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authorThomas White <taw@physics.org>2013-08-15 10:41:47 +0200
committerThomas White <taw@physics.org>2013-09-13 14:31:31 +0200
commit620d8f4c8a9e1805594a9240550f383b27368543 (patch)
tree55c9478ce68096bf8ca638f1e9d99a1b9c81ab95 /libcrystfel
parentf56ec1433c41a23fd2f476069876477961bfc0c6 (diff)
Stop PR when mean change in partiality is small
Diffstat (limited to 'libcrystfel')
-rw-r--r--libcrystfel/src/geometry.c16
-rw-r--r--libcrystfel/src/geometry.h3
2 files changed, 16 insertions, 3 deletions
diff --git a/libcrystfel/src/geometry.c b/libcrystfel/src/geometry.c
index c6ae1f63..9ca6262c 100644
--- a/libcrystfel/src/geometry.c
+++ b/libcrystfel/src/geometry.c
@@ -381,7 +381,7 @@ static void set_unity_partialities(Crystal *cryst)
/* Calculate partialities and apply them to the image's reflections */
void update_partialities_2(Crystal *cryst, PartialityModel pmodel,
- int *n_gained, int *n_lost)
+ int *n_gained, int *n_lost, double *mean_p_change)
{
Reflection *refl;
RefListIterator *iter;
@@ -389,6 +389,8 @@ void update_partialities_2(Crystal *cryst, PartialityModel pmodel,
double bsx, bsy, bsz;
double csx, csy, csz;
struct image *image = crystal_get_image(cryst);
+ double total_p_change = 0.0;
+ int n = 0;
if ( pmodel == PMODEL_UNITY ) {
/* It isn't strictly necessary to set the partialities to 1,
@@ -410,8 +412,10 @@ void update_partialities_2(Crystal *cryst, PartialityModel pmodel,
double xl, yl, zl;
signed int h, k, l;
int clamp1, clamp2;
+ double old_p;
get_symmetric_indices(refl, &h, &k, &l);
+ old_p = get_partiality(refl);
/* Get the coordinates of the reciprocal lattice point */
xl = h*asx + k*bsx + l*csx;
@@ -446,17 +450,25 @@ void update_partialities_2(Crystal *cryst, PartialityModel pmodel,
reflection_free(vals);
+ total_p_change += fabs(p - old_p);
+ n++;
+
}
}
+
+ *mean_p_change = total_p_change / n;
}
+/* Wrapper to maintain API compatibility */
void update_partialities(Crystal *cryst, PartialityModel pmodel)
{
int n_gained = 0;
int n_lost = 0;
- update_partialities_2(cryst, pmodel, &n_gained, &n_lost);
+ double mean_p_change = 0.0;
+ update_partialities_2(cryst, pmodel, &n_gained, &n_lost,
+ &mean_p_change);
}
diff --git a/libcrystfel/src/geometry.h b/libcrystfel/src/geometry.h
index bceb97e0..de0259a7 100644
--- a/libcrystfel/src/geometry.h
+++ b/libcrystfel/src/geometry.h
@@ -64,7 +64,8 @@ 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);
+ int *n_gained, int *n_lost,
+ double *mean_p_change);
extern void polarisation_correction(RefList *list, UnitCell *cell,
struct image *image);