From 7d7258c923bf181043980e17e6e3276ad1561352 Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Mon, 28 Nov 2022 18:32:18 +0100
Subject: [PATCH] bugfix
---
modules/mol/alg/pymod/scoring.py | 30 ++++++++++++++++--------------
1 file changed, 16 insertions(+), 14 deletions(-)
diff --git a/modules/mol/alg/pymod/scoring.py b/modules/mol/alg/pymod/scoring.py
index 9da83733d..9c69bb007 100644
--- a/modules/mol/alg/pymod/scoring.py
+++ b/modules/mol/alg/pymod/scoring.py
@@ -1136,14 +1136,15 @@ class Scorer:
full_trg_coverage = True
trg_patch_one = self.target.CreateEmptyView()
for r in mdl_patch_one.residues:
- mdl_cname = r.GetChain().GetName()
- aln = self.mapping.alns[(flat_mapping[mdl_cname], mdl_cname)]
trg_r = None
- for col in aln:
- if col[0] != '-' and col[1] != '-':
- if col.GetResidue(1).GetNumber() == r.GetNumber():
- trg_r = col.GetResidue(0)
- break
+ mdl_cname = r.GetChain().GetName()
+ if mdl_cname in flat_mapping:
+ aln = self.mapping.alns[(flat_mapping[mdl_cname], mdl_cname)]
+ for col in aln:
+ if col[0] != '-' and col[1] != '-':
+ if col.GetResidue(1).GetNumber() == r.GetNumber():
+ trg_r = col.GetResidue(0)
+ break
if trg_r is not None:
trg_patch_one.AddResidue(trg_r.handle,
mol.ViewAddFlag.INCLUDE_ALL)
@@ -1152,14 +1153,15 @@ class Scorer:
trg_patch_two = self.target.CreateEmptyView()
for r in mdl_patch_two.residues:
- mdl_cname = r.GetChain().GetName()
- aln = self.mapping.alns[(flat_mapping[mdl_cname], mdl_cname)]
trg_r = None
- for col in aln:
- if col[0] != '-' and col[1] != '-':
- if col.GetResidue(1).GetNumber() == r.GetNumber():
- trg_r = col.GetResidue(0)
- break
+ mdl_cname = r.GetChain().GetName()
+ if mdl_cname in flat_mapping:
+ aln = self.mapping.alns[(flat_mapping[mdl_cname], mdl_cname)]
+ for col in aln:
+ if col[0] != '-' and col[1] != '-':
+ if col.GetResidue(1).GetNumber() == r.GetNumber():
+ trg_r = col.GetResidue(0)
+ break
if trg_r is not None:
trg_patch_two.AddResidue(trg_r.handle,
mol.ViewAddFlag.INCLUDE_ALL)
--
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