compare_hkl: Rename FoMs

3 files changed, 110 insertions, 15 deletions

diff --git a/src/compare_hkl.c b/src/compare_hkl.c
index a332220b..5f8b79ce 100644
--- a/src/compare_hkl.c
+++ b/src/compare_hkl.c
@@ -53,7 +53,7 @@ int main(int argc, char *argv[])
 	char *afile = NULL;
 	char *bfile = NULL;
 	char *sym = NULL;
-	double scale, R2, Rmerge, pearson;
+	double scale, R1, R2, Rdiff, Riso, pearson;
 	int i, ncom;
 	ReflItemList *i1, *i2, *icommon;
 
@@ -143,10 +143,14 @@ int main(int argc, char *argv[])
 
 	STATUS("%i,%i reflections: %i in common\n",
 	       num_items(i1), num_items(i2), ncom);
+	R1 = stat_r1(ref1, ref2_transformed, icommon, &scale);
+	STATUS("R1 = %5.4f %% (scale=%5.2e)\n", R1*100.0, scale);
 	R2 = stat_r2(ref1, ref2_transformed, icommon, &scale);
 	STATUS("R2 = %5.4f %% (scale=%5.2e)\n", R2*100.0, scale);
-	Rmerge = stat_rmerge(ref1, ref2_transformed, icommon, &scale);
-	STATUS("Rmerge = %5.4f %% (scale=%5.2e)\n", Rmerge*100.0, scale);
+	Rdiff = stat_rdiff(ref1, ref2_transformed, icommon, &scale);
+	STATUS("Rdiff = %5.4f %% (scale=%5.2e)\n", Rdiff*100.0, scale);
+	Riso = stat_riso(ref1, ref2_transformed, icommon, &scale);
+	STATUS("Riso = %5.4f %% (scale=%5.2e)\n", Riso*100.0, scale);
 	pearson = stat_pearson(ref1, ref2_transformed, icommon);
 	STATUS("Pearson r = %5.4f\n", pearson);
 
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;
diff --git a/src/statistics.h b/src/statistics.h
index c6c2f09c..4a795090 100644
--- a/src/statistics.h
+++ b/src/statistics.h
@@ -22,12 +22,18 @@
 extern double stat_scale_intensity(const double *ref1, const double *ref2,
                                    ReflItemList *items);
 
-extern double stat_rmerge(const double *ref1, const double *ref2,
-                          ReflItemList *items, double *scalep);
+extern double stat_r1(const double *ref1, const double *ref2,
+                      ReflItemList *items, double *scalep);
 
 extern double stat_r2(const double *ref1, const double *ref2,
                       ReflItemList *items, double *scalep);
 
+extern double stat_rdiff(const double *ref1, const double *ref2,
+                         ReflItemList *items, double *scalep);
+
+extern double stat_riso(const double *ref1, const double *ref2,
+                        ReflItemList *items, double *scalep);
+
 extern double stat_pearson(const double *ref1, const double *ref2,
                            ReflItemList *items);