diff options
Diffstat (limited to 'src/post-refinement.c')
| -rw-r--r-- | src/post-refinement.c | 19 |
1 files changed, 14 insertions, 5 deletions
diff --git a/src/post-refinement.c b/src/post-refinement.c index 26299f2c..1b950d32 100644 --- a/src/post-refinement.c +++ b/src/post-refinement.c @@ -48,6 +48,9 @@ #include "cell-utils.h" +/* Minimum partiality of a reflection for it to be used for refinement */ +#define MIN_PART_REFINE (0.1) + /* Maximum number of iterations of NLSq to do for each image per macrocycle. */ #define MAX_CYCLES (10) @@ -498,7 +501,8 @@ static double pr_iterate(Crystal *cr, const RefList *full, Reflection *match; double gradients[NUM_PARAMS]; - if ( !get_refinable(refl) ) continue; + if ( (get_intensity(refl) < 3.0*get_esd_intensity(refl)) + || (get_partiality(refl) < MIN_PART_REFINE) ) continue; /* Find the full version */ get_indices(refl, &ha, &ka, &la); @@ -565,7 +569,7 @@ static double pr_iterate(Crystal *cr, const RefList *full, //STATUS("%i reflections went into the equations.\n", nref); if ( nref == 0 ) { - crystal_set_user_flag(cr, 1); + crystal_set_user_flag(cr, 2); gsl_matrix_free(M); gsl_vector_free(v); return 0.0; @@ -581,10 +585,9 @@ static double pr_iterate(Crystal *cr, const RefList *full, //STATUS("Shift %i: %e\n", param, shift); if ( fabs(shift) > max_shift ) max_shift = fabs(shift); } - crystal_set_user_flag(cr, 0); } else { - crystal_set_user_flag(cr, 2); + crystal_set_user_flag(cr, 4); } gsl_matrix_free(M); @@ -612,7 +615,8 @@ static double guide_dev(Crystal *cr, const RefList *full) Reflection *full_version; double I_full, I_partial; - if ( !get_refinable(refl) ) continue; + if ( (get_intensity(refl) < 3.0*get_esd_intensity(refl)) + || (get_partiality(refl) < MIN_PART_REFINE) ) continue; get_indices(refl, &h, &k, &l); assert((h!=0) || (k!=0) || (l!=0)); @@ -696,6 +700,11 @@ struct prdata pr_refine(Crystal *cr, const RefList *full, struct prdata prdata; double mean_p_change = 0.0; + prdata.n_filtered = 0; + + /* Don't refine crystal if scaling was bad */ + if ( crystal_get_user_flag(cr) != 0 ) return prdata; + if ( verbose ) { dev = guide_dev(cr, full); STATUS("\n"); /* Deal with progress bar */ |