From cf017c86e0c27799b66f0fdc2e4952e1b787f33f Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Tue, 23 Jul 2024 16:04:05 +0200
Subject: [PATCH] Scoring: Set transformation matrix to identity matrix if NO
residue is mapped
---
modules/mol/alg/pymod/scoring.py | 20 ++++++++++++++------
1 file changed, 14 insertions(+), 6 deletions(-)
diff --git a/modules/mol/alg/pymod/scoring.py b/modules/mol/alg/pymod/scoring.py
index 7de667890..24a676fb9 100644
--- a/modules/mol/alg/pymod/scoring.py
+++ b/modules/mol/alg/pymod/scoring.py
@@ -1350,9 +1350,13 @@ class Scorer:
"""
if self._transform is None:
if len(self.mapped_model_pos) < 3:
- res = mol.alg.SuperposeSVD(self.mapped_model_pos_full_bb,
- self.mapped_target_pos_full_bb)
- self._transform = res.transformation
+ if len(self.mapped_model_pos_full_bb) >=3:
+ res = mol.alg.SuperposeSVD(self.mapped_model_pos_full_bb,
+ self.mapped_target_pos_full_bb)
+ self._transform = res.transformation
+ else:
+ # there is really nothing we can do => set identity matrix
+ self._transform = geom.Mat4()
else:
res = mol.alg.SuperposeSVD(self.mapped_model_pos,
self.mapped_target_pos)
@@ -1449,9 +1453,13 @@ class Scorer:
"""
if self._rigid_transform is None:
if len(self.rigid_mapped_model_pos) < 3:
- res = mol.alg.SuperposeSVD(self.rigid_mapped_model_pos_full_bb,
- self.rigid_mapped_target_pos_full_bb)
- self._rigid_transform = res.transformation
+ if len(self.rigid_mapped_model_pos_full_bb) >= 3:
+ res = mol.alg.SuperposeSVD(self.rigid_mapped_model_pos_full_bb,
+ self.rigid_mapped_target_pos_full_bb)
+ self._rigid_transform = res.transformation
+ else:
+ # there is really nothing we can do => set identity matrix
+ self._rigid_transform = geom.Mat4()
else:
res = mol.alg.SuperposeSVD(self.rigid_mapped_model_pos,
self.rigid_mapped_target_pos)
--
GitLab