diff options
Diffstat (limited to 'src')
| -rw-r--r-- | src/scaling.c | 28 | ||||
| -rw-r--r-- | src/scaling.h | 2 |
2 files changed, 20 insertions, 10 deletions
diff --git a/src/scaling.c b/src/scaling.c index ea2a47bd..97503b89 100644 --- a/src/scaling.c +++ b/src/scaling.c @@ -459,10 +459,11 @@ void scale_all(Crystal **crystals, int n_crystals, int nthreads, } -int linear_scale(RefList *list1, const RefList *list2, double *G) +/* Calculates G, by which list2 should be multiplied to fit list1 */ +int linear_scale(const RefList *list1, const RefList *list2, double *G) { - Reflection *refl1; - Reflection *refl2; + const Reflection *refl1; + const Reflection *refl2; RefListIterator *iter; int max_n = 256; int n = 0; @@ -482,9 +483,9 @@ int linear_scale(RefList *list1, const RefList *list2, double *G) } int nb = 0; - for ( refl1 = first_refl(list1, &iter); + for ( refl1 = first_refl_const(list1, &iter); refl1 != NULL; - refl1 = next_refl(refl1, iter) ) + refl1 = next_refl_const(refl1, iter) ) { signed int h, k, l; double Ih1, Ih2; @@ -542,15 +543,24 @@ int linear_scale(RefList *list1, const RefList *list2, double *G) void scale_all_to_reference(Crystal **crystals, int n_crystals, - RefList *reference) + const RefList *reference) { int i; for ( i=0; i<n_crystals; i++ ) { double G; - linear_scale(crystal_get_reflections(crystals[i]), reference, &G); - crystal_set_osf(crystals[i], G); - crystal_set_Bfac(crystals[i], 0.0); + if ( linear_scale(reference, + crystal_get_reflections(crystals[i]), + &G) == 0 ) + { + if ( isnan(G) ) { + ERROR("NaN scaling factor for crystal %i\n", i); + } + crystal_set_osf(crystals[i], G); + crystal_set_Bfac(crystals[i], 0.0); + } else { + ERROR("Scaling failed for crystal %i\n", i); + } progress_bar(i, n_crystals, "Scaling to reference"); } progress_bar(n_crystals, n_crystals, "Scaling to reference"); diff --git a/src/scaling.h b/src/scaling.h index 85e8c8ab..4d075a3b 100644 --- a/src/scaling.h +++ b/src/scaling.h @@ -41,7 +41,7 @@ extern double log_residual(Crystal *cr, const RefList *full, int free, int *pn_used, const char *filename); -extern int linear_scale(RefList *list1, const RefList *list2, double *G); +extern int linear_scale(const RefList *list1, const RefList *list2, double *G); extern void scale_all(Crystal **crystals, int n_crystals, int nthreads, PartialityModel pmodel); |