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-rw-r--r--src/intensities.c152
1 files changed, 97 insertions, 55 deletions
diff --git a/src/intensities.c b/src/intensities.c
index 86f3de1..c933d3e 100644
--- a/src/intensities.c
+++ b/src/intensities.c
@@ -21,13 +21,99 @@
#include "utils.h"
#include "basis.h"
+/* Add a Friedel equivalent if missing, otherwise set the
+ * intensities of both equivalents to the larger intensity */
+static void intensity_friedelise(Reflection *ref, ReflectionList *list,
+ int *n_fried)
+{
+ Reflection *equiv;
+
+ equiv = reflectionlist_find(list, -ref->h, -ref->k, -ref->l);
+
+ /* Friedel equivalent exists? */
+ if ( equiv == NULL ) {
+
+ /* No, add it */
+ equiv = reflection_add(list, -ref->x, -ref->y, -ref->z,
+ ref->intensity, REFLECTION_GENERATED);
+
+ equiv->h = -ref->h;
+ equiv->k = -ref->k;
+ equiv->l = -ref->l;
+
+ (*n_fried)++;
+
+ } else {
+
+ /* Yes, use largest intensity */
+ if ( equiv->intensity > ref->intensity )
+ ref->intensity = equiv->intensity;
+ else
+ equiv->intensity = ref->intensity;
+
+ }
+}
+
+static void intensity_measure(signed int h, signed int k, signed int l,
+ ImageFeature *feature, ReflectionList *list,
+ double *max,
+ int *n_meas, int *n_dupl, int *n_fried)
+{
+ if ( (h!=0) || (k!=0) || (l!=0) ) {
+
+ double intensity;
+ Reflection *ref;
+
+ intensity = feature->partner->intensity;
+
+ ref = reflectionlist_find(list, h, k, l);
+
+ /* Do we already have a value for this reflection? */
+ if ( ref == NULL ) {
+
+ /* No, add it */
+ ref = reflection_add(list,
+ feature->reflection->x,
+ feature->reflection->y,
+ feature->reflection->z,
+ intensity, REFLECTION_GENERATED);
+
+ ref->h = h;
+ ref->k = k;
+ ref->l = l;
+
+ if ( intensity > *max ) *max = intensity;
+
+ (*n_meas)++;
+
+ } else {
+
+ /* Yes, record only if the new value is larger */
+ if ( intensity > ref->intensity ) {
+
+ ref->x = feature->reflection->x;
+ ref->y = feature->reflection->y;
+ ref->z = feature->reflection->z;
+ ref->intensity = intensity;
+
+ }
+
+ (*n_dupl)++;
+
+ }
+
+ intensity_friedelise(ref, list, n_fried);
+
+ }
+}
+
/* Extract integrated reflection intensities by estimating the spike function
* based on the observed intensity and the calculated excitation error from
* the lattice refinement. Easy. */
void intensities_extract(ControlContext *ctx)
{
int i, j;
- int n_meas, n_dupl, n_notf;
+ int n_meas, n_dupl, n_notf, n_fried;
double max;
Reflection *reflection;
@@ -40,16 +126,19 @@ void intensities_extract(ControlContext *ctx)
n_meas = 0;
n_dupl = 0;
n_notf = 0;
+ n_fried = 0;
max = 0;
for ( i=0; i<ctx->images->n_images; i++ ) {
ImageRecord *image;
+ /* Reproject this pattern, if necessary */
image = &ctx->images->images[i];
if ( image->rflist == NULL )
image->rflist = reproject_get_reflections(image,
ctx->cell_lattice);
+ /* For each reprojected feature */
for ( j=0; j<image->rflist->n_features; j++ ) {
ImageFeature *feature;
@@ -61,61 +150,13 @@ void intensities_extract(ControlContext *ctx)
k = feature->reflection->k;
l = feature->reflection->l;
- if ( feature->partner != NULL ) {
-
- if ( (h!=0) || (k!=0) || (l!=0) ) {
-
- double intensity;
- Reflection *ref;
-
- intensity = feature->partner->intensity;
-
- ref = reflectionlist_find(
- ctx->integrated, h, k, l);
-
- if ( ref == NULL ) {
-
- Reflection *new;
-
- new = reflection_add(
- ctx->integrated,
- feature->reflection->x,
- feature->reflection->y,
- feature->reflection->z,
- intensity,
- REFLECTION_GENERATED);
-
- new->h = h;
- new->k = k;
- new->l = l;
-
- if ( intensity > max )
- max = intensity;
-
- n_meas++;
-
- } else {
-
- if ( intensity > ref->intensity ) {
-
- ref->x = feature->reflection->x;
- ref->y = feature->reflection->y;
- ref->z = feature->reflection->z;
- ref->intensity = intensity;
-
- }
-
- n_dupl++;
-
- }
-
- }
-
- } else {
- //printf("IN: %3i %3i %3i not found\n", h, k, l);
+ /* Corresponds to a measured reflection? */
+ if ( feature->partner != NULL )
+ intensity_measure(h, k, l, feature,
+ ctx->integrated, &max,
+ &n_meas, &n_dupl, &n_fried);
+ else
n_notf++;
- }
-
}
}
@@ -129,6 +170,7 @@ void intensities_extract(ControlContext *ctx)
printf("IN: %5i intensities measured\n", n_meas);
printf("IN: %5i duplicated measurements\n", n_dupl);
+ printf("IN: %5i reflections generated by Friedel's law\n", n_fried);
printf("IN: %5i predicted reflections not found\n", n_notf);
}