Move 'characterisation' stuff to a new program, check_hkl

4 files changed, 410 insertions, 65 deletions

diff --git a/src/Makefile.am b/src/Makefile.am
index dc048526..dbbdc9a2 100644
--- a/src/Makefile.am
+++ b/src/Makefile.am
@@ -1,6 +1,6 @@
 bin_PROGRAMS = pattern_sim process_hkl get_hkl indexamajig compare_hkl \
                powder_plot render_hkl calibrate_detector facetron cubeit \
-               reintegrate estimate_background
+               reintegrate estimate_background check_hkl
 
 if HAVE_GTK
 bin_PROGRAMS += hdfsee
@@ -46,6 +46,10 @@ compare_hkl_SOURCES = compare_hkl.c sfac.c cell.c utils.c reflections.c \
                       statistics.c symmetry.c
 compare_hkl_LDADD = @LIBS@
 
+check_hkl_SOURCES = check_hkl.c sfac.c cell.c utils.c reflections.c \
+                    statistics.c symmetry.c
+check_hkl_LDADD = @LIBS@
+
 powder_plot_SOURCES = powder_plot.c cell.c utils.c image.c hdf5-file.c \
                       detector.c
 powder_plot_LDADD = @LIBS@
diff --git a/src/Makefile.in b/src/Makefile.in
index 5805bef2..00f9af02 100644
--- a/src/Makefile.in
+++ b/src/Makefile.in
@@ -37,7 +37,7 @@ bin_PROGRAMS = pattern_sim$(EXEEXT) process_hkl$(EXEEXT) \
 	powder_plot$(EXEEXT) render_hkl$(EXEEXT) \
 	calibrate_detector$(EXEEXT) facetron$(EXEEXT) cubeit$(EXEEXT) \
 	reintegrate$(EXEEXT) estimate_background$(EXEEXT) \
-	$(am__EXEEXT_1)
+	check_hkl$(EXEEXT) $(am__EXEEXT_1)
 @HAVE_GTK_TRUE@am__append_1 = hdfsee
 @HAVE_OPENCL_TRUE@am__append_2 = diffraction-gpu.c cl-utils.c
 @HAVE_OPENCL_TRUE@am__append_3 = diffraction-gpu.c cl-utils.c
@@ -60,6 +60,11 @@ am_calibrate_detector_OBJECTS = calibrate_detector.$(OBJEXT) \
 	cell.$(OBJEXT) thread-pool.$(OBJEXT)
 calibrate_detector_OBJECTS = $(am_calibrate_detector_OBJECTS)
 calibrate_detector_DEPENDENCIES =
+am_check_hkl_OBJECTS = check_hkl.$(OBJEXT) sfac.$(OBJEXT) \
+	cell.$(OBJEXT) utils.$(OBJEXT) reflections.$(OBJEXT) \
+	statistics.$(OBJEXT) symmetry.$(OBJEXT)
+check_hkl_OBJECTS = $(am_check_hkl_OBJECTS)
+check_hkl_DEPENDENCIES =
 am_compare_hkl_OBJECTS = compare_hkl.$(OBJEXT) sfac.$(OBJEXT) \
 	cell.$(OBJEXT) utils.$(OBJEXT) reflections.$(OBJEXT) \
 	statistics.$(OBJEXT) symmetry.$(OBJEXT)
@@ -165,16 +170,18 @@ am__v_CCLD_0 = @echo "  CCLD  " $@;
 AM_V_GEN = $(am__v_GEN_$(V))
 am__v_GEN_ = $(am__v_GEN_$(AM_DEFAULT_VERBOSITY))
 am__v_GEN_0 = @echo "  GEN   " $@;
-SOURCES = $(calibrate_detector_SOURCES) $(compare_hkl_SOURCES) \
-	$(cubeit_SOURCES) $(estimate_background_SOURCES) \
-	$(facetron_SOURCES) $(get_hkl_SOURCES) $(hdfsee_SOURCES) \
-	$(indexamajig_SOURCES) $(pattern_sim_SOURCES) \
-	$(powder_plot_SOURCES) $(process_hkl_SOURCES) \
-	$(reintegrate_SOURCES) $(render_hkl_SOURCES)
-DIST_SOURCES = $(calibrate_detector_SOURCES) $(compare_hkl_SOURCES) \
-	$(cubeit_SOURCES) $(estimate_background_SOURCES) \
-	$(facetron_SOURCES) $(get_hkl_SOURCES) \
-	$(am__hdfsee_SOURCES_DIST) $(am__indexamajig_SOURCES_DIST) \
+SOURCES = $(calibrate_detector_SOURCES) $(check_hkl_SOURCES) \
+	$(compare_hkl_SOURCES) $(cubeit_SOURCES) \
+	$(estimate_background_SOURCES) $(facetron_SOURCES) \
+	$(get_hkl_SOURCES) $(hdfsee_SOURCES) $(indexamajig_SOURCES) \
+	$(pattern_sim_SOURCES) $(powder_plot_SOURCES) \
+	$(process_hkl_SOURCES) $(reintegrate_SOURCES) \
+	$(render_hkl_SOURCES)
+DIST_SOURCES = $(calibrate_detector_SOURCES) $(check_hkl_SOURCES) \
+	$(compare_hkl_SOURCES) $(cubeit_SOURCES) \
+	$(estimate_background_SOURCES) $(facetron_SOURCES) \
+	$(get_hkl_SOURCES) $(am__hdfsee_SOURCES_DIST) \
+	$(am__indexamajig_SOURCES_DIST) \
 	$(am__pattern_sim_SOURCES_DIST) $(powder_plot_SOURCES) \
 	$(process_hkl_SOURCES) $(reintegrate_SOURCES) \
 	$(render_hkl_SOURCES)
@@ -299,6 +306,10 @@ compare_hkl_SOURCES = compare_hkl.c sfac.c cell.c utils.c reflections.c \
                       statistics.c symmetry.c
 
 compare_hkl_LDADD = @LIBS@
+check_hkl_SOURCES = check_hkl.c sfac.c cell.c utils.c reflections.c \
+                    statistics.c symmetry.c
+
+check_hkl_LDADD = @LIBS@
 powder_plot_SOURCES = powder_plot.c cell.c utils.c image.c hdf5-file.c \
                       detector.c
 
@@ -410,6 +421,9 @@ clean-binPROGRAMS:
 calibrate_detector$(EXEEXT): $(calibrate_detector_OBJECTS) $(calibrate_detector_DEPENDENCIES) 
 	@rm -f calibrate_detector$(EXEEXT)
 	$(AM_V_CCLD)$(LINK) $(calibrate_detector_OBJECTS) $(calibrate_detector_LDADD) $(LIBS)
+check_hkl$(EXEEXT): $(check_hkl_OBJECTS) $(check_hkl_DEPENDENCIES) 
+	@rm -f check_hkl$(EXEEXT)
+	$(AM_V_CCLD)$(LINK) $(check_hkl_OBJECTS) $(check_hkl_LDADD) $(LIBS)
 compare_hkl$(EXEEXT): $(compare_hkl_OBJECTS) $(compare_hkl_DEPENDENCIES) 
 	@rm -f compare_hkl$(EXEEXT)
 	$(AM_V_CCLD)$(LINK) $(compare_hkl_OBJECTS) $(compare_hkl_LDADD) $(LIBS)
@@ -456,6 +470,7 @@ distclean-compile:
 @AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/beam-parameters.Po@am__quote@
 @AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/calibrate_detector.Po@am__quote@
 @AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/cell.Po@am__quote@
+@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/check_hkl.Po@am__quote@
 @AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/cl-utils.Po@am__quote@
 @AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/compare_hkl.Po@am__quote@
 @AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/cubeit.Po@am__quote@
diff --git a/src/check_hkl.c b/src/check_hkl.c
new file mode 100644
index 00000000..449dfa87
--- /dev/null
+++ b/src/check_hkl.c
@@ -0,0 +1,367 @@
+/*
+ * check_hkl.c
+ *
+ * Characterise reflection lists
+ *
+ * (c) 2006-2010 Thomas White <taw@physics.org>
+ *
+ * Part of CrystFEL - crystallography with a FEL
+ *
+ */
+
+
+#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 "sfac.h"
+#include "reflections.h"
+#include "statistics.h"
+#include "symmetry.h"
+
+
+/* Number of bins for plot of resolution shells */
+#define NBINS (10)
+
+
+static void show_help(const char *s)
+{
+	printf("Syntax: %s [options] <file.hkl>\n\n", s);
+	printf(
+"Characterise an intensity list.\n"
+"\n"
+"  -h, --help                 Display this help message.\n"
+"  -y, --symmetry=<sym>       The symmetry of both the input files.\n"
+"  -p, --pdb=<filename>       PDB file to use (default: molecule.pdb).\n"
+"      --rmin=<res>           Fix lower resolution limit for --shells (m^-1).\n"
+"      --rmax=<res>           Fix upper resolution limit for --shells (m^-1).\n"
+"\n");
+}
+
+
+static void plot_shells(const double *ref1, ReflItemList *items, UnitCell *cell,
+                        const char *sym, unsigned int *counts,
+                        const double *sigma, double rmin_fix, double rmax_fix)
+{
+	double num[NBINS];
+	int cts[NBINS];
+	int possible[NBINS];
+	unsigned int *counted;
+	unsigned int measurements[NBINS];
+	unsigned int measured[NBINS];
+	double total_vol, vol_per_shell;
+	double rmins[NBINS];
+	double rmaxs[NBINS];
+	double snr[NBINS];
+	double den;
+	double rmin, rmax;
+	signed int h, k, l;
+	int i;
+	int ctot;
+	FILE *fh;
+	double snr_total = 0;
+	int nmeas = 0;
+	int nmeastot = 0;
+	int nout = 0;
+
+	if ( cell == NULL ) {
+		ERROR("Need the unit cell to plot resolution shells.\n");
+		return;
+	}
+
+	fh = fopen("shells.dat", "w");
+	if ( fh == NULL ) {
+		ERROR("Couldn't open 'shells.dat'\n");
+		return;
+	}
+
+	for ( i=0; i<NBINS; i++ ) {
+		num[i] = 0.0;
+		cts[i] = 0;
+		possible[i] = 0;
+		measured[i] = 0;
+		measurements[i] = 0;
+		snr[i] = 0;
+	}
+
+	rmin = +INFINITY;
+	rmax = 0.0;
+	for ( i=0; i<num_items(items); i++ ) {
+
+		struct refl_item *it;
+		signed int h, k, l;
+		double d;
+
+		it = get_item(items, i);
+		h = it->h;  k = it->k;  l = it->l;
+
+		d = resolution(cell, h, k, l) * 2.0;
+		if ( d > rmax ) rmax = d;
+		if ( d < rmin ) rmin = d;
+
+	}
+
+	STATUS("1/d goes from %f to %f nm^-1\n", rmin/1e9, rmax/1e9);
+
+	/* Widen the range just a little bit */
+	rmin -= 0.001e9;
+	rmax += 0.001e9;
+
+	/* Fixed resolution shells if needed */
+	if ( rmin_fix > 0.0 ) rmin = rmin_fix;
+	if ( rmax_fix > 0.0 ) rmax = rmax_fix;
+
+	total_vol = pow(rmax, 3.0) - pow(rmin, 3.0);
+	vol_per_shell = total_vol / NBINS;
+	rmins[0] = rmin;
+	for ( i=1; i<NBINS; i++ ) {
+
+		double r;
+
+		r = vol_per_shell + pow(rmins[i-1], 3.0);
+		r = pow(r, 1.0/3.0);
+
+		/* Shells of constant volume */
+		rmaxs[i-1] = r;
+		rmins[i] = r;
+
+		/* Shells of constant thickness */
+		//rmins[i] = rmins[i-1] + (rmax-rmin)/NBINS;
+		//rmaxs[i-1] = rmins[i-1] + (rmax-rmin)/NBINS;
+
+		STATUS("Shell %i: %f to %f\n", i-1,
+		       rmins[i-1]/1e9, rmaxs[i-1]/1e9);
+
+	}
+	rmaxs[NBINS-1] = rmax;
+	STATUS("Shell %i: %f to %f\n", NBINS-1,
+	       rmins[NBINS-1]/1e9, rmaxs[NBINS-1]/1e9);
+
+	/* Count the number of reflections possible in each shell */
+	counted = new_list_count();
+	for ( h=-50; h<=+50; h++ ) {
+	for ( k=-50; k<=+50; k++ ) {
+	for ( l=-50; l<=+50; l++ ) {
+
+		double d;
+		signed int hs, ks, ls;
+		int bin;
+
+		get_asymm(h, k, l, &hs, &ks, &ls, sym);
+		if ( lookup_count(counted, hs, ks, ls) ) continue;
+		set_count(counted, hs, ks, ls, 1);
+
+		d = resolution(cell, h, k, l) * 2.0;
+
+		bin = -1;
+		for ( i=0; i<NBINS; i++ ) {
+			if ( (d>rmins[i]) && (d<=rmaxs[i]) ) {
+				bin = i;
+				break;
+			}
+		}
+		if ( bin == -1 ) continue;
+
+		possible[bin]++;
+
+	}
+	}
+	}
+	free(counted);
+
+	/* Characterise the first data set (only) */
+	for ( i=0; i<num_items(items); i++ ) {
+
+		struct refl_item *it;
+		signed int h, k, l;
+		double d;
+		int bin;
+		int j;
+
+		it = get_item(items, i);
+		h = it->h;  k = it->k;  l = it->l;
+
+		d = resolution(cell, h, k, l) * 2.0;
+
+		bin = -1;
+		for ( j=0; j<NBINS; j++ ) {
+			if ( (d>rmins[j]) && (d<=rmaxs[j]) ) {
+				bin = j;
+				break;
+			}
+		}
+		if ( bin == -1 ) {
+			nout++;
+			continue;
+		}
+
+		measured[bin]++;
+		measurements[bin] += lookup_count(counts, h, k, l);
+		snr[bin] += (lookup_intensity(ref1, h, k, l) /
+		                              lookup_intensity(sigma, h, k, l));
+		snr_total += (lookup_intensity(ref1, h, k, l) /
+		                              lookup_intensity(sigma, h, k, l));
+		nmeas++;
+		nmeastot += lookup_count(counts, h, k, l);
+
+	}
+	STATUS("overall <snr> = %f\n", snr_total/(double)nmeas);
+	STATUS("%i measurements in total.\n", nmeastot);
+	STATUS("%i reflections in total.\n", nmeas);
+
+	if ( nout ) {
+		STATUS("Warning; %i reflections outside resolution range.\n",
+		       nout);
+	}
+
+	for ( i=0; i<NBINS; i++ ) {
+
+		double r, cen;
+		cen = rmins[i] + (rmaxs[i] - rmins[i])/2.0;
+		r = (num[i]/den)*((double)ctot/cts[i]);
+		fprintf(fh, "%f %i %i %5.2f %i %f %f\n", cen*1.0e-9, measured[i],
+		        possible[i], 100.0*(float)measured[i]/possible[i],
+		        measurements[i], (float)measurements[i]/measured[i],
+		        (snr[i]/(double)measured[i]));
+
+	}
+
+	fclose(fh);
+}
+
+
+int main(int argc, char *argv[])
+{
+	int c;
+	double *ref;
+	UnitCell *cell;
+	char *file = NULL;
+	char *sym = NULL;
+	int i;
+	ReflItemList *items;
+	ReflItemList *good_items;
+	char *pdb = NULL;
+	double *esd;
+	int rej = 0;
+	unsigned int *cts;
+	float rmin_fix = -1.0;
+	float rmax_fix = -1.0;
+
+	/* Long options */
+	const struct option longopts[] = {
+		{"help",               0, NULL,               'h'},
+		{"symmetry",           1, NULL,               'y'},
+		{"pdb",                1, NULL,               'p'},
+		{"rmin",               1, NULL,               2},
+		{"rmax",               1, NULL,               3},
+		{0, 0, NULL, 0}
+	};
+
+	/* Short options */
+	while ((c = getopt_long(argc, argv, "hy:p:", longopts, NULL)) != -1) {
+
+		switch (c) {
+		case 'h' :
+			show_help(argv[0]);
+			return 0;
+
+		case 'y' :
+			sym = strdup(optarg);
+			break;
+
+		case 'p' :
+			pdb = strdup(optarg);
+			break;
+
+		case 0 :
+			break;
+
+		case 2 :
+			if ( sscanf(optarg, "%e", &rmin_fix) != 1 ) {
+				ERROR("Invalid value for --rmin\n");
+				return 1;
+			}
+			break;
+
+		case 3 :
+			if ( sscanf(optarg, "%e", &rmax_fix) != 1 ) {
+				ERROR("Invalid value for --rmax\n");
+				return 1;
+			}
+			break;
+
+		default :
+			return 1;
+		}
+
+	}
+
+	if ( argc != (optind+1) ) {
+		ERROR("Please provide exactly one HKL files to check.\n");
+		return 1;
+	}
+
+	if ( sym == NULL ) {
+		sym = strdup("1");
+	}
+
+	file = strdup(argv[optind++]);
+
+	if ( pdb == NULL ) {
+		pdb = strdup("molecule.pdb");
+	}
+	cell = load_cell_from_pdb(pdb);
+	free(pdb);
+
+	ref = new_list_intensity();
+	esd = new_list_sigma();
+	cts = new_list_count();
+	items = read_reflections(file, ref, NULL, cts, esd);
+	if ( items == NULL ) {
+		ERROR("Couldn't open file '%s'\n", file);
+		return 1;
+	}
+
+	/* Reject reflections */
+	good_items = new_items();
+	for ( i=0; i<num_items(items); i++ ) {
+
+		struct refl_item *it;
+		signed int h, k, l;
+		double val, sig;
+		int ig = 0;
+		double d;
+
+		it = get_item(items, i);
+		h = it->h;  k = it->k;  l = it->l;
+
+		val = lookup_intensity(ref, h, k, l);
+		sig = lookup_sigma(esd, h, k, l);
+
+		if ( val < 3.0 * sig ) {
+			rej++;
+			ig = 1;
+		}
+
+		d = 0.5/resolution(cell, h, k, l);
+		if ( d > 55.0e-10 ) ig = 1;
+		//if ( d < 15.0e-10 ) ig = 1;
+
+		//if ( ig ) continue;
+
+		add_item(good_items, h, k, l);
+
+	}
+
+	plot_shells(ref, items, cell, sym, cts, esd, rmin_fix, rmax_fix);
+
+	return 0;
+}
diff --git a/src/compare_hkl.c b/src/compare_hkl.c
index a0481559..0b3d5914 100644
--- a/src/compare_hkl.c
+++ b/src/compare_hkl.c
@@ -51,9 +51,7 @@ static void show_help(const char *s)
 
 static void plot_shells(const double *ref1, const double *ref2,
                         ReflItemList *items, double scale, UnitCell *cell,
-                        const char *sym, ReflItemList *characterise,
-                        unsigned int *char_counts, const double *sigma,
-                        double rmin_fix, double rmax_fix)
+                        const char *sym, double rmin_fix, double rmax_fix)
 {
 	double num[NBINS];
 	int cts[NBINS];
@@ -71,9 +69,6 @@ static void plot_shells(const double *ref1, const double *ref2,
 	int i;
 	int ctot;
 	FILE *fh;
-	double snr_total = 0;
-	int nmeas = 0;
-	int nmeastot = 0;
 	int nout = 0;
 
 	if ( cell == NULL ) {
@@ -181,53 +176,9 @@ static void plot_shells(const double *ref1, const double *ref2,
 	}
 	free(counted);
 
-	/* Characterise the first data set (only) */
-	for ( i=0; i<num_items(characterise); i++ ) {
-
-		struct refl_item *it;
-		signed int h, k, l;
-		double d;
-		int bin;
-		int j;
-
-		it = get_item(characterise, i);
-		h = it->h;  k = it->k;  l = it->l;
-
-		d = resolution(cell, h, k, l) * 2.0;
-
-		bin = -1;
-		for ( j=0; j<NBINS; j++ ) {
-			if ( (d>rmins[j]) && (d<=rmaxs[j]) ) {
-				bin = j;
-				break;
-			}
-		}
-		if ( bin == -1 ) {
-			nout++;
-			continue;
-		}
-
-		measured[bin]++;
-		measurements[bin] += lookup_count(char_counts, h, k, l);
-		snr[bin] += (lookup_intensity(ref1, h, k, l) /
-		                              lookup_intensity(sigma, h, k, l));
-		snr_total += (lookup_intensity(ref1, h, k, l) /
-		                              lookup_intensity(sigma, h, k, l));
-		nmeas++;
-		nmeastot += lookup_count(char_counts, h, k, l);
-
-	}
-	STATUS("overall <snr> = %f\n", snr_total/(double)nmeas);
-	STATUS("%i measurements in total.\n", nmeastot);
-	STATUS("%i reflections in total.\n", nmeas);
-
-	if ( nout ) {
-		STATUS("Warning; %i reflections outside resolution range.\n",
-		       nout);
-	}
-
 	den = 0.0;
 	ctot = 0;
+	nout = 0;
 	for ( i=0; i<num_items(items); i++ ) {
 
 		struct refl_item *it;
@@ -251,7 +202,10 @@ static void plot_shells(const double *ref1, const double *ref2,
 		}
 
 		/* Outside resolution range? */
-		if ( bin == -1 ) continue;
+		if ( bin == -1 ) {
+			nout++;
+			continue;
+		}
 
 		i1 = lookup_intensity(ref1, h, k, l);
 		i2 = lookup_intensity(ref2, h, k, l);
@@ -264,6 +218,11 @@ static void plot_shells(const double *ref1, const double *ref2,
 
 	}
 
+	if ( nout ) {
+		STATUS("Warning; %i reflections outside resolution range.\n",
+		       nout);
+	}
+
 	for ( i=0; i<NBINS; i++ ) {
 
 		double r, cen;
@@ -496,7 +455,7 @@ int main(int argc, char *argv[])
 
 	if ( config_shells ) {
 		plot_shells(ref1, ref2_transformed, icommon, scale_r1fi,
-		            cell, sym, i1, cts1, esd1, rmin_fix, rmax_fix);
+		            cell, sym, rmin_fix, rmax_fix);
 	}
 
 	if ( outfile != NULL ) {