From 35f0429df650b98bd3ec92dab4897a91dd8cab9b Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Thu, 30 Jul 2020 20:16:24 +0200
Subject: [PATCH] Disallow rnums outside SEQRES range if try_resnum_first in
AlignToSEQRES
---
modules/seq/alg/pymod/__init__.py | 6 ++++++
1 file changed, 6 insertions(+)
diff --git a/modules/seq/alg/pymod/__init__.py b/modules/seq/alg/pymod/__init__.py
index 2e9c5fcff..f97771723 100644
--- a/modules/seq/alg/pymod/__init__.py
+++ b/modules/seq/alg/pymod/__init__.py
@@ -110,6 +110,12 @@ def AlignToSEQRES(chain, seqres, try_resnum_first=False, validate=True):
'" at the corresponding position.')
try_resnum_first = False
break
+ else:
+ warning = 'Residue with number %i is outside of the range covered by '\
+ 'SEQRES [1, %i]'%(r1.number.num, len(seqres))
+ LogWarning(warning)
+ try_resnum_first = False
+ break
if not try_resnum_first:
fragments=[residues[0].one_letter_code]
for r1, r2 in zip(residues[:-1], residues[1:]):
--
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