From 2de9df8c9ca0bf7c74e1aaae6980e37cd95c97be Mon Sep 17 00:00:00 2001
From: Gerardo Tauriello <gerardo.tauriello@unibas.ch>
Date: Fri, 25 May 2018 18:32:02 +0200
Subject: [PATCH] Bugfix: connectivity needed for molck result to work in
structural checks of compare-structure.
---
modules/mol/alg/src/molck.cc | 8 ++++++--
1 file changed, 6 insertions(+), 2 deletions(-)
diff --git a/modules/mol/alg/src/molck.cc b/modules/mol/alg/src/molck.cc
index 294e996b9..ef5585d89 100644
--- a/modules/mol/alg/src/molck.cc
+++ b/modules/mol/alg/src/molck.cc
@@ -2,6 +2,7 @@
#include <ost/mol/alg/nonstandard.hh>
#include <ost/conop/model_check.hh>
#include <ost/conop/amino_acids.hh>
+#include <ost/conop/rule_based.hh>
#include <ost/mol/alg/molck.hh>
using namespace ost::conop;
@@ -39,10 +40,13 @@ void ost::mol::alg::MapNonStandardResidues(EntityHandle& ent, CompoundLibPtr lib
}
ResidueHandle dest_res = new_edi.AppendResidue(new_chain,OneLetterCodeToResidueName(compound->GetOneLetterCode()),r->GetNumber());
ost::mol::alg::CopyResidue(*r,dest_res,new_edi,lib);
- }
- }
+ }
+ }
}
ent = new_ent;
+ // Since we didn't do it in-place: reprocess the new entity
+ RuleBasedProcessor pr(lib);
+ pr.Process(ent);
}
void ost::mol::alg::RemoveAtoms(
--
GitLab