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-rwxr-xr-xscripts/frequency165
1 files changed, 17 insertions, 148 deletions
diff --git a/scripts/frequency b/scripts/frequency
index 26e29bb4..d6caf72c 100755
--- a/scripts/frequency
+++ b/scripts/frequency
@@ -2,168 +2,37 @@
use strict;
-my $bins = 200;
my $nplots = 32;
+my $sym = "6/mmm";
-open(FH, $ARGV[0]);
+my $stream = $ARGV[0];
-my $line;
-my %counts;
-
-# --- Step 1: Count reflections and find the most popular ones
-
-while ( $line = <FH> ) {
-
- my $h;
- my $k;
- my $l;
-
- chomp($line);
-
- if ( $line =~ /^\s+(\d+)\s+(\d+)\s+(\d+)/ ) {
-
- my $key;
-
- $h = $1;
- $k = $2;
- $l = $3;
-
- $key = $h.",".$k.",".$l;
- $counts{$key}++;
-
- }
-
-}
-
-my $ref;
-my $i;
-$i = 0;
-foreach $ref ( sort {-($counts{$a} <=> $counts{$b})} keys %counts )
-{
- $i++;
- if ( $i > $nplots ) {
- delete($counts{$ref});
- } else {
- printf("%s %i\n", $ref, $counts{$ref});
- }
-}
-
-
-# --- Step 2: Work out histogram bins for each reflection
-
-seek(FH, 0, 0);
-
-my %mins;
-my %maxs;
+#system("~/crystfel/src/process_hkl -i ".$stream." -o test.hkl -y ".$sym);
+open(FH, "test.hkl");
+my $max = 0;
+my $h;
+my $k;
+my $l;
+my $line;
while ( $line = <FH> ) {
- my $key;
- my $intensity;
-
- chomp($line);
-
- if ( $line =~ /^\s+(\d+)\s+(\d+)\s+(\d+)\s+([\d\.]+)/ ) {
-
- my $h;
- my $k;
- my $l;
+ chomp $line;
- $h = $1;
- $k = $2;
- $l = $3;
- $intensity = $4;
-
- $key = $h.",".$k.",".$l;
-
- next unless exists($counts{$key});
-
- unless ( exists($mins{$key}) ) {
- $mins{$key} = $intensity;
- }
- unless ( exists($maxs{$key}) ) {
- $maxs{$key} = $intensity;
- }
- if ( $intensity < $mins{$key} ) {
- $mins{$key} = $intensity;
- }
- if ( $intensity > $maxs{$key} ) {
- $maxs{$key} = $intensity;
- }
-
- }
-
-}
-
-# --- Step 3: Bin the counts and plot
-
-open(GP, "| gnuplot");
-printf(GP "set term postscript enhanced font \"Helvetica,20\"\n");
-printf(GP "set output \"histo.ps\"\n");
-printf(GP "set xtics nomirror out rotate by -60\n");
-#printf(GP "set logscale x\n");
-foreach $ref ( sort {-($counts{$a} <=> $counts{$b})} keys %counts )
-{
- my $max = $maxs{$ref};
- my $min = $mins{$ref};
- my $binsize = ($max+1-$min)/$bins;
- my @hist;
-
- printf("%s %f -> %f\n", $ref, $mins{$ref}, $maxs{$ref});
-
- for ( $i=0; $i<$bins; $i++ ) {
- $hist[$i] = 0;
- }
-
- seek(FH, 0, 0);
- while ( $line = <FH> ) {
-
- my $bin;
- my $h;
- my $k;
- my $l;
- my $intensity;
-
- chomp($line);
-
- if ( $line =~ /^\s+(\d+)\s+(\d+)\s+(\d+)\s+([\d\.]+)/ ) {
-
- my $key;
+ if ( $line =~ /\s+(\d+)$/ ) {
+ my $n = $1;
+ if ( $n > $max ) {
+ $line =~ /^\s+(\d+)\s+(\d+)\s+(\d+)\s+/;
$h = $1;
$k = $2;
$l = $3;
- $intensity = $4;
-
- $key = $h.",".$k.",".$l;
-
- next unless ( $ref eq $key );
-
- $bin = int(($intensity-$min)/$binsize);
- $hist[$bin]++;
-
+ $max = $n;
}
}
-
- open(OFH, "> ".$ref.".dat");
- for ( $i=0; $i<$bins; $i++ ) {
- printf(OFH "%f\t%i\n", $min+(($i+0.5)*$binsize), $hist[$i]);
- }
- close(OFH);
-
- my $nref = $ref;
- $nref =~ s/\,/\ /g;
- my $title = "t \"".$nref." reflection\"";
- printf(GP "plot [] [0:20]\"".$ref.".dat\" u 1:2 w histeps ".$title."\n");
-
}
-close(FH);
-close(GP);
+printf("%i %i %i = %i\n", $h, $k, $l, $max);
-foreach $ref ( sort {-($counts{$a} <=> $counts{$b})} keys %counts ) {
- unlink($ref.".dat");
-}
-system("ps2pdf histo.ps");
-unlink("histo.ps");
+exit 0;