0..2]), (localtime)[3], $month, $year;
# ^^^ this gives hour:min:sec
};
######################################################################
## Tk-related commands
## first arg is 1 when this is called from the Help menu, 0 otherwise
## second arg is 1 if called after reading a file, 0 otherwise
sub memory_check {
my $self = shift;
my ($top, $echocmd, $hash, $max_heap, $just_checking, $reading_file) = @_;
&$echocmd("Cannot check memory with this version of Ifeffit"), return 0 if ($max_heap == -1);
my $free = Ifeffit::get_scalar("\&heap_free");
my $frac_used = sprintf("%.2f%%", Ifeffit::get_scalar("\&heap_used"));
my $used = $max_heap - $free;
foreach my $k (keys %$hash) {
delete $$hash{$k} unless (ref($$hash{$k}) =~ /Ifeffit/);
};
my $ngr = keys %$hash;
--$ngr;
&$echocmd("You have not used any memory yet."), return 0 unless ($ngr>0);
my $per = ($ngr) ? $used / $ngr : 0;
my $more = ($ngr) ? int($free / $per) : 0;
$per = int($per/1024);
$free = int($free/1024);
$used = int($used/1024);
my $net = int($max_heap / 1024);
my $report = "\n\nNumber of groups: $ngr
Memory used per group: about $per kB
Amount of memory space used: $frac_used
Memory space free: $free kB
Total memory space: $net kB
Approximate number of groups available: $more
";
if ($just_checking) {
my $message = "Ifeffit's current memory usage:$report";
my $dialog =
$top -> Dialog(-bitmap => 'info',
-text => $message,
-title => 'Athena: memory check',
-buttons => ['OK'],
-default_button => 'OK');
my $response = $dialog->Show();
return 0;
} elsif ($more < 2) {
my $message = "Ifeffit is nearly out of memory space!!!
Athena will not read more data until you
delete some groups.\n\n$report";
my $dialog =
$top -> Dialog(-bitmap => 'error',
-text => $message,
-title => 'Athena: Out of memory space',
-buttons => ['OK'],
-default_button => 'OK');
my $response = $dialog->Show();
return -1;
} elsif (($more < 5) and $reading_file) {
my $message = "You are running out of Ifeffit memory space!!!
Reading this data group is probably ok, but you
need to delete some groups before reading
more data.\n\n$report";
my $dialog =
$top -> Dialog(-bitmap => 'warning',
-text => $message,
-title => 'Athena: memory space running low',
-buttons => ['OK'],
-default_button => 'OK');
my $response = $dialog->Show();
return 1;
} elsif (($more < 10) and (not $reading_file)) {
my $message = "You are running out of Ifeffit memory space!!!
You should probably delete some groups to
free up space before continuing with any
operation.\n\n$report";
my $dialog =
$top -> Dialog(-bitmap => 'warning',
-text => $message,
-title => 'Athena: memory space running low',
-buttons => ['OK'],
-default_button => 'OK');
my $response = $dialog->Show();
return 1;
};
return 1;
};
######################################################################
## Deal with Macintosh EOL characters
## return values: 0: not mac 1: mac and fixed -1: mac and skipped
sub fix_mac {
my $self = shift;
my ($file, $stash_dir, $skip, $top) = @_;
open F, $file or die "could not open $file as data\n";
my @snarf = <F>;
my $is_mac = (grep {/\r/} @snarf);
close F;
return 0 unless $is_mac;
if ($skip eq 'skip') {
my $message = "The file \"$file\" has Mac end-of-line characters and will be skipped.";
my $dialog =
$top -> Dialog(-bitmap => 'warning',
-text => $message,
-title => 'Athena: Mac file',
-buttons => [qw/OK/],
-default_button => 'OK');
my $response = $dialog->Show();
return -1;
} elsif ($skip eq 'ask') {
my $message = "The file \"$file\" has Mac end-of-line characters. Would you like to fix the end-of-line characters or skip this file?";
my $dialog =
$top -> Dialog(-bitmap => 'warning',
-text => $message,
-title => 'Athena: Mac file',
-buttons => [qw/Fix Skip/],
-default_button => 'Fix');
my $response = $dialog->Show();
return -1 if ($response eq 'Skip');
};
## copy file to stash directory and fixy it up using the read
## technique found on perlmonks
my ($nme, $pth, $suffix) = fileparse($file);
my $stash = File::Spec->catfile($stash_dir, $nme);
copy($file, $stash);
my $temp = File::Spec->catfile($stash_dir, "unmacify");
my $CHUNK_SIZE = 4096;
open F, $stash or die "could not open $file as data\n";
my $chunk;
my @lines_and_endings;
my $partial;
while (read F, $chunk, $CHUNK_SIZE) {
## split the chunk into a list of parts, keping the line endings
## in an array
my @parts = split /(\r\n?|\n)/, $chunk;
if (defined $partial) {
$parts[0] = $partial . $parts[0];
undef $partial;
};
## if the last part is not a line ending, then the line could
## potentially be continued in the following chunk
if ($parts[-1] !~ /^\r\n?|\n$/) {
$partial = pop @parts;
};
push @lines_and_endings, @parts;
};
push @lines_and_endings, $partial if defined $partial;
close F;
open T, ">".$temp or die "could not open $temp for writing\n";
foreach (grep {! /^\r\n?|\n$/} @lines_and_endings) {
print T $_, $/;
};
close T;
unlink $stash;
move($temp, $stash);
return $stash;
};
######################################################################
## Trapping and processing errors
sub trap {
my $self = shift;
my ($program, $version, $type, $trapfile, $error, $workspace) = @_;
my $file = $trapfile;
my $i = 2;
while (-e $trapfile) {
$file = join("", $file, '~', $i, '~');
++$i;
};
my $header = $self->project_header($workspace) . "\n\n";
my $msg = &Carp::longmess . "\n\n";
print STDERR "\nThe following message was trapped by $program:\n\n";
print STDERR $msg;
print STDERR "Please include this information along with your explanation when\nyou make a bug report.\n";
##open FILE, ">>".$file;
## open FILE, ">".$file;
## print FILE "# $program $version\n";
## print FILE $header;
## print FILE "The following message was trapped by $program on a ";
## print FILE ($type eq 'warn') ? "SIGWARN:\n\n" : "SIGDIE:\n\n";
## print FILE $msg;
## print FILE "End of trap file.\n";
## close FILE;
my $message = ($type eq 'warn') ?
"$program trapped a warning! Warning message dumped to screen." :
"$program trapped an error! Error message dumped to screen.";
&$error($message);
};
######################################################################
## Dispatching commands
## This uses a binary mode to indicate what chores should be done. So
## $mode=1 sends the command to ifeffit. $mode=3 send the command to
## ifeffit AND stores it in the ifeffit buffer. Etc...
## THIS NEEDS BETTER ABSTRACTION!!!
sub dispose {
my $self = shift;
my ($command, $mode) = @_;
##(substr($command, -1) eq "\n") or ($command .= "\n");
foreach my $thisline (split(/\n/, $command)) {
$thisline =~ s/\+ *-/-/g; # suppress "+-" in command strings math expressions
$thisline .= "\n";
((not defined $mode) or ($mode < 1)) and ($mode = 5);
($mode & 1) and do { # bit 1 is set, send to ifeffit
ifeffit($thisline);
};
($mode & 2) and do { # bit 2 is set, store in ifeffit buffer
push @::ifeffit_buffer, $thisline; # useful for bug reports
};
($mode & 4) and do { # bit 4 is set, write to ifeffit display
my $tag = ($thisline =~ /^\s*\#/) ? 'comment' : 'command';
$::notes{ifeffit} -> insert('end', $thisline, $tag);
my ($lines, $response) = (Ifeffit::get_scalar('&echo_lines')||0, "");
if ($lines) {
map {$response .= Ifeffit::get_echo()."\n"} (1 .. $lines);
if ($response =~ /check these variables:(.*)/is) {
@buffer = split(" ", $1);
};
($response) and $::notes{ifeffit} -> insert('end', $response, 'response');
};
$::notes{ifeffit} -> yviewMoveto(1);
my $length = (split(/\./, $::notes{ifeffit} -> index('end')))[0];
if ($length > 100000) {
my $trim = $length-100000;
$::notes{ifeffit} -> delete('1.0', $trim.'.0');
};
};
($mode & 8) and do { # bit 8 is set, store in macro buffer
push @::macro_buffer, $thisline;
};
($mode & 16) and do { # bit 16 is set, print to STDOUT
local $| = 1;
print STDOUT $thisline;
};
};
};
## see http://perlmonks.org/?node_id=316086
sub reload {
my ($PM) = @_ or return;
$PM =~ s!::!/!g;
$PM .= ".pm";
delete $INC{$PM};
no strict 'refs';
no warnings 'redefine';
my $warnings = \&warnings::import;
local *warnings::import = sub {
&{$warnings};
unimport warnings "redefine";
};
eval { require $PM };
};
1;
__END__
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