From 5ba1a19784cb3f294b3ed42e776b8c402251ceac Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Wed, 1 Mar 2023 15:24:23 +0100
Subject: [PATCH] scoring: bugfix
---
modules/mol/alg/pymod/scoring.py | 20 ++++++--------------
1 file changed, 6 insertions(+), 14 deletions(-)
diff --git a/modules/mol/alg/pymod/scoring.py b/modules/mol/alg/pymod/scoring.py
index 645a02a01..2b8ecb3bc 100644
--- a/modules/mol/alg/pymod/scoring.py
+++ b/modules/mol/alg/pymod/scoring.py
@@ -126,19 +126,11 @@ class Scorer:
molck_settings = None, naive_chain_mapping_thresh=12,
cad_score_exec = None):
- if isinstance(model, mol.EntityView):
- self._model = mol.CreateEntityFromView(model, False)
- elif isinstance(model, mol.EntityHandle):
- self._model = model.Copy()
- else:
- raise RuntimeError("model must be of type EntityView/EntityHandle")
+ model = model.Select("peptide=True or nucleotide=True")
+ self._model = mol.CreateEntityFromView(model, False)
- if isinstance(target, mol.EntityView):
- self._target = mol.CreateEntityFromView(target, False)
- elif isinstance(target, mol.EntityHandle):
- self._target = target.Copy()
- else:
- raise RuntimeError("model must be of type EntityView/EntityHandle")
+ target = target.Select("peptide=True or nucleotide=True")
+ self._target = mol.CreateEntityFromView(target, False)
# catch models which have empty chain names
for ch in self._model.chains:
@@ -289,9 +281,9 @@ class Scorer:
:type: :class:``
"""
- if self._aln is None:
+ if self._stereochecked_aln is None:
self._compute_stereochecked_aln()
- return self._aln
+ return self._stereochecked_aln
@property
def stereochecked_model(self):
--
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