Compiles (with warnings)

13 files changed, 192 insertions, 116 deletions

diff --git a/src/compare_hkl.c b/src/compare_hkl.c
index 0ed48311..c8a6fde5 100644
--- a/src/compare_hkl.c
+++ b/src/compare_hkl.c
@@ -51,7 +51,7 @@ static void show_help(const char *s)
 
 
 static void plot_shells(RefList *list1, double *arr2, double scale,
-                        UnitCell *cell, const char *sym,
+                        UnitCell *cell, const SymOpList *sym,
                         double rmin_fix, double rmax_fix)
 {
 	double num[NBINS];
@@ -170,7 +170,7 @@ static void plot_shells(RefList *list1, double *arr2, double scale,
 		signed int hs, ks, ls;
 		int bin;
 
-		get_asymm(h, k, l, &hs, &ks, &ls, sym);
+		get_asymm(sym, h, k, l, &hs, &ks, &ls);
 		if ( lookup_count(counted, hs, ks, ls) ) continue;
 		set_count(counted, hs, ks, ls, 1);
 
@@ -259,7 +259,8 @@ int main(int argc, char *argv[])
 	char *ratiofile = NULL;
 	char *afile = NULL;
 	char *bfile = NULL;
-	char *sym = NULL;
+	char *sym_str = NULL;
+	SymOpList *sym;
 	double scale, scale_r2, scale_rdig, R1, R2, R1i, Rdiff, pearson;
 	double scale_rintint, scale_r1i, scale_r1, scale_r1fi;
 	int ncom;
@@ -306,7 +307,7 @@ int main(int argc, char *argv[])
 			break;
 
 		case 'y' :
-			sym = strdup(optarg);
+			sym_str = strdup(optarg);
 			break;
 
 		case 'p' :
@@ -345,9 +346,11 @@ int main(int argc, char *argv[])
 		return 1;
 	}
 
-	if ( sym == NULL ) {
-		sym = strdup("1");
+	if ( sym_str == NULL ) {
+		sym_str = strdup("1");
 	}
+	sym = get_pointgroup(sym_str);
+	free(sym_str);
 
 	afile = strdup(argv[optind++]);
 	bfile = strdup(argv[optind]);
@@ -374,12 +377,12 @@ int main(int argc, char *argv[])
 	/* Check that the intensities have the correct symmetry */
 	if ( check_list_symmetry(list1, sym) ) {
 		ERROR("The first input reflection list does not appear to"
-		      " have symmetry %s\n", sym);
+		      " have symmetry %s\n", symmetry_name(sym));
 		return 1;
 	}
 	if ( check_list_symmetry(list2, sym) ) {
 		ERROR("The second input reflection list does not appear to"
-		      " have symmetry %s\n", sym);
+		      " have symmetry %s\n", symmetry_name(sym));
 		return 1;
 	}
 
diff --git a/src/diffraction.c b/src/diffraction.c
index 0c90f556..aa04fd52 100644
--- a/src/diffraction.c
+++ b/src/diffraction.c
@@ -93,20 +93,21 @@ static double lattice_factor(struct rvec q, double ax, double ay, double az,
 
 
 static double sym_lookup_intensity(const double *intensities,
-                                   const unsigned char *flags, const char *sym,
+                                   const unsigned char *flags,
+                                   const SymOpList *sym,
                                    signed int h, signed int k, signed int l)
 {
 	int i;
 	double ret = 0.0;
 
-	for ( i=0; i<num_general_equivs(sym); i++ ) {
+	for ( i=0; i<num_equivs(sym); i++ ) {
 
 		signed int he;
 		signed int ke;
 		signed int le;
 		double f, val;
 
-		get_general_equiv(h, k, l, &he, &ke, &le, sym, i);
+		get_equiv(sym, i, h, k, l, &he, &ke, &le);
 
 		f = (double)lookup_flag(flags, he, ke, le);
 		val = lookup_intensity(intensities, he, ke, le);
@@ -120,20 +121,20 @@ static double sym_lookup_intensity(const double *intensities,
 
 
 static double sym_lookup_phase(const double *phases,
-                               const unsigned char *flags, const char *sym,
+                               const unsigned char *flags, const SymOpList *sym,
                                signed int h, signed int k, signed int l)
 {
 	int i;
 	double ret = 0.0;
 
-	for ( i=0; i<num_general_equivs(sym); i++ ) {
+	for ( i=0; i<num_equivs(sym); i++ ) {
 
 		signed int he;
 		signed int ke;
 		signed int le;
 		double f, val;
 
-		get_general_equiv(h, k, l, &he, &ke, &le, sym, i);
+		get_equiv(sym, i, h, k, l, &he, &ke, &le);
 
 		f = (double)lookup_flag(flags, he, ke, le);
 		val = lookup_phase(phases, he, ke, le);
@@ -147,7 +148,7 @@ static double sym_lookup_phase(const double *phases,
 
 
 static double interpolate_linear(const double *ref, const unsigned char *flags,
-                                 const char *sym, float hd,
+                                 const SymOpList *sym, float hd,
                                  signed int k, signed int l)
 {
 	signed int h;
@@ -170,7 +171,7 @@ static double interpolate_linear(const double *ref, const unsigned char *flags,
 
 
 static double interpolate_bilinear(const double *ref,
-                                   const unsigned char *flags, const char *sym,
+                                   const unsigned char *flags, const SymOpList *sym,
                                    float hd, float kd, signed int l)
 {
 	signed int k;
@@ -190,7 +191,7 @@ static double interpolate_bilinear(const double *ref,
 
 
 static double interpolate_intensity(const double *ref,
-                                    const unsigned char *flags, const char *sym,
+                                    const unsigned char *flags, const SymOpList *sym,
                                     float hd, float kd, float ld)
 {
 	signed int l;
@@ -212,7 +213,7 @@ static double interpolate_intensity(const double *ref,
 static double complex interpolate_phased_linear(const double *ref,
                                                 const double *phases,
                                                 const unsigned char *flags,
-                                                const char *sym,
+                                                const SymOpList *sym,
                                                 float hd,
                                                 signed int k, signed int l)
 {
@@ -252,7 +253,7 @@ static double complex interpolate_phased_linear(const double *ref,
 static double complex interpolate_phased_bilinear(const double *ref,
                                                   const double *phases,
                                                   const unsigned char *flags,
-                                                  const char *sym,
+                                                  const SymOpList *sym,
                                                   float hd, float kd,
                                                   signed int l)
 {
@@ -275,7 +276,7 @@ static double complex interpolate_phased_bilinear(const double *ref,
 static double interpolate_phased_intensity(const double *ref,
                                            const double *phases,
                                            const unsigned char *flags,
-                                           const char *sym,
+                                           const SymOpList *sym,
                                            float hd, float kd, float ld)
 {
 	signed int l;
@@ -302,7 +303,7 @@ static double molecule_factor(const double *intensities, const double *phases,
                               double ax, double ay, double az,
                               double bx, double by, double bz,
                               double cx, double cy, double cz,
-                              GradientMethod m, const char *sym)
+                              GradientMethod m, const SymOpList *sym)
 {
 	float hd, kd, ld;
 	signed int h, k, l;
@@ -345,7 +346,7 @@ static double molecule_factor(const double *intensities, const double *phases,
 void get_diffraction(struct image *image, int na, int nb, int nc,
                      const double *intensities, const double *phases,
                      const unsigned char *flags, UnitCell *cell,
-                     GradientMethod m, const char *sym)
+                     GradientMethod m, const SymOpList *sym)
 {
 	unsigned int fs, ss;
 	double ax, ay, az;
diff --git a/src/diffraction.h b/src/diffraction.h
index 14a84197..f71d3cce 100644
--- a/src/diffraction.h
+++ b/src/diffraction.h
@@ -18,6 +18,7 @@
 
 #include "image.h"
 #include "cell.h"
+#include "symmetry.h"
 
 typedef enum {
 	GRADIENT_MOSAIC,
@@ -28,6 +29,6 @@ typedef enum {
 extern void get_diffraction(struct image *image, int na, int nb, int nc,
                             const double *intensities, const double *phases,
                             const unsigned char *flags, UnitCell *cell,
-                            GradientMethod m, const char *sym);
+                            GradientMethod m, const SymOpList *sym);
 
 #endif	/* DIFFRACTION_H */
diff --git a/src/get_hkl.c b/src/get_hkl.c
index cb2ef3fb..72e1c2a3 100644
--- a/src/get_hkl.c
+++ b/src/get_hkl.c
@@ -141,14 +141,16 @@ static RefList *template_reflections(RefList *list, RefList *template)
 
 
 static RefList *twin_reflections(RefList *in,
-                                 const char *holo, const char *mero)
+                                 const SymOpList *holo, const SymOpList *mero)
 {
 	Reflection *refl;
 	RefListIterator *iter;
 	RefList *out;
 
-	if ( num_general_equivs(holo) < num_general_equivs(mero) ) {
-		ERROR("%s is not a subgroup of %s!\n", mero, holo);
+	/* FIXME: Check properly by coset decomposition */
+	if ( num_equivs(holo) < num_equivs(mero) ) {
+		ERROR("%s is not a subgroup of %s!\n", symmetry_name(mero),
+		                                       symmetry_name(holo));
 		return NULL;
 	}
 
@@ -170,19 +172,19 @@ static RefList *twin_reflections(RefList *in,
 		 * only once for each reflection in the holohedral group, which
 		 * contains fewer reflections.
 		 */
-		get_asymm(h, k, l, &h, &k, &l, holo);
+		get_asymm(holo, h, k, l, &h, &k, &l);
 		if ( find_refl(out, h, k, l) != NULL ) continue;
 
 		total = 0.0;
 		sigma = 0.0;
 		skip = 0;
-		n = num_equivs(h, k, l, holo);
+		n = num_equivs(holo);
 		for ( j=0; j<n; j++ ) {
 
 			signed int he, ke, le;
 			signed int hu, ku, lu;
 
-			get_equiv(h, k, l, &he, &ke, &le, holo, j);
+			get_equiv(holo, j, h, k, l, &he, &ke, &le);
 
 			/* Do we have this reflection?
 			 * We might not have the particular (merohedral)
@@ -196,7 +198,8 @@ static RefList *twin_reflections(RefList *in,
 				      "reflection (or an equivalent in %s), "
 				      "which I don't have. %i %i %i won't "
 				      "appear in the output\n",
-				      h, k, l, he, ke, le, mero, h, k, l);
+				      h, k, l, he, ke, le, symmetry_name(mero),
+				      h, k, l);
 				skip = 1;
 				break;
 			}
@@ -220,15 +223,17 @@ static RefList *twin_reflections(RefList *in,
 }
 
 
-static RefList *expand_reflections(RefList *in,
-                                   const char *target, const char *initial)
+static RefList *expand_reflections(RefList *in, const SymOpList *target,
+                                                const SymOpList *initial)
 {
 	Reflection *refl;
 	RefListIterator *iter;
 	RefList *out;
 
-	if ( num_general_equivs(target) > num_general_equivs(initial) ) {
-		ERROR("%s is not a subgroup of %s!\n", initial, target);
+	/* FIXME: Check properly */
+	if ( num_equivs(target) > num_equivs(initial) ) {
+		ERROR("%s is not a subgroup of %s!\n", symmetry_name(initial),
+		                                       symmetry_name(target));
 		return NULL;
 	}
 
@@ -245,7 +250,7 @@ static RefList *expand_reflections(RefList *in,
 		get_indices(refl, &h, &k, &l);
 		intensity = get_intensity(refl);
 
-		n = num_equivs(h, k, l, initial);
+		n = num_equivs(initial);
 
 		/* For each equivalent in the higher symmetry group */
 		for ( j=0; j<n; j++ ) {
@@ -254,10 +259,10 @@ static RefList *expand_reflections(RefList *in,
 			Reflection *new;
 
 			/* Get the equivalent */
-			get_equiv(h, k, l, &he, &ke, &le, initial, j);
+			get_equiv(initial, j, h, k, l, &he, &ke, &le);
 
 			/* Put it into the asymmetric unit for the target */
-			get_asymm(he, ke, le, &he, &ke, &le, target);
+			get_asymm(target, he, ke, le, &he, &ke, &le);
 
 			/* Make sure the intensity is in the right place */
 			new = add_refl(out, he, ke, le);
@@ -277,9 +282,12 @@ int main(int argc, char *argv[])
 	int config_noise = 0;
 	int config_poisson = 0;
 	int config_multi = 0;
-	char *holo = NULL;
-	char *mero = NULL;
-	char *expand = NULL;
+	char *holo_str = NULL;
+	char *mero_str = NULL;
+	char *expand_str = NULL;
+	SymOpList *holo;
+	SymOpList *mero;
+	SymOpList *expand;
 	char *input_file = NULL;
 	char *template = NULL;
 	char *output = NULL;
@@ -327,15 +335,15 @@ int main(int argc, char *argv[])
 			break;
 
 		case 'y' :
-			mero = strdup(optarg);
+			mero_str = strdup(optarg);
 			break;
 
 		case 'w' :
-			holo = strdup(optarg);
+			holo_str = strdup(optarg);
 			break;
 
 		case 'e' :
-			expand = strdup(optarg);
+			expand_str = strdup(optarg);
 			break;
 
 		case 'b' :
@@ -359,7 +367,7 @@ int main(int argc, char *argv[])
 
 	}
 
-	if ( (holo != NULL) && (expand != NULL) ) {
+	if ( (holo_str != NULL) && (expand_str != NULL) ) {
 		ERROR("You cannot 'twin' and 'expand' at the same time.\n");
 		ERROR("Decide which one you want to do first.\n");
 		return 1;
@@ -379,11 +387,30 @@ int main(int argc, char *argv[])
 		return 1;
 	}
 
+	if ( holo_str != NULL ) {
+		holo = get_pointgroup(holo_str);
+		free(holo_str);
+	} else {
+		holo = NULL;
+	}
+	if ( mero_str != NULL ) {
+		mero = get_pointgroup(mero_str);
+		free(mero_str);
+	} else {
+		mero = NULL;
+	}
+	if ( expand_str != NULL ) {
+		expand = get_pointgroup(expand_str);
+		free(expand_str);
+	} else {
+		expand = NULL;
+	}
+
 	input = read_reflections(input_file);
 	free(input_file);
 	if ( check_list_symmetry(input, mero) ) {
 		ERROR("The input reflection list does not appear to"
-		      " have symmetry %s\n", mero);
+		      " have symmetry %s\n", symmetry_name(mero));
 		return 1;
 	}
 
@@ -402,7 +429,8 @@ int main(int argc, char *argv[])
 	if ( holo != NULL ) {
 
 		RefList *new;
-		STATUS("Twinning from %s into %s\n", mero, holo);
+		STATUS("Twinning from %s into %s\n", symmetry_name(mero),
+		                                     symmetry_name(holo));
 		new = twin_reflections(input, holo, mero);
 
 		/* Replace old with new */
@@ -418,7 +446,8 @@ int main(int argc, char *argv[])
 	if ( expand != NULL ) {
 
 		RefList *new;
-		STATUS("Expanding from %s into %s\n", mero, expand);
+		STATUS("Expanding from %s into %s\n", symmetry_name(mero),
+		                                      symmetry_name(expand));
 		new = expand_reflections(input, expand, mero);
 
 		/* Replace old with new */
@@ -442,7 +471,7 @@ int main(int argc, char *argv[])
 			get_indices(refl, &h, &k, &l);
 			inty = get_intensity(refl);
 
-			inty *= (double)num_equivs(h, k, l, mero);
+			inty *= (double)num_equivs(mero);
 			set_int(refl, inty);
 
 		}
diff --git a/src/povray.c b/src/povray.c
index 660f1c59..9fb267f4 100644
--- a/src/povray.c
+++ b/src/povray.c
@@ -30,7 +30,7 @@
 
 
 int povray_render_animation(UnitCell *cell, RefList *list, unsigned int nproc,
-                            const char *sym, int wght, double boost,
+                            const SymOpList *sym, int wght, double boost,
                             double scale_top)
 {
 	FILE *fh;
@@ -174,8 +174,10 @@ int povray_render_animation(UnitCell *cell, RefList *list, unsigned int nproc,
 
 		float val;
 		signed int h, k, l;
+		SymOpList *sp;
 
 		get_indices(refl, &h, &k, &l);
+		sp = special_position(sym, h, k, l);
 
 		switch ( wght ) {
 		case WGHT_I :
@@ -187,7 +189,7 @@ int povray_render_animation(UnitCell *cell, RefList *list, unsigned int nproc,
 			break;
 		case WGHT_COUNTS :
 			val = get_redundancy(refl);
-			val /= (float)num_equivs(h, k, l, sym);
+			val /= (double)num_equivs(sp);
 			break;
 		case WGHT_RAWCOUNTS :
 			val = get_redundancy(refl);
@@ -199,6 +201,8 @@ int povray_render_animation(UnitCell *cell, RefList *list, unsigned int nproc,
 
 		if ( val > max ) max = val;
 
+		free_symoplist(sp);
+
 	}
 	max /= boost;
 
@@ -216,8 +220,12 @@ int povray_render_animation(UnitCell *cell, RefList *list, unsigned int nproc,
 		int s;
 		float val, p, r, g, b, trans;
 		int j;
+		SymOpList *sp;
+		int neq;
 
 		get_indices(refl, &h, &k, &l);
+		sp = special_position(sym, h, k, l);
+		neq = num_equivs(sp);
 
 		switch ( wght ) {
 		case WGHT_I :
@@ -229,7 +237,7 @@ int povray_render_animation(UnitCell *cell, RefList *list, unsigned int nproc,
 			break;
 		case WGHT_COUNTS :
 			val = get_redundancy(refl);
-			val /= (float)num_equivs(h, k, l, sym);
+			val /= (double)neq;
 			break;
 		case WGHT_RAWCOUNTS :
 			val = get_redundancy(refl);
@@ -281,12 +289,12 @@ int povray_render_animation(UnitCell *cell, RefList *list, unsigned int nproc,
 		trans = 1.0-(val/max);
 
 		/* For each equivalent */
-		for ( j=0; j<num_equivs(h, k, l, sym); j++ ) {
+		for ( j=0; j<neq; j++ ) {
 
 			signed int he, ke, le;
 			float x, y, z;
 
-			get_equiv(h, k, l, &he, &ke, &le, sym, j);
+			get_equiv(sp, j, h, k, l, &he, &ke, &le);
 
 			x = asx*he + bsx*ke + csx*le;
 			y = asy*he + bsy*ke + csy*le;
@@ -303,6 +311,8 @@ int povray_render_animation(UnitCell *cell, RefList *list, unsigned int nproc,
 
 		}
 
+		free_symoplist(sp);
+
 	}
 
 	fprintf(fh, "\n");
diff --git a/src/povray.h b/src/povray.h
index 9dbf109d..f91c141c 100644
--- a/src/povray.h
+++ b/src/povray.h
@@ -18,9 +18,10 @@
 
 #include "reflist.h"
 #include "cell.h"
+#include "symmetry.h"
 
 extern int povray_render_animation(UnitCell *cell, RefList *list,
-                                   unsigned int nproc, const char *sym,
+                                   unsigned int nproc, const SymOpList *sym,
                                    int wght, double boost, double scale_top);
 
 #endif	/* POVRAY_H */
diff --git a/src/powder_plot.c b/src/powder_plot.c
index 7d12f31b..6065da07 100644
--- a/src/powder_plot.c
+++ b/src/powder_plot.c
@@ -305,7 +305,8 @@ static unsigned int process_h5(struct image *image, struct histogram_info *info,
 }
 
 
-static unsigned int process_hkl(struct image *image, char *sym, UnitCell *cell,
+static unsigned int process_hkl(struct image *image, const SymOpList *sym,
+                                UnitCell *cell,
                                 struct histogram_info *info,
                                 struct bin_stats *histdata,
                                 int q_scaling, int use_redundancy)
@@ -329,7 +330,9 @@ static unsigned int process_hkl(struct image *image, char *sym, UnitCell *cell,
 		if ( use_redundancy ) {
 			redundancy = get_redundancy(refl);
 		} else {
-			redundancy = num_equivs(h, k, l, sym);
+			SymOpList *sp = special_position(sym, h, k, l);
+			redundancy = num_equivs(sp);
+			free_symoplist(sp);
 		}
 
 		/* Multiply by 2 to get 1/d (in m^-1) */
@@ -734,6 +737,7 @@ int main(int argc, char *argv[])
 	struct hdfile *hdfile = NULL;
 	struct bin_stats *histdata = NULL;
 	struct histogram_info hist_info;
+	SymOpList *sym;
 
 	/* Default settings */
 	hist_info.histsize =  100;
@@ -765,7 +769,7 @@ int main(int argc, char *argv[])
 	char *pdb      = NULL;
 	char *output   = NULL;
 	char *datatype = NULL;
-	char *sym      = NULL;
+	char *sym_str  = NULL;
 
 	/* Long options */
 	const struct option longopts[] = {
@@ -823,7 +827,7 @@ int main(int argc, char *argv[])
 			break;
 
 		case 'y' :
-			sym = strdup(optarg);
+			sym_str = strdup(optarg);
 			break;
 
 		case 's' :
@@ -1040,9 +1044,11 @@ int main(int argc, char *argv[])
 	}
 	free(pdb);
 
-	if ( sym == NULL ) {
-		sym = strdup("1");
+	if ( sym_str == NULL ) {
+		sym_str = strdup("1");
 	}
+	sym = get_pointgroup(sym_str);
+	free(sym_str);
 
 	/* Set up histogram info*/
 	if (hist_info.q_min <= 0.0 ) {
@@ -1173,7 +1179,6 @@ int main(int argc, char *argv[])
 	if ( image.beam != NULL ) free(image.beam);
 	fclose(fh);
 	free(histdata);
-	free(sym);
 
 	return 0;
 }
diff --git a/src/process_hkl.c b/src/process_hkl.c
index 731344cb..06c5a54b 100644
--- a/src/process_hkl.c
+++ b/src/process_hkl.c
@@ -118,7 +118,7 @@ static void plot_histogram(double *vals, int n)
 
 
 static void merge_pattern(RefList *model, RefList *new, int max_only,
-                          const char *sym,
+                          const SymOpList *sym,
                           double *hist_vals, signed int hist_h,
                           signed int hist_k, signed int hist_l, int *hist_n,
                           int pass)
@@ -138,7 +138,7 @@ static void merge_pattern(RefList *model, RefList *new, int max_only,
 		get_indices(refl, &h, &k, &l);
 
 		/* Put into the asymmetric unit for the target group */
-		get_asymm(h, k, l, &h, &k, &l, sym);
+		get_asymm(sym, h, k, l, &h, &k, &l);
 
 		model_version = find_refl(model, h, k, l);
 		if ( model_version == NULL ) {
@@ -209,7 +209,7 @@ enum {
 };
 
 
-static void scale_intensities(RefList *model, RefList *new, const char *sym)
+static void scale_intensities(RefList *model, RefList *new, const SymOpList *sym)
 {
 	double s;
 	double top = 0.0;
@@ -235,7 +235,7 @@ static void scale_intensities(RefList *model, RefList *new, const char *sym)
 			model_version = find_refl(model, h, k, l);
 			if ( model_version == NULL ) continue;
 
-			get_asymm(h, k, l, &hu, &ku, &lu, sym);
+			get_asymm(sym, h, k, l, &hu, &ku, &lu);
 
 			i1 = get_intensity(model_version);
 			i2 = get_intensity(refl);
@@ -294,7 +294,7 @@ static void scale_intensities(RefList *model, RefList *new, const char *sym)
 static void merge_all(FILE *fh, RefList *model,
                       int config_maxonly, int config_scale, int config_sum,
                       int config_startafter, int config_stopafter,
-                      const char *sym,
+                      const SymOpList *sym,
                       int n_total_patterns,
                       double *hist_vals, signed int hist_h,
                       signed int hist_k, signed int hist_l,
@@ -416,7 +416,8 @@ int main(int argc, char *argv[])
 	int config_sum = 0;
 	int config_scale = 0;
 	unsigned int n_total_patterns;
-	char *sym = NULL;
+	char *sym_str = NULL;
+	SymOpList *sym;
 	char *pdb = NULL;
 	char *histo = NULL;
 	signed int hist_h, hist_k, hist_l;
@@ -473,7 +474,7 @@ int main(int argc, char *argv[])
 			break;
 
 		case 'y' :
-			sym = strdup(optarg);
+			sym_str = strdup(optarg);
 			break;
 
 		case 'g' :
@@ -518,7 +519,9 @@ int main(int argc, char *argv[])
 		cell = NULL;
 	}
 
-	if ( sym == NULL ) sym = strdup("1");
+	if ( sym_str == NULL ) sym_str = strdup("1");
+	sym = get_pointgroup(sym_str);
+	free(sym_str);
 
 	/* Open the data stream */
 	if ( strcmp(filename, "-") == 0 ) {
@@ -550,13 +553,13 @@ int main(int argc, char *argv[])
 			ERROR("Invalid indices for '--histogram'\n");
 			return 1;
 		}
-		space_for_hist = n_total_patterns * num_general_equivs(sym);
+		space_for_hist = n_total_patterns * num_equivs(sym);
 		hist_vals = malloc(space_for_hist * sizeof(double));
 		free(histo);
 		STATUS("Histogramming %i %i %i -> ", hist_h, hist_k, hist_l);
 		/* Put into the asymmetric cell for the target group */
-		get_asymm(hist_h, hist_k, hist_l,
-		          &hist_h, &hist_k, &hist_l, sym);
+		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);
 	}
 
diff --git a/src/reflist-utils.c b/src/reflist-utils.c
index 016fa317..c0784dbb 100644
--- a/src/reflist-utils.c
+++ b/src/reflist-utils.c
@@ -104,7 +104,7 @@ unsigned char *flags_from_list(RefList *list)
 }
 
 
-int check_list_symmetry(RefList *list, const char *sym)
+int check_list_symmetry(RefList *list, const SymOpList *sym)
 {
 	unsigned char *flags;
 	Reflection *refl;
@@ -122,10 +122,10 @@ int check_list_symmetry(RefList *list, const char *sym)
 
 		get_indices(refl, &h, &k, &l);
 
-		for ( j=0; j<num_equivs(h, k, l, sym); j++ ) {
+		for ( j=0; j<num_equivs(sym); j++ ) {
 
 			signed int he, ke, le;
-			get_equiv(h, k, l, &he, &ke, &le, sym, j);
+			get_equiv(sym, j, h, k, l, &he, &ke, &le);
 
 			if ( abs(he) > INDMAX ) continue;
 			if ( abs(le) > INDMAX ) continue;
@@ -149,17 +149,17 @@ int check_list_symmetry(RefList *list, const char *sym)
 
 
 int find_equiv_in_list(RefList *list, signed int h, signed int k,
-                       signed int l, const char *sym, signed int *hu,
+                       signed int l, const SymOpList *sym, signed int *hu,
                        signed int *ku, signed int *lu)
 {
 	int i;
 	int found = 0;
 
-	for ( i=0; i<num_equivs(h, k, l, sym); i++ ) {
+	for ( i=0; i<num_equivs( sym); i++ ) {
 
 		signed int he, ke, le;
 		Reflection *f;
-		get_equiv(h, k, l, &he, &ke, &le, sym, i);
+		get_equiv(sym, i, h, k, l, &he, &ke, &le);
 		f = find_refl(list, he, ke, le);
 
 		/* There must only be one equivalent.  If there are more, it
@@ -362,7 +362,7 @@ RefList *read_reflections(const char *filename)
 }
 
 
-RefList *asymmetric_indices(RefList *in, const char *sym)
+RefList *asymmetric_indices(RefList *in, const SymOpList *sym)
 {
 	Reflection *refl;
 	RefListIterator *iter;
@@ -380,7 +380,7 @@ RefList *asymmetric_indices(RefList *in, const char *sym)
 
 		get_indices(refl, &h, &k, &l);
 
-		get_asymm(h, k, l, &ha, &ka, &la, sym);
+		get_asymm(sym, h, k, l, &ha, &ka, &la);
 
 		cr = add_refl(new, ha, ka, la);
 		assert(cr != NULL);
diff --git a/src/reflist-utils.h b/src/reflist-utils.h
index 775e375a..59aa6172 100644
--- a/src/reflist-utils.h
+++ b/src/reflist-utils.h
@@ -19,6 +19,7 @@
 
 #include "reflist.h"
 #include "cell.h"
+#include "symmetry.h"
 
 
 #define REFLECTION_END_MARKER "End of reflections"
@@ -36,11 +37,11 @@ extern double *intensities_from_list(RefList *list);
 extern double *phases_from_list(RefList *list);
 extern unsigned char *flags_from_list(RefList *list);
 
-extern int check_list_symmetry(RefList *list, const char *sym);
+extern int check_list_symmetry(RefList *list, const SymOpList *sym);
 extern int find_equiv_in_list(RefList *list, signed int h, signed int k,
-                              signed int l, const char *sym, signed int *hu,
+                              signed int l, const SymOpList *sym, signed int *hu,
                               signed int *ku, signed int *lu);
 
-extern RefList *asymmetric_indices(RefList *in, const char *sym);
+extern RefList *asymmetric_indices(RefList *in, const SymOpList *sym);
 
 #endif	/* REFLIST_UTILS_H */
diff --git a/src/render_hkl.c b/src/render_hkl.c
index 58784e2f..823b6f1a 100644
--- a/src/render_hkl.c
+++ b/src/render_hkl.c
@@ -85,7 +85,7 @@ static void show_help(const char *s)
 static void draw_circles(signed int xh, signed int xk, signed int xl,
                          signed int yh, signed int yk, signed int yl,
                          signed int zh, signed int zk, signed int zl,
-                         RefList *list, const char *sym,
+                         RefList *list, const SymOpList *sym,
                          cairo_t *dctx, int wght, double boost, int colscale,
                          UnitCell *cell, double radius, double theta,
                          double as, double bs, double cx, double cy,
@@ -110,15 +110,19 @@ static void draw_circles(signed int xh, signed int xk, signed int xl,
 		double u, v, val, res;
 		signed int ha, ka, la;
 		int xi, yi;
-		int i;
+		int i, n;
+		SymOpList *sp;
 
 		get_indices(refl, &ha, &ka, &la);
 
-		for ( i=0; i<num_equivs(ha, ka, la, sym); i++ ) {
+		sp = special_position(sym, ha, ka, la);
+		n = num_equivs(sp);
+
+		for ( i=0; i<n; i++ ) {
 
 			signed int h, k, l;
 
-			get_equiv(ha, ka, la, &h, &k, &l, sym, i);
+			get_equiv(sp, i, ha, ka, la, &h, &k, &l);
 
 			/* Is the reflection in the zone? */
 			if ( h*zh + k*zk + l*zl != 0 ) continue;
@@ -136,7 +140,7 @@ static void draw_circles(signed int xh, signed int xk, signed int xl,
 				break;
 			case WGHT_COUNTS :
 				val = get_redundancy(refl);
-				val /= (float)num_equivs(h, k, l, sym);
+				val /= (double)n;
 				break;
 			case WGHT_RAWCOUNTS :
 				val = get_redundancy(refl);
@@ -190,6 +194,8 @@ static void draw_circles(signed int xh, signed int xk, signed int xl,
 
 		}
 
+		free_symoplist(sp);
+
 	}
 }
 
@@ -245,7 +251,8 @@ static void render_overlined_indices(cairo_t *dctx,
 
 
 static void render_za(UnitCell *cell, RefList *list,
-                      double boost, const char *sym, int wght, int colscale,
+                      double boost, const SymOpList *sym, int wght,
+                      int colscale,
                       signed int xh, signed int xk, signed int xl,
                       signed int yh, signed int yk, signed int yl,
                       const char *outfile, double scale_top)
@@ -558,7 +565,8 @@ int main(int argc, char *argv[])
 	char *pdb = NULL;
 	int r = 0;
 	double boost = 1.0;
-	char *sym = NULL;
+	char *sym_str = NULL;
+	SymOpList *sym;
 	char *weighting = NULL;
 	int wght;
 	int colscale;
@@ -612,7 +620,7 @@ int main(int argc, char *argv[])
 			break;
 
 		case 'y' :
-			sym = strdup(optarg);
+			sym_str = strdup(optarg);
 			break;
 
 		case 'w' :
@@ -664,9 +672,11 @@ int main(int argc, char *argv[])
 		return 1;
 	}
 
-	if ( sym == NULL ) {
-		sym = strdup("1");
+	if ( sym_str == NULL ) {
+		sym_str = strdup("1");
 	}
+	sym = get_pointgroup(sym_str);
+	free(sym_str);
 
 	if ( weighting == NULL ) {
 		weighting = strdup("I");
@@ -755,7 +765,7 @@ int main(int argc, char *argv[])
 	}
 	if ( check_list_symmetry(list, sym) ) {
 		ERROR("The input reflection list does not appear to"
-		      " have symmetry %s\n", sym);
+		      " have symmetry %s\n", symmetry_name(sym));
 		return 1;
 	}
 
@@ -770,7 +780,7 @@ int main(int argc, char *argv[])
 	}
 
 	free(pdb);
-	free(sym);
+	free_symoplist(sym);
 	reflist_free(list);
 	if ( outfile != NULL ) free(outfile);
 
diff --git a/src/symmetry.c b/src/symmetry.c
index 42c66193..f09b3e9c 100644
--- a/src/symmetry.c
+++ b/src/symmetry.c
@@ -78,6 +78,7 @@ struct _symoplist
 	struct sym_op *ops;
 	int n_ops;
 	int max_ops;
+	char *name;
 };
 
 
@@ -97,6 +98,7 @@ static SymOpList *new_symoplist()
 	new->max_ops = 16;
 	new->n_ops = 0;
 	new->ops = NULL;
+	new->name = NULL;
 	alloc_ops(new);
 	return new;
 }
@@ -118,6 +120,7 @@ void free_symoplist(SymOpList *ops)
 		free(ops->ops[i].l);
 	}
 	if ( ops->ops != NULL ) free(ops->ops);
+	if ( ops->name != NULL ) free(ops->name);
 	free(ops);
 }
 
@@ -253,6 +256,7 @@ static SymOpList *make_1bar()
 {
 	SymOpList *new = new_symoplist();
 	add_symop(new, v(-1,0,0,0), v(0,-1,0,0), v(0,0,0,-1));  /* -I */
+	new->name = strdup("-1");
 	return new;
 }
 
@@ -260,6 +264,7 @@ static SymOpList *make_1bar()
 static SymOpList *make_1()
 {
 	SymOpList *new = new_symoplist();
+	new->name = strdup("1");
 	return new;
 }
 
@@ -271,6 +276,7 @@ static SymOpList *make_2m()
 	SymOpList *new = new_symoplist();
 	add_symop(new, v(-1,0,0,0), v(0,1,0,0), v(0,0,0,-1)); /* 2 */
 	add_symop(new, v(1,0,0,0), v(0,-1,0,0), v(0,0,0,1));  /* m */
+	new->name = strdup("2/m");
 	return NULL;
 }
 
@@ -279,6 +285,7 @@ static SymOpList *make_2()
 {
 	SymOpList *new = new_symoplist();
 	add_symop(new, v(-1,0,0,0), v(0,1,0,0), v(0,0,0,-1)); /* 2 */
+	new->name = strdup("2");
 	return NULL;
 }
 
@@ -287,6 +294,7 @@ static SymOpList *make_m()
 {
 	SymOpList *new = new_symoplist();
 	add_symop(new, v(1,0,0,0), v(0,-1,0,0), v(0,0,0,1));  /* m */
+	new->name = strdup("m");
 	return NULL;
 }
 
@@ -299,6 +307,7 @@ static SymOpList *make_mmm()
 	add_symop(new, v(-1,0,0,0), v(0,-1,0,0), v(0,0,0,1)); /* 2 */
 	add_symop(new, v(-1,0,0,0), v(0,1,0,0), v(0,0,0,-1)); /* 2 */
 	add_symop(new, v(1,0,0,0), v(0,-1,0,0), v(0,0,0,1));  /* m */
+	new->name = strdup("mmm");
 	return NULL;
 }
 
@@ -308,6 +317,7 @@ static SymOpList *make_222()
 	SymOpList *new = new_symoplist();
 	add_symop(new, v(-1,0,0,0), v(0,-1,0,0), v(0,0,0,1)); /* 2 */
 	add_symop(new, v(-1,0,0,0), v(0,1,0,0), v(0,0,0,-1)); /* 2 */
+	new->name = strdup("222");
 	return NULL;
 }
 
@@ -317,6 +327,7 @@ static SymOpList *make_mm2()
 	SymOpList *new = new_symoplist();
 	add_symop(new, v(-1,0,0,0), v(0,-1,0,0), v(0,0,0,1)); /* 2 */
 	add_symop(new, v(1,0,0,0), v(0,-1,0,0), v(0,0,0,1));  /* m */
+	new->name = strdup("mm2");
 	return NULL;
 }
 
@@ -455,7 +466,7 @@ SymOpList *get_pointgroup(const char *sym)
 }
 
 
-static void do_op(struct sym_op *op,
+static void do_op(const struct sym_op *op,
                   signed int h, signed int k, signed int l,
                   signed int *he, signed int *ke, signed int *le)
 {
@@ -485,7 +496,7 @@ static void do_op(struct sym_op *op,
  * given reflection is a special high-symmetry one), call special_position()
  * first to get a "specialised" SymOpList and use that instead.
  **/
-void get_equiv(SymOpList *ops, int idx,
+void get_equiv(const SymOpList *ops, int idx,
                signed int h, signed int k, signed int l,
                signed int *he, signed int *ke, signed int *le)
 {
@@ -531,7 +542,7 @@ void get_equiv(SymOpList *ops, int idx,
  *
  * Returns: the "specialised" %SymOpList.
  **/
-SymOpList *special_position(SymOpList *ops,
+SymOpList *special_position(const SymOpList *ops,
                             signed int h, signed int k, signed int l)
 {
 	int i, n;
@@ -554,7 +565,7 @@ SymOpList *special_position(SymOpList *ops,
 }
 
 
-void get_asymm(SymOpList *ops, int idx,
+void get_asymm(const SymOpList *ops,
                signed int h, signed int k, signed int l,
                signed int *hp, signed int *kp, signed int *lp)
 {
@@ -595,7 +606,7 @@ void get_asymm(SymOpList *ops, int idx,
  *
  * To count the number of possibilities, use num_ops() on the result.
  */
-SymOpList *get_twins(SymOpList *source, SymOpList *target)
+SymOpList *get_twins(const SymOpList *source, const SymOpList *target)
 {
 	int n_src, n_tgt;
 	int i;
@@ -611,3 +622,9 @@ SymOpList *get_twins(SymOpList *source, SymOpList *target)
 
 	return twins;
 }
+
+
+const char *symmetry_name(const SymOpList *ops)
+{
+	return ops->name;
+}
diff --git a/src/symmetry.h b/src/symmetry.h
index 23c00160..4dcaae06 100644
--- a/src/symmetry.h
+++ b/src/symmetry.h
@@ -28,26 +28,21 @@ extern void free_symoplist(SymOpList *ops);
 
 extern SymOpList *get_pointgroup(const char *sym);
 
-extern SymOpList *special_position(SymOpList *ops,
-                                   signed int h, signed int k, signed int l);
-
-extern void get_asymm(signed int h, signed int k, signed int l,
-                      signed int *hp, signed int *kp, signed int *lp,
-                      const char *sym);
+extern const char *symmetry_name(const SymOpList *ops);
 
-extern int num_equivs(signed int h, signed int k, signed int l,
-                      const char *sym);
+extern SymOpList *special_position(const SymOpList *ops,
+                                   signed int h, signed int k, signed int l);
 
-extern int num_general_equivs(const char *sym);
+extern void get_asymm(const SymOpList *ops,
+                      signed int h, signed int k, signed int l,
+                      signed int *hp, signed int *kp, signed int *lp);
 
-extern void get_equiv(signed int h, signed int k, signed int l,
-                      signed int *he, signed int *ke, signed int *le,
-                      const char *sym, int idx);
+extern int num_equivs(const SymOpList *ops);
 
-extern void get_general_equiv(signed int h, signed int k, signed int l,
-                              signed int *he, signed int *ke, signed int *le,
-                              const char *sym, int idx);
+extern void get_equiv(const SymOpList *ops, int idx,
+                      signed int h, signed int k, signed int l,
+                      signed int *he, signed int *ke, signed int *le);
 
-extern SymOpList *get_twins(SymOpList *source, SymOpList *target);
+extern SymOpList *get_twins(const SymOpList *source, const SymOpList *target);
 
 #endif	/* SYMMETRY_H */