compare_hkl: Rename FoMs

1 files changed, 95 insertions, 10 deletions

diff --git a/src/statistics.c b/src/statistics.c
index e0a2e71a..27b5b8c5 100644
--- a/src/statistics.c
+++ b/src/statistics.c
@@ -32,8 +32,10 @@ struct r_params {
 };
 
 enum {
+	R_1,
 	R_2,
-	R_MERGE,
+	R_DIFF,
+	R_ISO
 };
 
 
@@ -106,6 +108,37 @@ static double stat_scale_sqrti(const double *ref1, const double *ref2,
 }
 
 
+static double internal_r1(const double *ref1, const double *ref2,
+                          ReflItemList *items, double scale)
+{
+	double top = 0.0;
+	double bot = 0.0;
+	int i;
+
+	for ( i=0; i<num_items(items); i++ ) {
+
+		double i1, f1, i2, f2;
+		struct refl_item *it;
+		signed int h, k, l;
+
+		it = get_item(items, i);
+		h = it->h;  k = it->k;  l = it->l;
+
+		i1 = lookup_intensity(ref1, h, k, l);
+		f1 = i1 > 0.0 ? sqrt(i1) : 0.0;
+		i2 = lookup_intensity(ref2, h, k, l);
+		f2 = i2 > 0.0 ? sqrt(i2) : 0.0;
+		f2 *= scale;
+
+		top += fabs(f1 - f2);
+		bot += f1;
+
+	}
+
+	return top/bot;
+}
+
+
 static double internal_r2(const double *ref1, const double *ref2,
                           ReflItemList *items, double scale)
 {
@@ -134,8 +167,8 @@ static double internal_r2(const double *ref1, const double *ref2,
 }
 
 
-static double internal_rmerge(const double *ref1, const double *ref2,
-                              ReflItemList *items, double scale)
+static double internal_rdiff(const double *ref1, const double *ref2,
+                             ReflItemList *items, double scale)
 {
 	double top = 0.0;
 	double bot = 0.0;
@@ -165,15 +198,47 @@ static double internal_rmerge(const double *ref1, const double *ref2,
 }
 
 
+static double internal_riso(const double *ref1, const double *ref2,
+                            ReflItemList *items, double scale)
+{
+	double top = 0.0;
+	double bot = 0.0;
+	int i;
+
+	for ( i=0; i<num_items(items); i++ ) {
+
+		double i1, i2;
+		struct refl_item *it;
+		signed int h, k, l;
+
+		it = get_item(items, i);
+		h = it->h;  k = it->k;  l = it->l;
+
+		i1 = lookup_intensity(ref1, h, k, l);
+		i2 = lookup_intensity(ref2, h, k, l);
+
+		top += fabs(i1 - i2);
+		bot += fabs(i1 + i2);
+
+	}
+
+	return 2.0*top/bot;
+}
+
+
 static double calc_r(double scale, void *params)
 {
 	struct r_params *rp = params;
 
 	switch ( rp->fom) {
-	case R_MERGE :
-		return internal_rmerge(rp->ref1, rp->ref2, rp->items, scale);
+	case R_1 :
+		return internal_r1(rp->ref1, rp->ref2, rp->items, scale);
 	case R_2 :
 		return internal_r2(rp->ref1, rp->ref2, rp->items, scale);
+	case R_DIFF :
+		return internal_rdiff(rp->ref1, rp->ref2, rp->items, scale);
+	case R_ISO :
+		return internal_riso(rp->ref1, rp->ref2, rp->items, scale);
 	}
 
 	ERROR("No such FoM!\n");
@@ -203,14 +268,20 @@ static double r_minimised(const double *ref1, const double *ref2,
 
 	/* Initial guess */
 	switch ( fom ) {
-	case R_MERGE :
+	case R_1 :
 		scale = stat_scale_sqrti(ref1, ref2, items);
 		break;
 	case R_2 :
 		scale = stat_scale_intensity(ref1, ref2, items);
 		break;
+	case R_DIFF :
+		scale = stat_scale_sqrti(ref1, ref2, items);
+		break;
+	case R_ISO :
+		scale = stat_scale_intensity(ref1, ref2, items);
+		break;
 	}
-	//STATUS("Initial scale factor estimate: %5.2e\n", scale);
+	STATUS("Initial scale factor estimate: %5.2e\n", scale);
 
 	/* Probably within an order of magnitude either side */
 	gsl_min_fminimizer_set(s, &F, scale, scale/10.0, scale*10.0);
@@ -246,10 +317,10 @@ static double r_minimised(const double *ref1, const double *ref2,
 }
 
 
-double stat_rmerge(const double *ref1, const double *ref2,
-                   ReflItemList *items, double *scalep)
+double stat_r1(const double *ref1, const double *ref2,
+               ReflItemList *items, double *scalep)
 {
-	return r_minimised(ref1, ref2, items, scalep, R_MERGE);
+	return r_minimised(ref1, ref2, items, scalep, R_1);
 }
 
 
@@ -260,6 +331,20 @@ double stat_r2(const double *ref1, const double *ref2,
 }
 
 
+double stat_rdiff(const double *ref1, const double *ref2,
+                  ReflItemList *items, double *scalep)
+{
+	return r_minimised(ref1, ref2, items, scalep, R_DIFF);
+}
+
+
+double stat_riso(const double *ref1, const double *ref2,
+                 ReflItemList *items, double *scalep)
+{
+	return r_minimised(ref1, ref2, items, scalep, R_ISO);
+}
+
+
 double stat_pearson(const double *ref1, const double *ref2, ReflItemList *items)
 {
 	double *vec1, *vec2;