Move 'characterisation' stuff to a new program, check_hkl

1 files changed, 12 insertions, 53 deletions

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 ) {