diff options
Diffstat (limited to 'src/post-refinement.c')
| -rw-r--r-- | src/post-refinement.c | 14 |
1 files changed, 10 insertions, 4 deletions
diff --git a/src/post-refinement.c b/src/post-refinement.c index 535f7cff..5de8a246 100644 --- a/src/post-refinement.c +++ b/src/post-refinement.c @@ -469,7 +469,7 @@ static gsl_vector *solve_svd(gsl_vector *v, gsl_matrix *M, int *n_filt, /* Perform one cycle of post refinement on 'image' against 'full' */ static double pr_iterate(Crystal *cr, const RefList *full, - PartialityModel pmodel, struct prdata *prdata) + PartialityModel pmodel, int *n_filtered) { gsl_matrix *M; gsl_vector *v; @@ -482,6 +482,8 @@ static double pr_iterate(Crystal *cr, const RefList *full, int nref = 0; const int verbose = 0; + *n_filtered = 0; + reflections = crystal_get_reflections(cr); M = gsl_matrix_calloc(NUM_PARAMS, NUM_PARAMS); @@ -574,7 +576,7 @@ static double pr_iterate(Crystal *cr, const RefList *full, } max_shift = 0.0; - shifts = solve_svd(v, M, &prdata->n_filtered, verbose); + shifts = solve_svd(v, M, n_filtered, verbose); if ( shifts != NULL ) { for ( param=0; param<NUM_PARAMS; param++ ) { @@ -698,6 +700,7 @@ struct prdata pr_refine(Crystal *cr, const RefList *full, struct prdata prdata; double mean_p_change = 0.0; + prdata.refined = 0; prdata.n_filtered = 0; /* Don't refine crystal if scaling was bad */ @@ -727,8 +730,7 @@ struct prdata pr_refine(Crystal *cr, const RefList *full, cell_get_reciprocal(crystal_get_cell(cr), &asx, &asy, &asz, &bsx, &bsy, &bsz, &csx, &csy, &csz); - prdata.n_filtered = 0; - pr_iterate(cr, full, pmodel, &prdata); + pr_iterate(cr, full, pmodel, &prdata.n_filtered); update_partialities_2(cr, pmodel, &n_gained, &n_lost, &mean_p_change); @@ -755,5 +757,9 @@ struct prdata pr_refine(Crystal *cr, const RefList *full, free_backup_crystal(backup); + if ( crystal_get_user_flag(cr) == 0 ) { + prdata.refined = 1; + } + return prdata; } |