diff options
Diffstat (limited to 'src/post-refinement.c')
| -rw-r--r-- | src/post-refinement.c | 83 |
1 files changed, 54 insertions, 29 deletions
diff --git a/src/post-refinement.c b/src/post-refinement.c index ca550782..088e25dd 100644 --- a/src/post-refinement.c +++ b/src/post-refinement.c @@ -457,11 +457,19 @@ static void do_pr_refine(Crystal *cr, const RefList *full, } do { + double res; + n_iter++; status = gsl_multimin_fminimizer_iterate(min); if ( status ) break; + res = residual_f(min->x, &residual_f_priv); + if ( isnan(res) ) { + status = GSL_ENOPROG; + break; + } + if ( verbose ) { double res = residual_f(min->x, &residual_f_priv); double size = gsl_multimin_fminimizer_size(min); @@ -495,42 +503,59 @@ static void do_pr_refine(Crystal *cr, const RefList *full, STATUS("status = %i (%s)\n", status, gsl_strerror(status)); } - if ( check_angle_shifts(min->x, initial, rv, n_params, &residual_f_priv) ) return; + if ( status == GSL_SUCCESS ) { - if ( verbose ) { + if ( check_angle_shifts(min->x, initial, rv, n_params, &residual_f_priv) ) return; - double res = residual_f(min->x, &residual_f_priv); - double size = gsl_multimin_fminimizer_size(min); - STATUS("At end: %f %f %f %f ----> %f %f %e %f residual = %e size %f\n", - gsl_vector_get(min->x, 0), - gsl_vector_get(min->x, 1), - gsl_vector_get(min->x, 2), - gsl_vector_get(min->x, 3), - rad2deg(get_actual_val(min->x, initial, rv, 0)), - rad2deg(get_actual_val(min->x, initial, rv, 1)), - get_actual_val(min->x, initial, rv, 2), - get_actual_val(min->x, initial, rv, 3)*1e10, - res, size); + if ( verbose ) { - } + double res = residual_f(min->x, &residual_f_priv); + double size = gsl_multimin_fminimizer_size(min); + STATUS("At end: %f %f %f %f ----> %f %f %e %f residual = %e size %f\n", + gsl_vector_get(min->x, 0), + gsl_vector_get(min->x, 1), + gsl_vector_get(min->x, 2), + gsl_vector_get(min->x, 3), + rad2deg(get_actual_val(min->x, initial, rv, 0)), + rad2deg(get_actual_val(min->x, initial, rv, 1)), + get_actual_val(min->x, initial, rv, 2), + get_actual_val(min->x, initial, rv, 3)*1e10, + res, size); - /* Apply the final shifts */ - apply_parameters(min->x, initial, rv, cr); - update_predictions(cr); - calculate_partialities(cr, PMODEL_XSPHERE); - r = linear_scale(full, crystal_get_reflections(cr), &G, 0); - if ( r == 0 ) { - crystal_set_osf(cr, G); - } + } - if ( verbose ) { + if ( fh != NULL ) { + double res = residual_f(min->x, &residual_f_priv); + fprintf(fh, "%5i %10.8f %10.8f %5i %10.8f %10.8f %e %e\n", + n_iter, res, 0.0, 0, + rad2deg(get_actual_val(min->x, initial, rv, 0)), + rad2deg(get_actual_val(min->x, initial, rv, 1)), + get_actual_val(min->x, initial, rv, 2), + get_actual_val(min->x, initial, rv, 3)*1e10); + fclose(fh); + } - STATUS("After applying final shifts:\n"); - STATUS("PR final: dev = %10.5e, free dev = %10.5e\n", - residual(cr, full, 0, NULL, NULL, 0), - residual(cr, full, 1, NULL, NULL, 0)); - STATUS("Final R = %e m^-1\n", crystal_get_profile_radius(cr)); + /* Apply the final shifts */ + apply_parameters(min->x, initial, rv, cr); + update_predictions(cr); + calculate_partialities(cr, PMODEL_XSPHERE); + r = linear_scale(full, crystal_get_reflections(cr), &G, 0); + if ( r == 0 ) { + crystal_set_osf(cr, G); + } + + if ( verbose ) { + + STATUS("After applying final shifts:\n"); + STATUS("PR final: dev = %10.5e, free dev = %10.5e\n", + residual(cr, full, 0, NULL, NULL, 0), + residual(cr, full, 1, NULL, NULL, 0)); + STATUS("Final R = %e m^-1\n", crystal_get_profile_radius(cr)); + + } + } else { + ERROR("Bad refinement: crystal %i\n", serial); } gsl_multimin_fminimizer_free(min); |