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-rw-r--r--src/statistics.c201
1 files changed, 117 insertions, 84 deletions
diff --git a/src/statistics.c b/src/statistics.c
index d9652ece..7990672d 100644
--- a/src/statistics.c
+++ b/src/statistics.c
@@ -38,7 +38,7 @@
struct r_params {
RefList *list1;
- double *arr2;
+ RefList *list2;
int fom; /* Which FoM to use (see the enum just below) */
};
@@ -54,9 +54,9 @@ enum {
/* Return the least squares optimal scaling factor when comparing intensities.
- * list1,arr2 are the two intensity lists to compare.
+ * list1,list2 are the two intensity lists to compare.
*/
-double stat_scale_intensity(RefList *list1, double *arr2)
+double stat_scale_intensity(RefList *list1, RefList *list2)
{
double top = 0.0;
double bot = 0.0;
@@ -65,15 +65,18 @@ double stat_scale_intensity(RefList *list1, double *arr2)
for ( refl1 = first_refl(list1, &iter);
refl1 != NULL;
- refl1 = next_refl(refl1, iter) ) {
-
+ refl1 = next_refl(refl1, iter) )
+ {
double i1, i2;
signed int h, k, l;
+ Reflection *refl2;
get_indices(refl1, &h, &k, &l);
- i2 = lookup_intensity(arr2, 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);
top += i1 * i2;
bot += i2 * i2;
@@ -87,10 +90,10 @@ double stat_scale_intensity(RefList *list1, double *arr2)
/* Return the least squares optimal scaling factor when comparing the square
* roots of the intensities (i.e. one approximation to the structure factor
* moduli).
- * list1,arr2 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).
*/
-static double stat_scale_sqrti(RefList *list1, double *arr2)
+static double stat_scale_sqrti(RefList *list1, RefList *list2)
{
double top = 0.0;
double bot = 0.0;
@@ -99,16 +102,19 @@ static double stat_scale_sqrti(RefList *list1, double *arr2)
for ( refl1 = first_refl(list1, &iter);
refl1 != NULL;
- refl1 = next_refl(refl1, iter) ) {
-
+ refl1 = next_refl(refl1, iter) )
+ {
double i1, i2;
double f1, f2;
signed int h, k, l;
+ Reflection *refl2;
get_indices(refl1, &h, &k, &l);
- i2 = lookup_intensity(arr2, 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);
if ( i1 < 0.0 ) continue;
f1 = sqrt(i1);
@@ -125,7 +131,7 @@ static double stat_scale_sqrti(RefList *list1, double *arr2)
}
-static double internal_r1_ignorenegs(RefList *list1, double *arr2,
+static double internal_r1_ignorenegs(RefList *list1, RefList *list2,
double scale)
{
double top = 0.0;
@@ -135,16 +141,19 @@ static double internal_r1_ignorenegs(RefList *list1, double *arr2,
for ( refl1 = first_refl(list1, &iter);
refl1 != NULL;
- refl1 = next_refl(refl1, iter) ) {
-
+ refl1 = next_refl(refl1, iter) )
+ {
double i1, i2;
double f1, f2;
signed int h, k, l;
+ Reflection *refl2;
get_indices(refl1, &h, &k, &l);
- i2 = lookup_intensity(arr2, 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);
if ( i1 < 0.0 ) continue;
f1 = sqrt(i1);
@@ -162,7 +171,7 @@ static double internal_r1_ignorenegs(RefList *list1, double *arr2,
}
-static double internal_r1_negstozero(RefList *list1, double *arr2,
+static double internal_r1_negstozero(RefList *list1, RefList *list2,
double scale)
{
double top = 0.0;
@@ -172,16 +181,19 @@ static double internal_r1_negstozero(RefList *list1, double *arr2,
for ( refl1 = first_refl(list1, &iter);
refl1 != NULL;
- refl1 = next_refl(refl1, iter) ) {
-
+ refl1 = next_refl(refl1, iter) )
+ {
double i1, i2;
double f1, f2;
signed int h, k, l;
+ Reflection *refl2;
get_indices(refl1, &h, &k, &l);
- i2 = lookup_intensity(arr2, 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);
f1 = i1 > 0.0 ? sqrt(i1) : 0.0;
@@ -197,7 +209,7 @@ static double internal_r1_negstozero(RefList *list1, double *arr2,
}
-static double internal_r2(RefList *list1, double *arr2, double scale)
+static double internal_r2(RefList *list1, RefList *list2, double scale)
{
double top = 0.0;
double bot = 0.0;
@@ -206,15 +218,19 @@ static double internal_r2(RefList *list1, double *arr2, double scale)
for ( refl1 = first_refl(list1, &iter);
refl1 != NULL;
- refl1 = next_refl(refl1, iter) ) {
-
+ refl1 = next_refl(refl1, iter) )
+ {
double i1, i2;
signed int h, k, l;
+ Reflection *refl2;
get_indices(refl1, &h, &k, &l);
- i2 = lookup_intensity(arr2, 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);
+
i2 *= scale;
top += pow(i1 - i2, 2.0);
@@ -226,7 +242,7 @@ static double internal_r2(RefList *list1, double *arr2, double scale)
}
-static double internal_r_i(RefList *list1, double *arr2, double scale)
+static double internal_r_i(RefList *list1, RefList *list2, double scale)
{
double top = 0.0;
double bot = 0.0;
@@ -235,15 +251,18 @@ static double internal_r_i(RefList *list1, double *arr2, double scale)
for ( refl1 = first_refl(list1, &iter);
refl1 != NULL;
- refl1 = next_refl(refl1, iter) ) {
-
+ refl1 = next_refl(refl1, iter) )
+ {
double i1, i2;
signed int h, k, l;
+ Reflection *refl2;
get_indices(refl1, &h, &k, &l);
- i2 = lookup_intensity(arr2, 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);
i2 *= scale;
top += fabs(i1-i2);
@@ -255,7 +274,7 @@ static double internal_r_i(RefList *list1, double *arr2, double scale)
}
-static double internal_rdiff_intensity(RefList *list1, double *arr2,
+static double internal_rdiff_intensity(RefList *list1, RefList *list2,
double scale)
{
double top = 0.0;
@@ -265,16 +284,18 @@ static double internal_rdiff_intensity(RefList *list1, double *arr2,
for ( refl1 = first_refl(list1, &iter);
refl1 != NULL;
- refl1 = next_refl(refl1, iter) ) {
-
+ refl1 = next_refl(refl1, iter) )
+ {
double i1, i2;
signed int h, k, l;
+ Reflection *refl2;
get_indices(refl1, &h, &k, &l);
- i2 = lookup_intensity(arr2, 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);
i2 *= scale;
top += fabs(i1 - i2);
@@ -286,7 +307,7 @@ static double internal_rdiff_intensity(RefList *list1, double *arr2,
}
-static double internal_rdiff_negstozero(RefList *list1, double *arr2,
+static double internal_rdiff_negstozero(RefList *list1, RefList *list2,
double scale)
{
double top = 0.0;
@@ -296,16 +317,19 @@ static double internal_rdiff_negstozero(RefList *list1, double *arr2,
for ( refl1 = first_refl(list1, &iter);
refl1 != NULL;
- refl1 = next_refl(refl1, iter) ) {
-
+ refl1 = next_refl(refl1, iter) )
+ {
double i1, i2;
double f1, f2;
signed int h, k, l;
+ Reflection *refl2;
get_indices(refl1, &h, &k, &l);
- i2 = lookup_intensity(arr2, 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);
f1 = i1 > 0.0 ? sqrt(i1) : 0.0;
@@ -321,7 +345,7 @@ static double internal_rdiff_negstozero(RefList *list1, double *arr2,
}
-static double internal_rdiff_ignorenegs(RefList *list1, double *arr2,
+static double internal_rdiff_ignorenegs(RefList *list1, RefList *list2,
double scale)
{
double top = 0.0;
@@ -331,16 +355,19 @@ static double internal_rdiff_ignorenegs(RefList *list1, double *arr2,
for ( refl1 = first_refl(list1, &iter);
refl1 != NULL;
- refl1 = next_refl(refl1, iter) ) {
-
+ refl1 = next_refl(refl1, iter) )
+ {
double i1, i2;
double f1, f2;
signed int h, k, l;
+ Reflection *refl2;
get_indices(refl1, &h, &k, &l);
- i2 = lookup_intensity(arr2, 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);
if ( i1 < 0.0 ) continue;
f1 = sqrt(i1);
@@ -362,23 +389,23 @@ static double calc_r(double scale, void *params)
{
struct r_params *rp = params;
- switch ( rp->fom) {
+ switch ( rp->fom ) {
case R_1_ZERO :
- return internal_r1_negstozero(rp->list1, rp->arr2, scale);
+ return internal_r1_negstozero(rp->list1, rp->list2, scale);
case R_1_IGNORE :
- return internal_r1_ignorenegs(rp->list1, rp->arr2, scale);
+ return internal_r1_ignorenegs(rp->list1, rp->list2, scale);
case R_2 :
- return internal_r2(rp->list1, rp->arr2, scale);
+ return internal_r2(rp->list1, rp->list2, scale);
case R_1_I :
- return internal_r_i(rp->list1, rp->arr2, scale);
+ return internal_r_i(rp->list1, rp->list2, scale);
case R_DIFF_ZERO :
- return internal_rdiff_negstozero(rp->list1, rp->arr2,scale);
+ return internal_rdiff_negstozero(rp->list1, rp->list2,scale);
case R_DIFF_IGNORE :
- return internal_rdiff_ignorenegs(rp->list1, rp->arr2, scale);
+ return internal_rdiff_ignorenegs(rp->list1, rp->list2, scale);
case R_DIFF_INTENSITY :
- return internal_rdiff_intensity(rp->list1, rp->arr2, scale);
+ return internal_rdiff_intensity(rp->list1, rp->list2, scale);
}
ERROR("No such FoM!\n");
@@ -386,7 +413,7 @@ static double calc_r(double scale, void *params)
}
-static double r_minimised(RefList *list1, double *arr2, double *scalep, int fom,
+static double r_minimised(RefList *list1, RefList *list2, double *scalep, int fom,
int u)
{
gsl_function F;
@@ -397,7 +424,7 @@ static double r_minimised(RefList *list1, double *arr2, double *scalep, int fom,
int iter = 0;
rp.list1 = list1;
- rp.arr2 = arr2;
+ rp.list2 = list2;
rp.fom = fom;
if ( u ) {
@@ -417,12 +444,12 @@ static double r_minimised(RefList *list1, double *arr2, double *scalep, int fom,
case R_1_IGNORE :
case R_DIFF_ZERO :
case R_DIFF_IGNORE :
- scale = stat_scale_sqrti(list1, arr2);
+ scale = stat_scale_sqrti(list1, list2);
break;
case R_2 :
case R_1_I :
case R_DIFF_INTENSITY :
- scale = stat_scale_intensity(list1, arr2);
+ scale = stat_scale_intensity(list1, list2);
break;
}
//STATUS("Initial scale factor estimate: %5.2e\n", scale);
@@ -466,49 +493,49 @@ static double r_minimised(RefList *list1, double *arr2, double *scalep, int fom,
}
-double stat_r1_ignore(RefList *list1, double *arr2, double *scalep, int u)
+double stat_r1_ignore(RefList *list1, RefList *list2, double *scalep, int u)
{
- return r_minimised(list1, arr2, scalep, R_1_IGNORE, u);
+ return r_minimised(list1, list2, scalep, R_1_IGNORE, u);
}
-double stat_r1_zero(RefList *list1, double *arr2, double *scalep, int u)
+double stat_r1_zero(RefList *list1, RefList *list2, double *scalep, int u)
{
- return r_minimised(list1, arr2, scalep, R_1_ZERO, u);
+ return r_minimised(list1, list2, scalep, R_1_ZERO, u);
}
-double stat_r2(RefList *list1, double *arr2, double *scalep, int u)
+double stat_r2(RefList *list1, RefList *list2, double *scalep, int u)
{
- return r_minimised(list1, arr2, scalep, R_2, u);
+ return r_minimised(list1, list2, scalep, R_2, u);
}
-double stat_r1_i(RefList *list1, double *arr2, double *scalep, int u)
+double stat_r1_i(RefList *list1, RefList *list2, double *scalep, int u)
{
- return r_minimised(list1, arr2, scalep, R_1_I, u);
+ return r_minimised(list1, list2, scalep, R_1_I, u);
}
-double stat_rdiff_zero(RefList *list1, double *arr2, double *scalep, int u)
+double stat_rdiff_zero(RefList *list1, RefList *list2, double *scalep, int u)
{
- return r_minimised(list1, arr2, scalep, R_DIFF_ZERO, u);
+ return r_minimised(list1, list2, scalep, R_DIFF_ZERO, u);
}
-double stat_rdiff_ignore(RefList *list1, double *arr2, double *scalep, int u)
+double stat_rdiff_ignore(RefList *list1, RefList *list2, double *scalep, int u)
{
- return r_minimised(list1, arr2, scalep, R_DIFF_IGNORE, u);
+ return r_minimised(list1, list2, scalep, R_DIFF_IGNORE, u);
}
-double stat_rdiff_intensity(RefList *list1, double *arr2, double *scalep, int u)
+double stat_rdiff_intensity(RefList *list1, RefList *list2, double *scalep, int u)
{
- return r_minimised(list1, arr2, scalep, R_DIFF_INTENSITY, u);
+ return r_minimised(list1, list2, scalep, R_DIFF_INTENSITY, u);
}
-double stat_pearson_i(RefList *list1, double *arr2)
+double stat_pearson_i(RefList *list1, RefList *list2)
{
double *vec1, *vec2;
int ni = num_reflections(list1);
@@ -522,15 +549,18 @@ double stat_pearson_i(RefList *list1, double *arr2)
for ( refl1 = first_refl(list1, &iter);
refl1 != NULL;
- refl1 = next_refl(refl1, iter) ) {
-
+ refl1 = next_refl(refl1, iter) )
+ {
double i1, i2;
signed int h, k, l;
+ Reflection *refl2;
get_indices(refl1, &h, &k, &l);
- i2 = lookup_intensity(arr2, 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);
vec1[nacc] = i1;
vec2[nacc] = i2;
@@ -545,7 +575,7 @@ double stat_pearson_i(RefList *list1, double *arr2)
}
-double stat_pearson_f_ignore(RefList *list1, double *arr2)
+double stat_pearson_f_ignore(RefList *list1, RefList *list2)
{
double *vec1, *vec2;
int ni = num_reflections(list1);
@@ -559,26 +589,26 @@ double stat_pearson_f_ignore(RefList *list1, double *arr2)
for ( refl1 = first_refl(list1, &iter);
refl1 != NULL;
- refl1 = next_refl(refl1, iter) ) {
-
+ refl1 = next_refl(refl1, iter) )
+ {
double i1, i2;
double f1, f2;
signed int h, k, l;
- int ig = 0;
+ Reflection *refl2;
get_indices(refl1, &h, &k, &l);
- i2 = lookup_intensity(arr2, 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);
- if ( i1 < 0.0 ) ig = 1;
- f1 = sqrt(i1);
+ if ( i1 < 0.0 ) continue;
+ if ( i2 < 0.0 ) continue;
- if ( i2 < 0.0 ) ig = 1;
+ f1 = sqrt(i1);
f2 = sqrt(i2);
- if ( ig ) continue;
-
vec1[nacc] = f1;
vec2[nacc] = f2;
nacc++;
@@ -593,7 +623,7 @@ double stat_pearson_f_ignore(RefList *list1, double *arr2)
}
-double stat_pearson_f_zero(RefList *list1, double *arr2)
+double stat_pearson_f_zero(RefList *list1, RefList *list2)
{
double *vec1, *vec2;
int ni = num_reflections(list1);
@@ -607,16 +637,19 @@ double stat_pearson_f_zero(RefList *list1, double *arr2)
for ( refl1 = first_refl(list1, &iter);
refl1 != NULL;
- refl1 = next_refl(refl1, iter) ) {
-
+ refl1 = next_refl(refl1, iter) )
+ {
double i1, i2;
double f1, f2;
signed int h, k, l;
+ Reflection *refl2;
get_indices(refl1, &h, &k, &l);
- i2 = lookup_intensity(arr2, 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);
f1 = i1 > 0.0 ? sqrt(i1) : 0.0;
f2 = i2 > 0.0 ? sqrt(i2) : 0.0;
generated by cgit v1.2.3 (git 2.25.1) at 2024-11-08 21:01:20 +0000