aboutsummaryrefslogtreecommitdiff
path: root/src/process_hkl.c
blob: 31e4b1fca1ff7b87ae3240aa292cccdf4df54459 (plain)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
702
703
704
705
706
707
708
709
710
711
712
713
714
715
716
717
718
719
720
721
722
723
724
725
726
727
728
729
730
731
732
733
734
735
736
737
738
739
740
741
742
743
744
745
746
747
748
749
750
751
752
753
754
755
756
757
758
759
760
761
762
763
764
765
766
767
768
769
770
771
772
773
774
775
776
777
778
779
780
781
782
783
784
785
786
787
788
789
790
791
792
793
794
795
796
797
798
799
800
801
802
803
804
805
806
807
808
809
810
811
812
813
814
815
816
817
818
819
820
821
822
823
824
825
826
827
828
829
830
831
832
833
834
835
836
837
838
839
840
841
842
843
844
845
846
847
848
849
850
851
852
853
854
855
856
857
858
859
860
861
862
863
864
865
866
867
868
869
870
871
872
873
874
875
876
877
878
879
880
881
882
883
884
885
886
887
888
889
890
891
892
893
894
895
896
897
898
899
900
901
902
903
904
905
906
907
908
909
910
911
912
913
914
915
916
917
918
919
920
921
922
923
924
925
926
927
928
929
930
931
932
933
934
935
936
937
938
939
940
941
942
943
944
945
946
947
948
949
950
951
952
953
954
955
956
/*
 * process_hkl.c
 *
 * Assemble and process FEL Bragg intensities
 *
 * Copyright © 2012-2021 Deutsches Elektronen-Synchrotron DESY,
 *                       a research centre of the Helmholtz Association.
 * Copyright © 2012 Lorenzo Galli
 *
 * Authors:
 *   2015      Keitaro Yamashita <k.yamashita@spring8.or.jp>
 *   2009-2020 Thomas White <taw@physics.org>
 *   2011      Andrew Martin <andrew.martin@desy.de>
 *   2012      Lorenzo Galli <lorenzo.galli@desy.de>
 *   2014      Chunhong Yoon <chun.hong.yoon@desy.de>
 *
 * This file is part of CrystFEL.
 *
 * CrystFEL is free software: you can redistribute it and/or modify
 * it under the terms of the GNU General Public License as published by
 * the Free Software Foundation, either version 3 of the License, or
 * (at your option) any later version.
 *
 * CrystFEL 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
 * GNU General Public License for more details.
 *
 * You should have received a copy of the GNU General Public License
 * along with CrystFEL.  If not, see <http://www.gnu.org/licenses/>.
 *
 */


#ifdef HAVE_CONFIG_H
#include <config.h>
#endif

#include <stdarg.h>
#include <stdlib.h>
#include <stdio.h>
#include <string.h>
#include <unistd.h>
#include <getopt.h>

#include <utils.h>
#include <reflist-utils.h>
#include <symmetry.h>
#include <stream.h>
#include <reflist.h>
#include <image.h>
#include <crystal.h>
#include <thread-pool.h>
#include <geometry.h>
#include <cell-utils.h>

#include "version.h"


static void show_help(const char *s)
{
	printf("Syntax: %s [options]\n\n", s);
	printf(
"Assemble and process FEL Bragg intensities.\n"
"\n"
"  -h, --help                Display this help message.\n"
"      --version             Print CrystFEL version number and exit.\n"
"  -i, --input=<filename>    Specify input filename (\"-\" for stdin).\n"
"  -o, --output=<filename>   Specify output filename for merged intensities\n"
"                             Default: processed.hkl).\n"
"      --stat=<filename>     Specify output filename for merging statistics.\n"
"  -y, --symmetry=<sym>      Merge according to point group <sym>.\n"
"\n"
"      --start-after=<n>     Skip <n> crystals at the start of the stream.\n"
"      --stop-after=<n>      Stop after merging <n> crystals.\n"
"  -g, --histogram=<h,k,l>   Calculate the histogram of measurements for this\n"
"                             reflection.\n"
"  -z, --hist-parameters     Set the range for the histogram and the number of\n"
"          =<min,max,nbins>   bins. \n"
"\n"
"      --scale               Scale each pattern for best fit with the current\n"
"                             model.\n"
"      --even-only           Merge even numbered crystals only\n"
"      --odd-only            Merge odd numbered crystals only\n"
"      --no-polarisation      Disable polarisation correction.\n"
"      --polarisation=<p>     Specify type of polarisation correction.\n"
"      --min-measurements=<n> Require at least <n> measurements before a\n"
"                             reflection appears in the output.  Default: 2\n"
"      --min-snr=<n>         Require individual intensity measurements to\n"
"                             have I > n * sigma(I).  Default: -infinity.\n"
"      --min-cc=<n>          Reject frames with CC less than n. Default: infinity.\n"
"      --max-adu=<n>         Maximum peak value.  Default: infinity.\n"
"      --min-res=<n>         Merge only crystals which diffract above <n> A.\n"
"      --push-res=<n>        Integrate higher than apparent resolution cutoff.\n"
);
}


static void plot_histogram(double *vals, int n, float hist_min, float hist_max,
                           int nbins)
{
	int i;
	double max = -INFINITY;
	double min = +INFINITY;
	double step;
	int histo[nbins];
	FILE *fh;

	fh = fopen("histogram.dat", "w");
	if ( fh == NULL ) {
		ERROR("Couldn't open 'histogram.dat'\n");
		return;
	}

	if ( hist_min == hist_max ) {
		for ( i=0; i<n; i++ ) {
			if ( vals[i] > max ) max = vals[i];
			if ( vals[i] < min ) min = vals[i];
		}
	} else {
		min = hist_min;
		max = hist_max;
	}
	STATUS("min max nbins: %f %f %i\n", min, max, nbins);
	min--;  max++;

	for ( i=0; i<nbins; i++ ) {
		histo[i] = 0;
	}

	step = (max-min)/nbins;

	for ( i=0; i<n; i++ ) {
		if ( (vals[i] > min) && (vals[i] < max) ) {
			int bin = (vals[i]-min)/step;
			histo[bin]++;
		}
	}

	for ( i=0; i<nbins; i++ ) {
		fprintf(fh, "%f %i\n", min+step*i, histo[i]);
	}

	fclose(fh);
}


static double scale_intensities(RefList *reference, RefList *new,
                              const SymOpList *sym)
{
	double s;
	double top = 0.0;
	double bot = 0.0;
	Reflection *refl;
	RefListIterator *iter;

	for ( refl = first_refl(new, &iter);
	      refl != NULL;
	      refl = next_refl(refl, iter) )
	{

		double i1, i2;
		signed int hu, ku, lu;
		signed int h, k, l;
		Reflection *reference_version;

		get_indices(refl, &h, &k, &l);
		get_asymm(sym, h, k, l, &hu, &ku, &lu);

		reference_version = find_refl(reference, hu, ku, lu);
		if ( reference_version == NULL ) continue;

		i1 = get_intensity(reference_version);
		i2 = get_intensity(refl);

		/* Calculate LSQ estimate of scaling factor */
		top += i1 * i2;
		bot += i2 * i2;

	}

	s = top / bot;

	return s;
}


static double cc_intensities(RefList *reference, RefList *new,
                             const SymOpList *sym)
{
	/* "x" is "reference" */
	float s_xy = 0.0;
	float s_x = 0.0;
	float s_y = 0.0;
	float s_x2 = 0.0;
	float s_y2 = 0.0;
	int n = 0;
	float t1, t2;

	Reflection *refl;
	RefListIterator *iter;

	for ( refl = first_refl(new, &iter);
	      refl != NULL;
	      refl = next_refl(refl, iter) )
	{

		double i1, i2;
		signed int hu, ku, lu;
		signed int h, k, l;
		Reflection *reference_version;

		get_indices(refl, &h, &k, &l);
		get_asymm(sym, h, k, l, &hu, &ku, &lu);

		reference_version = find_refl(reference, hu, ku, lu);
		if ( reference_version == NULL ) continue;

		i1 = get_intensity(reference_version);
		i2 = get_intensity(refl);


		s_xy += i1 * i2;
		s_x += i1;
		s_y += i2;
		s_x2 += i1 * i1;
		s_y2 += i2 * i2;
		n++;

	}

	t1 = s_x2 - s_x*s_x / n;
	t2 = s_y2 - s_y*s_y / n;

	if ( (t1 <= 0.0) || (t2 <= 0.0) ) return 0.0;

	return (s_xy - s_x*s_y/n) / sqrt(t1*t2);
}


static double *check_hist_size(int n, double *hist_vals)
{
	int ns;
	double *tryMe;

	if ( n % 1000 ) return hist_vals;

	ns = n / 1000;
	ns = (ns+1)*1000;

	tryMe = realloc(hist_vals, ns*sizeof(double));
	if ( tryMe == NULL ) {
		ERROR("Failed to allocate space for histogram.\n");
	}
	return tryMe;
}


static void apply_kpred(double k, RefList *list)
{
	Reflection *refl;
	RefListIterator *iter;

	for ( refl = first_refl(list, &iter);
	      refl != NULL;
	      refl = next_refl(refl, iter) )
	{
		set_kpred(refl, k);
	}
}


static int merge_crystal(RefList *model, struct image *image, Crystal *cr,
                         RefList *new_refl, RefList *reference, const SymOpList *sym,
                         double **hist_vals, signed int hist_h,
                         signed int hist_k, signed int hist_l, int *hist_n,
                         struct polarisation p, double min_snr, double max_adu,
                         double push_res, double min_cc, int do_scale,
                         FILE *stat)
{
	Reflection *refl;
	RefListIterator *iter;
	double scale;

	/* First, correct for polarisation */
	apply_kpred(1.0/image->lambda, new_refl);
	polarisation_correction(new_refl, crystal_get_cell(cr), p);

	if ( reference != NULL ) {
		double cc;
		if ( do_scale ) {
			scale = scale_intensities(reference, new_refl, sym);
		} else {
			scale = 1.0;
		}
		cc = cc_intensities(reference, new_refl, sym);
		if ( cc < min_cc ) return 1;
		if ( isnan(scale) ) return 1;
		if ( scale <= 0.0 ) return 1;
		if ( stat != NULL ) {
			fprintf(stat, "%s %s %f %f\n", image->filename,
			        image->ev, scale, cc);
		}

	} else {
		scale = 1.0;
	}

	for ( refl = first_refl(new_refl, &iter);
	      refl != NULL;
	      refl = next_refl(refl, iter) )
	{
		double refl_intensity, refl_sigma, refl_pk;
		signed int h, k, l;
		int model_redundancy;
		Reflection *model_version;
		double w;
		double temp, delta, R, mean, M2, sumweight;
		double res, max_res;

		refl_intensity = scale * get_intensity(refl);
		refl_sigma = scale * get_esd_intensity(refl);
		refl_pk = get_peak(refl);
		w = 1.0;//pow(refl_sigma, -2.0);

		if ( (min_snr > -INFINITY) && isnan(refl_sigma) ) continue;
		if ( refl_intensity < min_snr * refl_sigma ) continue;

		if ( refl_pk > max_adu ) continue;

		get_indices(refl, &h, &k, &l);

		max_res = push_res + crystal_get_resolution_limit(cr);
		res = 2.0*resolution(crystal_get_cell(cr), h, k, l);
		if ( res > max_res ) continue;

		/* Put into the asymmetric unit for the target group */
		get_asymm(sym, h, k, l, &h, &k, &l);

		model_version = find_refl(model, h, k, l);
		if ( model_version == NULL ) {
			model_version = add_refl(model, h, k, l);
		}

		mean = get_intensity(model_version);
		sumweight = get_temp1(model_version);
		M2 = get_temp2(model_version);

		temp = w + sumweight;
		delta = refl_intensity - mean;
		R = delta * w / temp;
		set_intensity(model_version, mean + R);
		set_temp2(model_version, M2 + sumweight * delta * R);
		set_temp1(model_version, temp);

		model_redundancy = get_redundancy(model_version);
		set_redundancy(model_version, ++model_redundancy);

		if ( *hist_vals != NULL ) {

			if ( (h==hist_h) && (k==hist_k) && (l==hist_l) ) {

				*hist_vals = check_hist_size(*hist_n,
							     *hist_vals);

				/* Check again because realloc might have
				 * failed */
				if ( *hist_vals != NULL ) {
					(*hist_vals)[*hist_n] = refl_intensity;
					*hist_n += 1;
				}

			}

		}

	}

	return 0;
}


static void display_progress(int n_images, int n_crystals, int n_crystals_used)
{
	if ( !isatty(STDERR_FILENO) ) return;
	if ( tcgetpgrp(STDERR_FILENO) != getpgrp() ) return;

	pthread_mutex_lock(&stderr_lock);
	fprintf(stderr, "\r%i images processed, %i crystals, %i crystals used.",
	        n_images, n_crystals, n_crystals_used);
	pthread_mutex_unlock(&stderr_lock);

	fflush(stdout);
}


static int merge_stream(Stream *st,
                        RefList *model, RefList *reference,
                        const SymOpList *sym,
                        double **hist_vals, signed int hist_h,
                        signed int hist_k, signed int hist_l,
                        int *hist_i, struct polarisation p,
                        int min_measurements,
                        double min_snr, double max_adu,
                        int start_after, int stop_after, double min_res,
                        double push_res, double min_cc, int do_scale,
                        int flag_even_odd, char *stat_output,
                        int *pn_images, int *pn_crystals,
                        int *pn_crystals_used, int *pn_crystals_seen,
                        FILE *stat)
{
	int n_images = *pn_images;
	int n_crystals = *pn_crystals;
	int n_crystals_used = *pn_crystals_used;
	int n_crystals_seen = *pn_crystals_seen;

	do {

		struct image *image;
		int i;

		/* Get data from next chunk */
		image = stream_read_chunk(st,
		                          STREAM_REFLECTIONS);
		if ( image == NULL ) break;

		n_images++;

		for ( i=0; i<image->n_crystals; i++ ) {

			Crystal *cr = image->crystals[i].cr;
			RefList *refls = image->crystals[i].refls;

			n_crystals_seen++;
			if ( (n_crystals_seen > start_after)
			  && (crystal_get_resolution_limit(cr) >= min_res)
			  && (flag_even_odd == 2 || n_crystals_seen%2 == flag_even_odd) )
			{
				int r;
				n_crystals++;
				r = merge_crystal(model, image, cr, refls,
				                  reference, sym, hist_vals,
						  hist_h, hist_k, hist_l,
				                  hist_i, p,
						  min_snr, max_adu, push_res,
						  min_cc, do_scale, stat);
				if ( r == 0 ) n_crystals_used++;
			}

			if ( n_crystals_used == stop_after ) break;

		}

		image_free(image);

		display_progress(n_images, n_crystals_seen, n_crystals_used);

		if ( (stop_after>0) && (n_crystals_used == stop_after) ) break;

	} while ( 1 );

	*pn_images = n_images;
	*pn_crystals = n_crystals;
	*pn_crystals_seen = n_crystals_seen;
	*pn_crystals_used = n_crystals_used;
	return 0;
}


struct stream_list
{
	int n;
	int max_n;
	const char **filenames;
	Stream **streams;
};


static int merge_all(struct stream_list *streams,
                     RefList *model, RefList *reference,
                     const SymOpList *sym,
                     double **hist_vals, signed int hist_h,
                     signed int hist_k, signed int hist_l,
                     int *hist_i, struct polarisation p,
                     int min_measurements,
                     double min_snr, double max_adu,
                     int start_after, int stop_after, double min_res,
                     double push_res, double min_cc, int do_scale,
                     int flag_even_odd, char *stat_output)
{
	Reflection *refl;
	RefListIterator *iter;
	int i;
	int n_images = 0;
	int n_crystals = 0;
	int n_crystals_used = 0;
	int n_crystals_seen = 0;
	FILE *stat = NULL;

	if ( stat_output != NULL ) {
		stat = fopen(stat_output, "w");
		if ( stat == NULL ) {
			ERROR("Failed to open statistics output file %s\n",
			      stat_output);
		}
	}

	for ( i=0; i<streams->n; i++ ) {
		if ( merge_stream(streams->streams[i],
		                  model, reference, sym,
		                  hist_vals, hist_h, hist_k, hist_l, hist_i,
		                  p, min_measurements, min_snr, max_adu,
		                  start_after, stop_after, min_res,
		                  push_res, min_cc, do_scale,
		                  flag_even_odd, stat_output,
		                  &n_images, &n_crystals, &n_crystals_used,
		                  &n_crystals_seen, stat) ) return 1;
	}


	for ( refl = first_refl(model, &iter);
	      refl != NULL;
	      refl = next_refl(refl, iter) )
	{
		double var;
		int red;

		red = get_redundancy(refl);
		if ( red < min_measurements ) {
			set_redundancy(refl, 0);
			continue;
		}

		var = get_temp2(refl) / get_temp1(refl);
		set_esd_intensity(refl, sqrt(var)/sqrt(red));
	}

	if ( stat != NULL ) {
		fclose(stat);
	}

	return 0;
}


static int add_stream(const char *filename, struct stream_list *list)
{
	if ( list->n == list->max_n ) {
		const char **new_filenames = realloc(list->filenames,
		                                     (list->n+16)*sizeof(const char *));
		Stream **new_streams = realloc(list->streams,
		                                     (list->n+16)*sizeof(Stream *));
		if ( (new_filenames == NULL) || (new_streams == NULL) ) return 1;
		list->max_n += 16;
		list->filenames = new_filenames;
		list->streams = new_streams;
	}

	list->filenames[list->n] = filename;
	list->streams[list->n] = NULL;
	list->n++;
	return 0;
}


static int rewind_all_streams(struct stream_list *stream_list)
{
	int i;

	for ( i=0; i<stream_list->n; i++ ) {
		if ( stream_rewind(stream_list->streams[i]) ) {
			return 1;
		}
	}
	return 0;
}


int main(int argc, char *argv[])
{
	int c;
	int i;
	char *output = NULL;
	char *stat_output = NULL;
	RefList *model;
	int config_scale = 0;
	int config_evenonly = 0;
	int config_oddonly = 0;
	int flag_even_odd = 2;
	char *sym_str = NULL;
	SymOpList *sym;
	char *histo = NULL;
	signed int hist_h, hist_k, hist_l;
	signed int hist_nbins=50;
	float hist_min=0.0, hist_max=0.0;
	double *hist_vals = NULL;
	int hist_i;
	int space_for_hist = 0;
	char *histo_params = NULL;
	struct polarisation polarisation = {.fraction = 1.0,
	                                    .angle = 0.0,
	                                    .disable = 0};
	char *rval;
	int min_measurements = 2;
	int merge_r;
	int start_after = 0;
	int stop_after = 0;
	double min_snr = -INFINITY;
	double max_adu = +INFINITY;
	double min_res = 0.0;
	double push_res = +INFINITY;
	double min_cc = -INFINITY;
	int twopass = 0;
	char *audit_info;
	struct stream_list stream_list = {.n = 0,
	                                  .max_n = 0,
	                                  .filenames = NULL,
	                                  .streams = NULL};

	/* Long options */
	const struct option longopts[] = {
		{"help",               0, NULL,               'h'},
		{"input",              1, NULL,               'i'},
		{"output",             1, NULL,               'o'},
		{"start-after",        1, NULL,               's'},
		{"stop-after",         1, NULL,               'f'},
		{"scale",              0, &config_scale,       1},
		{"even-only",          0, &config_evenonly,    1},
		{"odd-only",           0, &config_oddonly,     1},
		{"symmetry",           1, NULL,               'y'},
		{"histogram",          1, NULL,               'g'},
		{"hist-parameters",    1, NULL,               'z'},
		{"min-measurements",   1, NULL,                2},
		{"min-snr",            1, NULL,                3},
		{"max-adu",            1, NULL,                4},
		{"min-res",            1, NULL,                5},
		{"push-res",           1, NULL,                6},
		{"res-push",           1, NULL,                6}, /* compat */
		{"version",            0, NULL,                7},
		{"min-cc",             1, NULL,                8},
		{"stat",               1, NULL,                9},
		{"polarisation",       1, NULL,               10},
		{"polarization",       1, NULL,               10}, /* compat */
		{"no-polarisation",    0, NULL,               11},
		{"no-polarization",    0, NULL,               11}, /* compat */
		{0, 0, NULL, 0}
	};

	/* Short options */
	while ((c = getopt_long(argc, argv, "hi:e:o:y:g:s:f:z:",
	                        longopts, NULL)) != -1) {

		switch (c) {

			case 'h' :
			show_help(argv[0]);
			return 0;

			case 'i' :
			add_stream(optarg, &stream_list);
			break;

			case 'o' :
			output = strdup(optarg);
			break;

			case 's' :
			errno = 0;
			start_after = strtod(optarg, &rval);
			if ( *rval != '\0' ) {
				ERROR("Invalid value for --start-after (%s)\n",
				      optarg);
				return 1;
			}
			break;

			case 'f' :
			errno = 0;
			stop_after = strtod(optarg, &rval);
			if ( *rval != '\0' ) {
				ERROR("Invalid value for --stop-after (%s)\n",
				      optarg);
				return 1;
			}
			break;

			case 'y' :
			sym_str = strdup(optarg);
			break;

			case 'g' :
			histo = strdup(optarg);
			break;

			case 'z' :
			histo_params = strdup(optarg);
			break;

			case 2 :
			errno = 0;
			min_measurements = strtol(optarg, &rval, 10);
			if ( *rval != '\0' ) {
				ERROR("Invalid value for --min-measurements.\n");
				return 1;
			}
			break;

			case 3 :
			errno = 0;
			min_snr = strtod(optarg, &rval);
			if ( *rval != '\0' ) {
				ERROR("Invalid value for --min-snr.\n");
				return 1;
			}
			ERROR("WARNING: You have used --min-snr.\n");
			ERROR("WARNING: Please read the manual carefully to "
			      "learn about possible detrimental effects of this"
			      " option.\n");
			break;

			case 4 :
			errno = 0;
			max_adu = strtod(optarg, &rval);
			if ( *rval != '\0' ) {
				ERROR("Invalid value for --max-adu.\n");
				return 1;
			}
			break;

			case 5 :
			errno = 0;
			min_res = strtod(optarg, &rval);
			if ( *rval != '\0' ) {
				ERROR("Invalid value for --min-res.\n");
				return 1;
			}
			min_res = 1e10/min_res;
			break;

			case 6 :
			errno = 0;
			push_res = strtod(optarg, &rval);
			if ( *rval != '\0' ) {
				ERROR("Invalid value for --push-res.\n");
				return 1;
			}
			push_res = push_res*1e9;
			break;

			case 7 :
			printf("CrystFEL: %s\n",
			       crystfel_version_string());
			printf("%s\n",
			       crystfel_licence_string());
			return 0;

			case '?' :
			break;

			case 8 :
			errno = 0;
			min_cc = strtod(optarg, &rval);
			if ( *rval != '\0' ) {
				ERROR("Invalid value for --min-cc.\n");
				return 1;
			}
			twopass = 1;
			break;

			case 9 :
			stat_output = strdup(optarg);
			twopass = 1;
			break;

			case 10 :
			polarisation = parse_polarisation(optarg);
			break;

			case 11 :
			polarisation = parse_polarisation("none");
			break;

			case 0 :
			break;

			default :
			ERROR("Unhandled option '%c'\n", c);
			break;

		}

	}

	while ( optind < argc ) {
		add_stream(argv[optind++], &stream_list);
	}

	if ( stream_list.n == 0 ) {
		ERROR("Please give at least one input stream filename.\n");
		return 1;
	}

	if ( output == NULL ) {
		output = strdup("processed.hkl");
	}

	if ( sym_str == NULL ) sym_str = strdup("1");
	pointgroup_warning(sym_str);
	sym = get_pointgroup(sym_str);
	free(sym_str);

	/* Open all the data streams */
	for ( i=0; i<stream_list.n; i++ ) {
		stream_list.streams[i] = stream_open_for_read(stream_list.filenames[i]);
		if ( stream_list.streams[i] == NULL ) {
			ERROR("Failed to open stream.\n");
			return 1;
		}
	}

	model = reflist_new();

	if ( histo != NULL ) {

		int r;

		r = sscanf(histo, "%i,%i,%i", &hist_h, &hist_k, &hist_l);
		if ( r != 3 ) {
			ERROR("Invalid indices for '--histogram'\n");
			return 1;
		}
		free(histo);

		/* Allocate enough space that hist_vals isn't NULL.
		 * check_hist_size will realloc it straight away */
		hist_vals = malloc(1*sizeof(double));
		STATUS("Histogramming %i %i %i -> ", hist_h, hist_k, hist_l);

		/* Put into the asymmetric cell for the target group */
		get_asymm(sym, hist_h, hist_k, hist_l,
		          &hist_h, &hist_k, &hist_l);
		STATUS("%i %i %i\n", hist_h, hist_k, hist_l);

	}

	if ( histo_params != NULL ) {

		int rr;

		rr = sscanf(histo_params, "%f,%f,%i", &hist_min, &hist_max,
		                                      &hist_nbins);
		if ( rr != 3 ) {
			ERROR("Invalid parameters for '--hist-parameters'\n");
			return 1;
		}
		free(histo_params);
		if ( hist_max <= hist_min ) {
			ERROR("Invalid range for '--hist-parameters'. "
			      "Make sure that 'max' is greater than 'min'.\n");
			return 1;
		}

	}

	if ( config_evenonly && config_oddonly ) {
		ERROR("Don't specify both --even-only and --odd-only\n");
		return 1;
	}

	/* 0: even-only, 1: odd-only, 2: use all */
	flag_even_odd = config_evenonly ? 0 : config_oddonly ? 1 : 2;

	/* Need to do a second pass if we are scaling */
	if ( config_scale ) twopass = 1;

	hist_i = 0;
	merge_r = merge_all(&stream_list, model, NULL, sym,
	                    &hist_vals, hist_h, hist_k, hist_l,
	                    &hist_i, polarisation, min_measurements, min_snr,
	                    max_adu, start_after, stop_after, min_res, push_res,
	                    min_cc, config_scale, flag_even_odd, stat_output);
	fprintf(stderr, "\n");
	if ( merge_r ) {
		ERROR("Error while reading stream.\n");
		return 1;
	}

	if ( twopass ) {

		if ( rewind_all_streams(&stream_list) ) {

			ERROR("Couldn't rewind stream - scaling cannot be "
			      "performed.\n");

		} else {

			int r;
			RefList *reference;

			STATUS("Second pass for scaling and/or CCs...\n");

			reference = model;
			model = reflist_new();

			if ( hist_vals != NULL ) {
				free(hist_vals);
				hist_vals = malloc(1*sizeof(double));
				hist_i = 0;
			}

			r = merge_all(&stream_list, model, reference, sym,
			              &hist_vals, hist_h, hist_k, hist_l, &hist_i,
				      polarisation, min_measurements, min_snr,
				      max_adu, start_after, stop_after, min_res,
				      push_res, min_cc, config_scale,
				      flag_even_odd, stat_output);
			fprintf(stderr, "\n");
			if ( r ) {
				ERROR("Error while reading stream.\n");
				return 1;
			}

			reflist_free(reference);

		}

	}

	if ( space_for_hist && (hist_i >= space_for_hist) ) {
		ERROR("Histogram array was too small!\n");
	}

	if ( hist_vals != NULL ) {
		STATUS("%i %i %i was seen %i times.\n", hist_h, hist_k, hist_l,
		                                        hist_i);
		plot_histogram(hist_vals, hist_i, hist_min, hist_max,
		               hist_nbins);
	}

	audit_info = stream_audit_info(stream_list.streams[0]);
	for ( i=0; i<stream_list.n; i++ ) {
		stream_close(stream_list.streams[i]);
	}

	reflist_add_command_and_version(model, argc, argv);
	reflist_add_notes(model, "Audit information from stream:");
	reflist_add_notes(model, audit_info);
	write_reflist_2(output, model, sym);

	free_symoplist(sym);
	reflist_free(model);
	free(output);
	free(stat_output);

	return 0;
}