From 3f99da7159a8122608432bede52d9eee57ec1dbf Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@stud.unibas.ch>
Date: Fri, 7 Jun 2013 16:03:08 +0200
Subject: [PATCH] Properly check, whether requested compound is valid. No unit
tests yet.
---
modules/conop/src/compound_lib_base.cc | 10 +++++++++-
1 file changed, 9 insertions(+), 1 deletion(-)
diff --git a/modules/conop/src/compound_lib_base.cc b/modules/conop/src/compound_lib_base.cc
index 5fda96f37..e5e9c3d09 100644
--- a/modules/conop/src/compound_lib_base.cc
+++ b/modules/conop/src/compound_lib_base.cc
@@ -1,11 +1,19 @@
#include "compound_lib_base.hh"
+#include <ost/message.hh>
namespace ost { namespace conop {
bool CompoundLibBase::IsResidueComplete(const ost::mol::ResidueHandle& res, bool check_hydrogens, Compound::Dialect dialect) const{
CompoundPtr compound = this->FindCompound(res.GetName(), dialect);
- AtomSpecList a_spec = compound->GetAtomSpecs();
+
+ if(!compound){
+ std::stringstream ss;
+ ss << "Could not find " << res.GetName() << " in compound library";
+ throw Error(ss.str());
+ }
+
+ const AtomSpecList& a_spec = compound->GetAtomSpecs();
for(AtomSpecList::const_iterator it=a_spec.begin(); it!=a_spec.end();++it){
--
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