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-rw-r--r--src/compare_hkl.c10
-rw-r--r--src/statistics.c105
-rw-r--r--src/statistics.h10
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);
generated by cgit v1.2.3 (git 2.25.1) at 2024-11-18 05:30:03 +0000