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#!/usr/bin/perl -w
use strict;
use Fcntl;
use POSIX;
use IO::Handle;
open(FH, $ARGV[0]);
open(GP, "| gnuplot");
autoflush GP 1;
print(GP "set term postscript enhanced font \"Helvetica,20\"\n");
print(GP "set output \"unitcell.ps\"\n");
print(GP "unset key\n");
print(GP "set xtics nomirror out rotate by 0\n");
print(GP "unset xdata\n");
print(GP "set format x \"% g\"\n");
print(GP "set ylabel \"Frequency\"\n");
print(GP "unset key\n");
print(GP "set border lw 2\n");
print(GP "set xtics nomirror out rotate by -60\n");
print(GP "set grid\n");
my $a;
my $b;
my $c;
my $al;
my $be;
my $ga;
print(GP "set xlabel \"Axis length / nm\"\n");
print(GP "set title \"a\"\n");
$a = &find_max(*FH, "^Cell\ parameters\ ([0-9\.]+)\ [0-9\.]+\ [0-9\.]+", "[0:60]");
print(GP "set title \"b\"\n");
$b = &find_max(*FH, "^Cell\ parameters\ [0-9\.]+\ ([0-9\.]+)\ [0-9\.]+", "[0:60]");
print(GP "set title \"c\"\n");
$c = &find_max(*FH, "^Cell\ parameters\ [0-9\.]+\ [0-9\.]+\ ([0-9\.]+)", "[0:60]");
print(GP "set xlabel \"Angle / deg\"\n");
print(GP "set title \"alpha\"\n");
$al = &find_max(*FH, "([0-9\.]+)\ [0-9\.]+\ [0-9\.]+ deg\$", "[0:180]");
print(GP "set title \"beta\"\n");
$be = &find_max(*FH, "[0-9\.]+\ ([0-9\.]+)\ [0-9\.]+ deg\$", "[0:180]");
print(GP "set title \"gamma\"\n");
$ga = &find_max(*FH, "[0-9\.]+\ [0-9\.]+\ ([0-9\.]+) deg\$", "[0:180]");
close(FH);
close(GP);
printf("Axis lengths: %5.2f %5.2f %5.2f nm\n", $a, $b, $c);
printf("Angles: %5.2f %5.2f %5.2f deg\n", $al, $be, $ga);
exit(0);
sub find_max()
{
my $fh = shift;
my $exp = shift;
my $lims = shift;
my $line;
my $hsteps = 1000;
my @hist;
my $hmin;
my $hmax;
my $first = 1;
seek $fh, 0, SEEK_SET or die("Couldn't rewind input");
while ( $line = <$fh> ) {
chomp $line;
if ( $line =~ /$exp/ ) {
my $val = $1;
if ( $first ) {
$hmin = $val;
$hmax = $val;
$first = 0;
}
if ( $val > $hmax ) { $hmax = $val; }
if ( $val < $hmin ) { $hmin = $val; }
}
}
my $hrange = $hmax - $hmin;
my $hstep = ($hmax - $hmin)/$hsteps;
for ( my $i=0; $i<$hsteps; $i++ ) {
$hist[$i] = 0;
}
seek $fh, 0, SEEK_SET or die("Couldn't rewind input");
while ( $line = <$fh> ) {
chomp $line;
if ( $line =~ /$exp/ ) {
my $val;
my $bin;
$val = $1;
$bin = floor(($val-$hmin)/$hstep);
$hist[$bin]++;
}
}
open(OFH, "> histogram.minated");
for ( my $i=0; $i<$hsteps; $i++ ) {
printf(OFH "%f %f\n", $hmin+$hstep*$i+($hstep/2), $hist[$i]);
}
close(OFH);
print(GP "plot ".$lims." [] \"histogram.minated\" u 1:2 w histeps lw 5 lc 3\n");
my $max = 0;
my $mval = 0;
for ( my $bin=0; $bin<$hsteps; $bin++ ) {
if ( $hist[$bin] > $mval ) {
$mval = $hist[$bin];
$max = $bin;
}
}
sleep(1);
unlink("histogram.minated");
$hmin + $hstep*$max;
}
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