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authorThomas White <taw@physics.org>2013-07-30 11:46:38 +0200
committerThomas White <taw@physics.org>2013-07-31 17:09:35 +0200
commit872fe94e12f7d8dca3abfa60559919fadbe60181 (patch)
treef2987544a20f0e8256ae934ef666127a80e1bbad
parenta8b646119996c297fbdb7e044c776d7bf4fef21a (diff)
Revert refinement step if too many reflections are lost
-rw-r--r--libcrystfel/src/geometry.c48
-rw-r--r--libcrystfel/src/geometry.h2
-rw-r--r--src/post-refinement.c55
-rw-r--r--src/post-refinement.h3
4 files changed, 91 insertions, 17 deletions
diff --git a/libcrystfel/src/geometry.c b/libcrystfel/src/geometry.c
index 744c13ea..c6ae1f63 100644
--- a/libcrystfel/src/geometry.c
+++ b/libcrystfel/src/geometry.c
@@ -380,7 +380,8 @@ static void set_unity_partialities(Crystal *cryst)
/* Calculate partialities and apply them to the image's reflections */
-void update_partialities(Crystal *cryst, PartialityModel pmodel)
+void update_partialities_2(Crystal *cryst, PartialityModel pmodel,
+ int *n_gained, int *n_lost)
{
Reflection *refl;
RefListIterator *iter;
@@ -420,26 +421,45 @@ void update_partialities(Crystal *cryst, PartialityModel pmodel)
vals = check_reflection(image, cryst, h, k, l, xl, yl, zl);
if ( vals == NULL ) {
- set_redundancy(refl, 0);
- continue;
- }
- set_redundancy(refl, 1);
- /* Transfer partiality stuff */
- get_partial(vals, &r1, &r2, &p, &clamp1, &clamp2);
- set_partial(refl, r1, r2, p, clamp1, clamp2);
- L = get_lorentz(vals);
- set_lorentz(refl, L);
+ if ( get_redundancy(refl) != 0 ) {
+ (*n_lost)++;
+ set_redundancy(refl, 0);
+ }
+
+ } else {
+
+ if ( get_redundancy(refl) == 0 ) {
+ (*n_gained)++;
+ set_redundancy(refl, 1);
+ }
- /* Transfer detector location */
- get_detector_pos(vals, &x, &y);
- set_detector_pos(refl, 0.0, x, y);
+ /* Transfer partiality stuff */
+ get_partial(vals, &r1, &r2, &p, &clamp1, &clamp2);
+ set_partial(refl, r1, r2, p, clamp1, clamp2);
+ L = get_lorentz(vals);
+ set_lorentz(refl, L);
+
+ /* Transfer detector location */
+ get_detector_pos(vals, &x, &y);
+ set_detector_pos(refl, 0.0, x, y);
+
+ reflection_free(vals);
+
+ }
- reflection_free(vals);
}
}
+void update_partialities(Crystal *cryst, PartialityModel pmodel)
+{
+ int n_gained = 0;
+ int n_lost = 0;
+ update_partialities_2(cryst, pmodel, &n_gained, &n_lost);
+}
+
+
void polarisation_correction(RefList *list, UnitCell *cell, struct image *image)
{
Reflection *refl;
diff --git a/libcrystfel/src/geometry.h b/libcrystfel/src/geometry.h
index a6708b2d..bceb97e0 100644
--- a/libcrystfel/src/geometry.h
+++ b/libcrystfel/src/geometry.h
@@ -63,6 +63,8 @@ extern RefList *find_intersections(struct image *image, Crystal *cryst);
extern RefList *select_intersections(struct image *image, Crystal *cryst);
extern void update_partialities(Crystal *cryst, PartialityModel pmodel);
+extern void update_partialities_2(Crystal *cryst, PartialityModel pmodel,
+ int *n_gained, int *n_lost);
extern void polarisation_correction(RefList *list, UnitCell *cell,
struct image *image);
diff --git a/src/post-refinement.c b/src/post-refinement.c
index cbb4e5b5..1293b249 100644
--- a/src/post-refinement.c
+++ b/src/post-refinement.c
@@ -567,10 +567,47 @@ static double guide_dev(Crystal *cr, const RefList *full)
}
+static Crystal *backup_crystal(Crystal *cr)
+{
+ Crystal *b;
+
+ b = crystal_new();
+ crystal_set_cell(b, cell_new_from_cell(crystal_get_cell(cr)));
+
+ return b;
+}
+
+
+static void revert_crystal(Crystal *cr, Crystal *backup)
+{
+ double asx, asy, asz;
+ double bsx, bsy, bsz;
+ double csx, csy, csz;
+
+ cell_get_reciprocal(crystal_get_cell(backup),
+ &asx, &asy, &asz,
+ &bsx, &bsy, &bsz,
+ &csx, &csy, &csz);
+
+ cell_set_reciprocal(crystal_get_cell(cr),
+ asx, asy, asz,
+ bsx, bsy, bsz,
+ csx, csy, csz);
+}
+
+
+static void free_backup_crystal(Crystal *cr)
+{
+ cell_free(crystal_get_cell(cr));
+ crystal_free(cr);
+}
+
+
void pr_refine(Crystal *cr, const RefList *full, PartialityModel pmodel)
{
double max_shift, dev;
int i;
+ Crystal *backup;
const int verbose = 0;
if ( verbose ) {
@@ -580,6 +617,8 @@ void pr_refine(Crystal *cr, const RefList *full, PartialityModel pmodel)
dev);
}
+ backup = backup_crystal(cr);
+
i = 0;
crystal_set_user_flag(cr, 0);
do {
@@ -588,21 +627,33 @@ void pr_refine(Crystal *cr, const RefList *full, PartialityModel pmodel)
double bsx, bsy, bsz;
double csx, csy, csz;
double dev;
+ int n_total;
+ int n_gained = 0;
+ int n_lost = 0;
+ n_total = num_reflections(crystal_get_reflections(cr));
cell_get_reciprocal(crystal_get_cell(cr), &asx, &asy, &asz,
&bsx, &bsy, &bsz, &csx, &csy, &csz);
max_shift = pr_iterate(cr, full, pmodel);
- update_partialities(cr, pmodel);
+ update_partialities_2(cr, pmodel, &n_gained, &n_lost);
if ( verbose ) {
dev = guide_dev(cr, full);
STATUS("PR Iteration %2i: max shift = %10.2f"
- " dev = %10.5e\n", i+1, max_shift, dev);
+ " dev = %10.5e, %i gained, %i lost, %i total\n",
+ i+1, max_shift, dev, n_gained, n_lost, n_total);
+ }
+
+ if ( 10*n_lost > n_total ) {
+ revert_crystal(cr, backup);
+ crystal_set_user_flag(cr, 1);
}
i++;
} while ( (max_shift > 50.0) && (i < MAX_CYCLES) );
+
+ free_backup_crystal(backup);
}
diff --git a/src/post-refinement.h b/src/post-refinement.h
index f565a880..5e0c184f 100644
--- a/src/post-refinement.h
+++ b/src/post-refinement.h
@@ -43,7 +43,8 @@
#include "geometry.h"
-/* Refineable parameters */
+/* Refineable parameters.
+ * Don't forget to add new things to backup_crystal() et al.! */
enum {
REF_ASX,
REF_ASY,