From c0b52964d591ac5a63aead854966163b7f13ddf4 Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Fri, 19 Jul 2024 15:45:21 +0200
Subject: [PATCH] QS-score: improve handling of edge cases without mapped
interface residues
---
modules/mol/alg/pymod/qsscore.py | 8 +++++---
1 file changed, 5 insertions(+), 3 deletions(-)
diff --git a/modules/mol/alg/pymod/qsscore.py b/modules/mol/alg/pymod/qsscore.py
index 2c98d9fa7..e7d2d9454 100644
--- a/modules/mol/alg/pymod/qsscore.py
+++ b/modules/mol/alg/pymod/qsscore.py
@@ -621,7 +621,7 @@ class QSScorer:
mapped_idx_grid_1 = np.ix_(mapped_indices_1_1, mapped_indices_2_1)
mapped_idx_grid_2 = np.ix_(mapped_indices_1_2, mapped_indices_2_2)
- if mapped_idx_grid_1[0].shape[0] == 0 or mapped_idx_grid_2[0].shape[0] == 0:
+ if mapped_indices_1_1.shape[0] == 0 or mapped_indices_2_1.shape[0] == 0:
# dealing with special cases where we have no mapped residues
# we only avoid errors here when using maped_idx_grid_x for indexing
# but run the rest of the algorithm anyways which produces some
@@ -630,7 +630,8 @@ class QSScorer:
shared_mask_d2 = np.full(d2.shape, False, dtype=bool)
mapped_nonshared_mask_d1 = np.full(d1.shape, False, dtype=bool)
mapped_nonshared_mask_d2 = np.full(d2.shape, False, dtype=bool)
- if mapped_idx_grid_1[0].shape[0] == 0:
+ if mapped_indices_1_1.shape[0] == 0 or \
+ mapped_indices_2_1.shape[0] == 0:
# mapped_idx_grid_1 has not a single mapped residue which raises
# an error when calling something like d1[mapped_idx_grid_1]
mapped_d1_contacts = np.full(d1.shape, False, dtype=bool)
@@ -638,7 +639,8 @@ class QSScorer:
mapped_d1_contacts = d1[mapped_idx_grid_1] < contact_d
mapped_nonshared_mask_d1[mapped_idx_grid_1] = mapped_d1_contacts
- if mapped_idx_grid_2[0].shape[0] == 0:
+ if mapped_indices_1_2.shape[0] == 0 or \
+ mapped_indices_2_2.shape[0] == 0:
# mapped_idx_grid_2 has not a single mapped residue which raises
# an error when calling something like d2[mapped_idx_grid_2]
mapped_d2_contacts = np.full(d2.shape, False, dtype=bool)
--
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