From b2f83983ae98c15031e2191a86ae6ad7d38972b0 Mon Sep 17 00:00:00 2001 From: Sergei Izmailov Date: Wed, 1 Dec 2021 12:15:58 +0300 Subject: [PATCH] [fix] Avoid division of F_obs by k_total (multiply F_calc/F_mask instead) Closes #663 --- mmtbx/bulk_solvent/scaler.py | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/mmtbx/bulk_solvent/scaler.py b/mmtbx/bulk_solvent/scaler.py index 8e0463551c0..5741d5dbcb7 100644 --- a/mmtbx/bulk_solvent/scaler.py +++ b/mmtbx/bulk_solvent/scaler.py @@ -374,11 +374,13 @@ def k_mask_grid_search(self, r_start): selection, core, selection_use, sel_work = cas f_obs = self.f_obs.select(selection) k_total_ = k_total.select(selection) + f_calc = core.f_calc.data() * k_total_ + f_mask = core.f_mask().data() * k_total_ k_mask_bin_, k_isotropic_bin_ = \ bulk_solvent.k_mask_and_k_overall_grid_search( - f_obs.data()/k_total_, - core.f_calc.data(), - core.f_mask().data(), + f_obs.data(), + f_calc, + f_mask, k_mask_trial_range, selection_use) k_mask_bin.append(k_mask_bin_)