From dd8589ec8d59f9be50163f101ea0db0458db627d Mon Sep 17 00:00:00 2001 From: Sergei Izmailov Date: Wed, 1 Dec 2021 12:33:57 +0300 Subject: [PATCH] [fix] Update k_isotropic after linear interpolation Closes #643 --- mmtbx/bulk_solvent/scaler.py | 1 + 1 file changed, 1 insertion(+) diff --git a/mmtbx/bulk_solvent/scaler.py b/mmtbx/bulk_solvent/scaler.py index 8e0463551c..66e9343529 100644 --- a/mmtbx/bulk_solvent/scaler.py +++ b/mmtbx/bulk_solvent/scaler.py @@ -388,6 +388,7 @@ def k_mask_grid_search(self, r_start): k_mask_bin_smooth = self.smooth(k_mask_bin) k_mask = self.populate_bin_to_individual_k_mask_linear_interpolation( k_mask_bin = k_mask_bin_smooth) + k_isotropic = self._k_isotropic_as_scale_k1(r_start=r_start,k_mask = k_mask) r_try = self.try_scale(k_mask = k_mask, k_isotropic = k_isotropic) if(r_try