From 9ddc4b1ca129542211bb2959111a6234a49ae0f0 Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavier.robin@unibas.ch>
Date: Wed, 31 May 2023 11:16:21 +0200
Subject: [PATCH] fix: compute chain mapping only once
---
modules/mol/alg/pymod/ligand_scoring.py | 11 +++++++++--
1 file changed, 9 insertions(+), 2 deletions(-)
diff --git a/modules/mol/alg/pymod/ligand_scoring.py b/modules/mol/alg/pymod/ligand_scoring.py
index bd305432f..3d9467bf6 100644
--- a/modules/mol/alg/pymod/ligand_scoring.py
+++ b/modules/mol/alg/pymod/ligand_scoring.py
@@ -278,6 +278,7 @@ class LigandScorer:
# lazily precomputed variables
self._binding_sites = {}
+ self.__model_mapping = None
@property
def chain_mapper(self):
@@ -291,6 +292,13 @@ class LigandScorer:
resnum_alignments=self.resnum_alignments)
return self._chain_mapper
+ @property
+ def _model_mapping(self):
+ """Get the global chain mapping for the model."""
+ if self.__model_mapping is None:
+ self.__model_mapping = self.chain_mapper.GetMapping(self.model)
+ return self.__model_mapping
+
@staticmethod
def _extract_ligands(entity):
"""Extract ligands from entity. Return a list of residues.
@@ -453,10 +461,9 @@ class LigandScorer:
# Find the representations
if self.global_chain_mapping:
- mapping_res = self.chain_mapper.GetMapping(self.model)
self._binding_sites[ligand.hash_code] = self.chain_mapper.GetRepr(
ref_bs, self.model, inclusion_radius=self.lddt_lp_radius,
- global_mapping = mapping_res)
+ global_mapping = self._model_mapping)
else:
self._binding_sites[ligand.hash_code] = self.chain_mapper.GetRepr(
ref_bs, self.model, inclusion_radius=self.lddt_lp_radius,
--
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