diff options
Diffstat (limited to 'scripts')
-rwxr-xr-x | scripts/frequency | 165 |
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; |