From eaf507fe9cd8831d0bfd5d9684ecdd5265249ffe Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Wed, 3 Mar 2021 12:06:19 +0100
Subject: [PATCH] don't insert residue twice when calling InsertInto on bblist
of length 1
---
loop/src/backbone.cc | 9 ++++-----
1 file changed, 4 insertions(+), 5 deletions(-)
diff --git a/loop/src/backbone.cc b/loop/src/backbone.cc
index 2445c55f..d59aac79 100644
--- a/loop/src/backbone.cc
+++ b/loop/src/backbone.cc
@@ -274,10 +274,8 @@ void BackboneList::InsertInto(ost::mol::ChainHandle& chain,
ost::mol::ResNum n_num = start_resnum;
ost::mol::ResNum c_num = start_resnum + this->size() -1;
- ost::mol::ResidueHandle before = chain.FindResidue(n_num);
- ost::mol::ResidueHandle after = chain.FindResidue(c_num);
-
// handle n_stem
+ ost::mol::ResidueHandle before = chain.FindResidue(n_num);
if (before.IsValid()) {
ost::mol::AtomHandle n = before.FindAtom("N");
@@ -348,8 +346,9 @@ void BackboneList::InsertInto(ost::mol::ChainHandle& chain,
}
// handle c_stem
+ ost::mol::ResidueHandle after = chain.FindResidue(c_num);
const uint last_idx = size() - 1;
- if (after.IsValid()) {
+ if (n_num != c_num && after.IsValid()) {
ost::mol::AtomHandle n = after.FindAtom("N");
ost::mol::AtomHandle ca = after.FindAtom("CA");
@@ -390,7 +389,7 @@ void BackboneList::InsertInto(ost::mol::ChainHandle& chain,
edi.RenameResidue(after, ost::conop::OneLetterCodeToResidueName(GetOLC(last_idx)));
after.SetOneLetterCode(GetOLC(last_idx));
- } else { // !after.IsValid()
+ } else if(n_num != c_num) { // !after.IsValid()
after = edi.AppendResidue(chain, ost::conop::OneLetterCodeToResidueName(GetOLC(last_idx)), c_num);
SetResidueProps(after, GetOLC(last_idx));
--
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