From 78c3ca0492cd63669243844c684db5e030bfb5f0 Mon Sep 17 00:00:00 2001
From: Rafal Gumienny <guma44@gmail.com>
Date: Fri, 23 Feb 2018 14:02:46 +0100
Subject: [PATCH] fix: SCHWED-3126 Make MapNonStandardResidues in-place
---
modules/mol/alg/src/molck.cc | 7 ++++---
modules/mol/alg/src/molck.hh | 2 +-
2 files changed, 5 insertions(+), 4 deletions(-)
diff --git a/modules/mol/alg/src/molck.cc b/modules/mol/alg/src/molck.cc
index 0667275af..e1c35083f 100644
--- a/modules/mol/alg/src/molck.cc
+++ b/modules/mol/alg/src/molck.cc
@@ -8,7 +8,8 @@ using namespace ost::conop;
using namespace ost::mol;
-EntityHandle ost::mol::alg::MapNonStandardResidues(EntityHandle& ent, CompoundLibPtr lib) {
+void ost::mol::alg::MapNonStandardResidues(EntityHandle& ent, CompoundLibPtr lib) {
+ // TODO: Maybe it is possible to make it in-place operation
EntityHandle new_ent=CreateEntity();
ChainHandleList chains=ent.GetChainList();
XCSEditor new_edi=new_ent.EditXCS();
@@ -40,7 +41,7 @@ EntityHandle ost::mol::alg::MapNonStandardResidues(EntityHandle& ent, CompoundLi
}
}
}
- return new_ent;
+ ent = new_ent;
}
void ost::mol::alg::RemoveAtoms(
@@ -147,7 +148,7 @@ void ost::mol::alg::Molck(
ost::conop::CompoundLibPtr lib,
const ost::mol::alg::MolckSettings& settings=ost::mol::alg::MolckSettings()){
if (settings.map_nonstd_res) {
- ent = ost::mol::alg::MapNonStandardResidues(ent, lib);
+ ost::mol::alg::MapNonStandardResidues(ent, lib);
}
ost::mol::alg::RemoveAtoms(ent,
lib,
diff --git a/modules/mol/alg/src/molck.hh b/modules/mol/alg/src/molck.hh
index 566261d76..fea0ef177 100644
--- a/modules/mol/alg/src/molck.hh
+++ b/modules/mol/alg/src/molck.hh
@@ -69,7 +69,7 @@ struct MolckSettings{
};
-ost::mol::EntityHandle MapNonStandardResidues(ost::mol::EntityHandle& ent,
+void MapNonStandardResidues(ost::mol::EntityHandle& ent,
ost::conop::CompoundLibPtr lib);
void RemoveAtoms(ost::mol::EntityHandle& ent,
--
GitLab