backup

git-svn-id: svn+ssh://gitlab/srv/svn-repos/pdb-redo/trunk@265 a1961a4f-ab94-4bcc-80e8-33b5a54de466

src/BondMap.cpp

@@ -215,6 +215,9 @@ BondMap::BondMap(const Structure& p)
 
 
 bool BondMap::isBonded(size_t ixa, size_t ixb) const
 bool BondMap::isBonded(size_t ixa, size_t ixb) const
 {
 {
+	if (ixa == ixb)
+		return false;
+	
 	if (ixa > ixb)
 	if (ixa > ixb)
 		swap(ixa, ixb);
 		swap(ixa, ixb);
 	
 	

src/Structure.cpp

@@ -377,6 +377,16 @@ int Atom::charge() const
 	return property<int>("pdbx_formal_charge");
 	return property<int>("pdbx_formal_charge");
 }
 }
 
 
+string Atom::energyType() const
+{
+	string result;
+	
+	if (mImpl and mImpl->mCompound)
+		result = mImpl->mCompound->getAtomById(mImpl->mAtomID).typeEnergy;
+	
+	return result;
+}
+
 float Atom::uIso() const
 float Atom::uIso() const
 {
 {
 	float result;
 	float result;