diff --git a/mmtbx/bulk_solvent/bulk_solvent.h b/mmtbx/bulk_solvent/bulk_solvent.h index ada408a743..a31fc4b4b3 100644 --- a/mmtbx/bulk_solvent/bulk_solvent.h +++ b/mmtbx/bulk_solvent/bulk_solvent.h @@ -1147,8 +1147,8 @@ template MMTBX_ASSERT(f_obs.size() == f_calc.size()); MMTBX_ASSERT(f_obs.size() == selection.size()); FloatType k_mask_best = 0.0; - FloatType k_overall_best = 1.0; - FloatType r_best = r_factor(f_obs, f_calc); + FloatType k_overall_best = scale(f_obs, f_calc, selection); + FloatType r_best = r_factor(f_obs, f_calc, selection, k_overall_best); af::shared f_model(f_obs.size()); for(std::size_t i=0; i < k_mask_range.size(); i++) { FloatType k_mask = k_mask_range[i]; @@ -1157,7 +1157,7 @@ template f_model[j] = f_calc[j] + k_mask * f_mask[j]; } } - FloatType k_overall = scale(f_obs, f_model.const_ref()); + FloatType k_overall = scale(f_obs, f_model.const_ref(), selection); FloatType r = r_factor(f_obs, f_model.const_ref(), selection, k_overall); if(r < r_best) { k_mask_best = k_mask;