diff options
Diffstat (limited to 'libcrystfel')
| -rw-r--r-- | libcrystfel/src/geometry.c | 16 | ||||
| -rw-r--r-- | libcrystfel/src/geometry.h | 3 |
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); |