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-rw-r--r--src/statistics.c385
1 files changed, 215 insertions, 170 deletions
diff --git a/src/statistics.c b/src/statistics.c
index d0d3ae85..77e7919f 100644
--- a/src/statistics.c
+++ b/src/statistics.c
@@ -25,9 +25,8 @@
struct r_params {
- const double *ref1;
- const double *ref2;
- ReflItemList *items; /* Which reflections to use */
+ RefList *list1;
+ RefList *list2;
int fom; /* Which FoM to use (see the enum just below) */
};
@@ -43,27 +42,30 @@ enum {
/* Return the least squares optimal scaling factor when comparing intensities.
- * ref1,ref2 are the two intensity lists to compare. "items" is a ReflItemList
+ * list1,list2 are the two intensity lists to compare. "items" is a ReflItemList
* containing the reflections which should be taken into account.
*/
-double stat_scale_intensity(const double *ref1, const double *ref2,
- ReflItemList *items)
+double stat_scale_intensity(RefList *list1, RefList *list2)
{
double top = 0.0;
double bot = 0.0;
- int i;
+ Reflection *refl1;
+ RefListIterator *iter;
- for ( i=0; i<num_items(items); i++ ) {
+ for ( refl1 = first_refl(list1, &iter);
+ refl1 != NULL;
+ refl1 = next_refl(refl1, iter) ) {
double i1, i2;
- struct refl_item *it;
signed int h, k, l;
+ Reflection *refl2;
- it = get_item(items, i);
- h = it->h; k = it->k; l = it->l;
+ get_indices(refl1, &h, &k, &l);
+ refl2 = find_refl(list2, h, k, l);
+ if ( refl2 == NULL ) continue; /* No common reflection */
- i1 = lookup_intensity(ref1, h, k, l);
- i2 = lookup_intensity(ref2, h, k, l);
+ i1 = get_intensity(refl1);
+ i2 = get_intensity(refl2);
top += i1 * i2;
bot += i2 * i2;
@@ -77,30 +79,36 @@ double stat_scale_intensity(const double *ref1, const double *ref2,
/* Return the least squares optimal scaling factor when comparing the square
* roots of the intensities (i.e. one approximation to the structure factor
* moduli).
- * ref1,ref2 are the two intensity lists to compare (they contain intensities,
+ * list1,list2 are the two intensity lists to compare (they contain intensities,
* not square rooted intensities). "items" is a ReflItemList containing the
* reflections which should be taken into account.
*/
-static double stat_scale_sqrti(const double *ref1, const double *ref2,
- ReflItemList *items)
+static double stat_scale_sqrti(RefList *list1, RefList *list2)
{
double top = 0.0;
double bot = 0.0;
- int i;
+ Reflection *refl1;
+ RefListIterator *iter;
- for ( i=0; i<num_items(items); i++ ) {
+ for ( refl1 = first_refl(list1, &iter);
+ refl1 != NULL;
+ refl1 = next_refl(refl1, iter) ) {
- double i1, i2, f1, f2;
- struct refl_item *it;
+ double i1, i2;
+ double f1, f2;
signed int h, k, l;
+ Reflection *refl2;
+
+ get_indices(refl1, &h, &k, &l);
+ refl2 = find_refl(list2, h, k, l);
+ if ( refl2 == NULL ) continue; /* No common reflection */
- it = get_item(items, i);
- h = it->h; k = it->k; l = it->l;
+ i1 = get_intensity(refl1);
+ i2 = get_intensity(refl2);
- i1 = lookup_intensity(ref1, h, k, l);
if ( i1 < 0.0 ) continue;
f1 = sqrt(i1);
- i2 = lookup_intensity(ref2, h, k, l);
+
if ( i2 < 0.0 ) continue;
f2 = sqrt(i2);
@@ -113,26 +121,33 @@ static double stat_scale_sqrti(const double *ref1, const double *ref2,
}
-static double internal_r1_ignorenegs(const double *ref1, const double *ref2,
- ReflItemList *items, double scale)
+static double internal_r1_ignorenegs(RefList *list1, RefList *list2,
+ double scale)
{
double top = 0.0;
double bot = 0.0;
- int i;
+ Reflection *refl1;
+ RefListIterator *iter;
- for ( i=0; i<num_items(items); i++ ) {
+ for ( refl1 = first_refl(list1, &iter);
+ refl1 != NULL;
+ refl1 = next_refl(refl1, iter) ) {
- double i1, f1, i2, f2;
- struct refl_item *it;
+ double i1, i2;
+ double f1, f2;
signed int h, k, l;
+ Reflection *refl2;
+
+ get_indices(refl1, &h, &k, &l);
+ refl2 = find_refl(list2, h, k, l);
+ if ( refl2 == NULL ) continue; /* No common reflection */
- it = get_item(items, i);
- h = it->h; k = it->k; l = it->l;
+ i1 = get_intensity(refl1);
+ i2 = get_intensity(refl2);
- i1 = lookup_intensity(ref1, h, k, l);
if ( i1 < 0.0 ) continue;
f1 = sqrt(i1);
- i2 = lookup_intensity(ref2, h, k, l);
+
if ( i2 < 0.0 ) continue;
f2 = sqrt(i2);
f2 *= scale;
@@ -146,25 +161,32 @@ static double internal_r1_ignorenegs(const double *ref1, const double *ref2,
}
-static double internal_r1_negstozero(const double *ref1, const double *ref2,
- ReflItemList *items, double scale)
+static double internal_r1_negstozero(RefList *list1, RefList *list2,
+ double scale)
{
double top = 0.0;
double bot = 0.0;
- int i;
+ Reflection *refl1;
+ RefListIterator *iter;
- for ( i=0; i<num_items(items); i++ ) {
+ for ( refl1 = first_refl(list1, &iter);
+ refl1 != NULL;
+ refl1 = next_refl(refl1, iter) ) {
- double i1, f1, i2, f2;
- struct refl_item *it;
+ double i1, i2;
+ double f1, f2;
signed int h, k, l;
+ Reflection *refl2;
+
+ get_indices(refl1, &h, &k, &l);
+ refl2 = find_refl(list2, h, k, l);
+ if ( refl2 == NULL ) continue; /* No common reflection */
- it = get_item(items, i);
- h = it->h; k = it->k; l = it->l;
+ i1 = get_intensity(refl1);
+ i2 = get_intensity(refl2);
- 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;
@@ -177,24 +199,27 @@ static double internal_r1_negstozero(const double *ref1, const double *ref2,
}
-static double internal_r2(const double *ref1, const double *ref2,
- ReflItemList *items, double scale)
+static double internal_r2(RefList *list1, RefList *list2, double scale)
{
double top = 0.0;
double bot = 0.0;
- int i;
+ Reflection *refl1;
+ RefListIterator *iter;
- for ( i=0; i<num_items(items); i++ ) {
+ for ( refl1 = first_refl(list1, &iter);
+ refl1 != NULL;
+ refl1 = next_refl(refl1, iter) ) {
double i1, i2;
- struct refl_item *it;
signed int h, k, l;
+ Reflection *refl2;
- it = get_item(items, i);
- h = it->h; k = it->k; l = it->l;
+ get_indices(refl1, &h, &k, &l);
+ refl2 = find_refl(list2, h, k, l);
+ if ( refl2 == NULL ) continue; /* No common reflection */
- i1 = lookup_intensity(ref1, h, k, l);
- i2 = scale * lookup_intensity(ref2, h, k, l);
+ i1 = get_intensity(refl1);
+ i2 = scale * get_intensity(refl2);
top += pow(i1 - i2, 2.0);
bot += pow(i1, 2.0);
@@ -205,24 +230,27 @@ static double internal_r2(const double *ref1, const double *ref2,
}
-static double internal_r_i(const double *ref1, const double *ref2,
- ReflItemList *items, double scale)
+static double internal_r_i(RefList *list1, RefList *list2, double scale)
{
double top = 0.0;
double bot = 0.0;
- int i;
+ Reflection *refl1;
+ RefListIterator *iter;
- for ( i=0; i<num_items(items); i++ ) {
+ for ( refl1 = first_refl(list1, &iter);
+ refl1 != NULL;
+ refl1 = next_refl(refl1, iter) ) {
double i1, i2;
- struct refl_item *it;
signed int h, k, l;
+ Reflection *refl2;
- it = get_item(items, i);
- h = it->h; k = it->k; l = it->l;
+ get_indices(refl1, &h, &k, &l);
+ refl2 = find_refl(list2, h, k, l);
+ if ( refl2 == NULL ) continue; /* No common reflection */
- i1 = lookup_intensity(ref1, h, k, l);
- i2 = scale * lookup_intensity(ref2, h, k, l);
+ i1 = get_intensity(refl1);
+ i2 = scale * get_intensity(refl2);
top += fabs(i1-i2);
bot += fabs(i1);
@@ -233,24 +261,29 @@ static double internal_r_i(const double *ref1, const double *ref2,
}
-static double internal_rdiff_intensity(const double *ref1, const double *ref2,
- ReflItemList *items, double scale)
+static double internal_rdiff_intensity(RefList *list1, RefList *list2,
+ double scale)
{
double top = 0.0;
double bot = 0.0;
- int i;
+ Reflection *refl1;
+ RefListIterator *iter;
- for ( i=0; i<num_items(items); i++ ) {
+ for ( refl1 = first_refl(list1, &iter);
+ refl1 != NULL;
+ refl1 = next_refl(refl1, iter) ) {
double i1, i2;
- struct refl_item *it;
signed int h, k, l;
+ Reflection *refl2;
- it = get_item(items, i);
- h = it->h; k = it->k; l = it->l;
+ get_indices(refl1, &h, &k, &l);
+ refl2 = find_refl(list2, h, k, l);
+ if ( refl2 == NULL ) continue; /* No common reflection */
+
+ i1 = get_intensity(refl1);
+ i2 = get_intensity(refl2);
- i1 = lookup_intensity(ref1, h, k, l);
- i2 = lookup_intensity(ref2, h, k, l);
i2 *= scale;
top += fabs(i1 - i2);
@@ -262,25 +295,32 @@ static double internal_rdiff_intensity(const double *ref1, const double *ref2,
}
-static double internal_rdiff_negstozero(const double *ref1, const double *ref2,
- ReflItemList *items, double scale)
+static double internal_rdiff_negstozero(RefList *list1, RefList *list2,
+ double scale)
{
double top = 0.0;
double bot = 0.0;
- int i;
+ Reflection *refl1;
+ RefListIterator *iter;
- for ( i=0; i<num_items(items); i++ ) {
+ for ( refl1 = first_refl(list1, &iter);
+ refl1 != NULL;
+ refl1 = next_refl(refl1, iter) ) {
- double i1, i2, f1, f2;
- struct refl_item *it;
+ double i1, i2;
+ double f1, f2;
signed int h, k, l;
+ Reflection *refl2;
- it = get_item(items, i);
- h = it->h; k = it->k; l = it->l;
+ get_indices(refl1, &h, &k, &l);
+ refl2 = find_refl(list2, h, k, l);
+ if ( refl2 == NULL ) continue; /* No common reflection */
+
+ i1 = get_intensity(refl1);
+ i2 = get_intensity(refl2);
- 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;
@@ -293,26 +333,33 @@ static double internal_rdiff_negstozero(const double *ref1, const double *ref2,
}
-static double internal_rdiff_ignorenegs(const double *ref1, const double *ref2,
- ReflItemList *items, double scale)
+static double internal_rdiff_ignorenegs(RefList *list1, RefList *list2,
+ double scale)
{
double top = 0.0;
double bot = 0.0;
- int i;
+ Reflection *refl1;
+ RefListIterator *iter;
- for ( i=0; i<num_items(items); i++ ) {
+ for ( refl1 = first_refl(list1, &iter);
+ refl1 != NULL;
+ refl1 = next_refl(refl1, iter) ) {
- double i1, i2, f1, f2;
- struct refl_item *it;
+ double i1, i2;
+ double f1, f2;
signed int h, k, l;
+ Reflection *refl2;
- it = get_item(items, i);
- h = it->h; k = it->k; l = it->l;
+ get_indices(refl1, &h, &k, &l);
+ refl2 = find_refl(list2, h, k, l);
+ if ( refl2 == NULL ) continue; /* No common reflection */
+
+ i1 = get_intensity(refl1);
+ i2 = get_intensity(refl2);
- i1 = lookup_intensity(ref1, h, k, l);
if ( i1 < 0.0 ) continue;
f1 = sqrt(i1);
- i2 = lookup_intensity(ref2, h, k, l);
+
if ( i2 < 0.0 ) continue;
f2 = sqrt(i2);
f2 *= scale;
@@ -332,26 +379,21 @@ static double calc_r(double scale, void *params)
switch ( rp->fom) {
case R_1_ZERO :
- return internal_r1_negstozero(rp->ref1, rp->ref2,
- rp->items, scale);
+ return internal_r1_negstozero(rp->list1, rp->list2, scale);
case R_1_IGNORE :
- return internal_r1_ignorenegs(rp->ref1, rp->ref2,
- rp->items, scale);
+ return internal_r1_ignorenegs(rp->list1, rp->list2, scale);
case R_2 :
- return internal_r2(rp->ref1, rp->ref2, rp->items, scale);
+ return internal_r2(rp->list1, rp->list2, scale);
case R_1_I :
- return internal_r_i(rp->ref1, rp->ref2, rp->items, scale);
+ return internal_r_i(rp->list1, rp->list2, scale);
case R_DIFF_ZERO :
- return internal_rdiff_negstozero(rp->ref1, rp->ref2,
- rp->items, scale);
+ return internal_rdiff_negstozero(rp->list1, rp->list2,scale);
case R_DIFF_IGNORE :
- return internal_rdiff_ignorenegs(rp->ref1, rp->ref2,
- rp->items, scale);
+ return internal_rdiff_ignorenegs(rp->list1, rp->list2, scale);
case R_DIFF_INTENSITY :
- return internal_rdiff_intensity(rp->ref1, rp->ref2,
- rp->items, scale);
+ return internal_rdiff_intensity(rp->list1, rp->list2, scale);
}
ERROR("No such FoM!\n");
@@ -359,8 +401,8 @@ static double calc_r(double scale, void *params)
}
-static double r_minimised(const double *ref1, const double *ref2,
- ReflItemList *items, double *scalep, int fom)
+static double r_minimised(RefList *list1, RefList *list2,
+ double *scalep, int fom)
{
gsl_function F;
gsl_min_fminimizer *s;
@@ -369,9 +411,8 @@ static double r_minimised(const double *ref1, const double *ref2,
struct r_params rp;
int iter = 0;
- rp.ref1 = ref1;
- rp.ref2 = ref2;
- rp.items = items;
+ rp.list1 = list1;
+ rp.list2 = list2;
rp.fom = fom;
F.function = &calc_r;
@@ -385,12 +426,12 @@ static double r_minimised(const double *ref1, const double *ref2,
case R_1_IGNORE :
case R_DIFF_ZERO :
case R_DIFF_IGNORE :
- scale = stat_scale_sqrti(ref1, ref2, items);
+ scale = stat_scale_sqrti(list1, list2);
break;
case R_2 :
case R_1_I :
case R_DIFF_INTENSITY :
- scale = stat_scale_intensity(ref1, ref2, items);
+ scale = stat_scale_intensity(list1, list2);
break;
}
//STATUS("Initial scale factor estimate: %5.2e\n", scale);
@@ -429,77 +470,74 @@ static double r_minimised(const double *ref1, const double *ref2,
}
-double stat_r1_ignore(const double *ref1, const double *ref2,
- ReflItemList *items, double *scalep)
+double stat_r1_ignore(RefList *list1, RefList *list2, double *scalep)
{
- return r_minimised(ref1, ref2, items, scalep, R_1_IGNORE);
+ return r_minimised(list1, list2, scalep, R_1_IGNORE);
}
-double stat_r1_zero(const double *ref1, const double *ref2,
- ReflItemList *items, double *scalep)
+double stat_r1_zero(RefList *list1, RefList *list2, double *scalep)
{
- return r_minimised(ref1, ref2, items, scalep, R_1_ZERO);
+ return r_minimised(list1, list2, scalep, R_1_ZERO);
}
-double stat_r2(const double *ref1, const double *ref2,
- ReflItemList *items, double *scalep)
+double stat_r2(RefList *list1, RefList *list2, double *scalep)
{
- return r_minimised(ref1, ref2, items, scalep, R_2);
+ return r_minimised(list1, list2, scalep, R_2);
}
-double stat_r1_i(const double *ref1, const double *ref2,
- ReflItemList *items, double *scalep)
+double stat_r1_i(RefList *list1, RefList *list2, double *scalep)
{
- return r_minimised(ref1, ref2, items, scalep, R_1_I);
+ return r_minimised(list1, list2, scalep, R_1_I);
}
-double stat_rdiff_zero(const double *ref1, const double *ref2,
- ReflItemList *items, double *scalep)
+double stat_rdiff_zero(RefList *list1, RefList *list2, double *scalep)
{
- return r_minimised(ref1, ref2, items, scalep, R_DIFF_ZERO);
+ return r_minimised(list1, list2, scalep, R_DIFF_ZERO);
}
-double stat_rdiff_ignore(const double *ref1, const double *ref2,
- ReflItemList *items, double *scalep)
+double stat_rdiff_ignore(RefList *list1, RefList *list2, double *scalep)
{
- return r_minimised(ref1, ref2, items, scalep, R_DIFF_IGNORE);
+ return r_minimised(list1, list2, scalep, R_DIFF_IGNORE);
}
-double stat_rdiff_intensity(const double *ref1, const double *ref2,
- ReflItemList *items, double *scalep)
+double stat_rdiff_intensity(RefList *list1, RefList *list2, double *scalep)
{
- return r_minimised(ref1, ref2, items, scalep, R_DIFF_INTENSITY);
+ return r_minimised(list1, list2, scalep, R_DIFF_INTENSITY);
}
-double stat_pearson_i(const double *ref1, const double *ref2,
- ReflItemList *items)
+
+double stat_pearson_i(RefList *list1, RefList *list2)
{
double *vec1, *vec2;
- int i = 0;
- int ni = num_items(items);
+ int ni = num_reflections(list1) + num_reflections(list2);
double val;
int nacc = 0;
+ Reflection *refl1;
+ RefListIterator *iter;
vec1 = malloc(ni*sizeof(double));
vec2 = malloc(ni*sizeof(double));
- for ( i=0; i<ni; i++ ) {
+ for ( refl1 = first_refl(list1, &iter);
+ refl1 != NULL;
+ refl1 = next_refl(refl1, iter) ) {
double i1, i2;
- struct refl_item *it;
signed int h, k, l;
+ Reflection *refl2;
- it = get_item(items, i);
- h = it->h; k = it->k; l = it->l;
+ get_indices(refl1, &h, &k, &l);
+ refl2 = find_refl(list2, h, k, l);
+ if ( refl2 == NULL ) continue; /* No common reflection */
- i1 = lookup_intensity(ref1, h, k, l);
- i2 = lookup_intensity(ref2, h, k, l);
+ i1 = get_intensity(refl1);
+ i2 = get_intensity(refl2);
vec1[nacc] = i1;
vec2[nacc] = i2;
@@ -514,40 +552,42 @@ double stat_pearson_i(const double *ref1, const double *ref2,
}
-double stat_pearson_f_ignore(const double *ref1, const double *ref2,
- ReflItemList *items)
+double stat_pearson_f_ignore(RefList *list1, RefList *list2)
{
double *vec1, *vec2;
- int i = 0;
- int ni = num_items(items);
+ int ni = num_reflections(list1) + num_reflections(list2);
double val;
int nacc = 0;
+ Reflection *refl1;
+ RefListIterator *iter;
vec1 = malloc(ni*sizeof(double));
vec2 = malloc(ni*sizeof(double));
- for ( i=0; i<ni; i++ ) {
+ for ( refl1 = first_refl(list1, &iter);
+ refl1 != NULL;
+ refl1 = next_refl(refl1, iter) ) {
- double i1, i2, f1, f2;
- struct refl_item *it;
+ double i1, i2;
+ double f1, f2;
signed int h, k, l;
+ Reflection *refl2;
int ig = 0;
- it = get_item(items, i);
- h = it->h; k = it->k; l = it->l;
+ get_indices(refl1, &h, &k, &l);
+ refl2 = find_refl(list2, h, k, l);
+ if ( refl2 == NULL ) continue; /* No common reflection */
+
+ i1 = get_intensity(refl1);
+ i2 = get_intensity(refl2);
- i1 = lookup_intensity(ref1, h, k, l);
- if ( i1 < 0.0 ) {
- ig=1;
- }
+ if ( i1 < 0.0 ) ig = 1;
f1 = sqrt(i1);
- i2 = lookup_intensity(ref2, h, k, l);
- if ( i2 < 0.0 ) {
- ig=1;
- }
+
+ if ( i2 < 0.0 ) ig = 1;
f2 = sqrt(i2);
- if ( ig ) continue;
+ if ( ig ) continue;
vec1[nacc] = f1;
vec2[nacc] = f2;
@@ -563,30 +603,35 @@ double stat_pearson_f_ignore(const double *ref1, const double *ref2,
}
-double stat_pearson_f_zero(const double *ref1, const double *ref2,
- ReflItemList *items)
+double stat_pearson_f_zero(RefList *list1, RefList *list2)
{
double *vec1, *vec2;
- int i = 0;
- int ni = num_items(items);
+ int ni = num_reflections(list1) + num_reflections(list2);
double val;
int nacc = 0;
+ Reflection *refl1;
+ RefListIterator *iter;
vec1 = malloc(ni*sizeof(double));
vec2 = malloc(ni*sizeof(double));
- for ( i=0; i<ni; i++ ) {
+ for ( refl1 = first_refl(list1, &iter);
+ refl1 != NULL;
+ refl1 = next_refl(refl1, iter) ) {
- double i1, i2, f1, f2;
- struct refl_item *it;
+ double i1, i2;
+ double f1, f2;
signed int h, k, l;
+ Reflection *refl2;
+
+ get_indices(refl1, &h, &k, &l);
+ refl2 = find_refl(list2, h, k, l);
+ if ( refl2 == NULL ) continue; /* No common reflection */
- it = get_item(items, i);
- h = it->h; k = it->k; l = it->l;
+ i1 = get_intensity(refl1);
+ i2 = get_intensity(refl2);
- 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;
vec1[nacc] = f1;
generated by cgit v1.2.3 (git 2.25.1) at 2024-11-05 20:03:47 +0000