backup

git-svn-id: svn+ssh://gitlab/srv/svn-repos/pdb-redo/trunk@326 a1961a4f-ab94-4bcc-80e8-33b5a54de466

include/cif++/Secondary.h

@@ -65,6 +65,8 @@ class DSSP
 	SecondaryStructureType operator()(const std::string& inAsymID, int inSeqID) const;
 	SecondaryStructureType operator()(const std::string& inAsymID, int inSeqID) const;
 	SecondaryStructureType operator()(const Monomer& m) const;
 	SecondaryStructureType operator()(const Monomer& m) const;
 	
 	
+	bool isAlphaHelixEndBeforeStart(const Monomer& m) const;
+	
   private:
   private:
 	struct DSSPImpl* mImpl;
 	struct DSSPImpl* mImpl;
 };
 };

src/Secondary.cpp

@@ -858,4 +858,22 @@ SecondaryStructureType DSSP::operator()(const Monomer& m) const
 	return operator()(m.asymID(), m.seqID());
 	return operator()(m.asymID(), m.seqID());
 }
 }
 
 
+bool DSSP::isAlphaHelixEndBeforeStart(const Monomer& m) const
+{
+	auto asymID = m.asymID();
+	auto seqID = m.seqID();
+
+	auto i = find_if(mImpl->mResidues.begin(), mImpl->mResidues.end(),
+		[&](auto& r) { return r.mM.asymID() == asymID and r.mM.seqID() == seqID; });
+
+	bool result = false;
+
+	if (i != mImpl->mResidues.end() and i + 1 != mImpl->mResidues.end())
+		result = i->GetHelixFlag(4) == helixEnd and (i + 1)->GetHelixFlag(4) == helixStart;
+	else if (VERBOSE)
+		cerr << "Could not find secondary structure for " << asymID << ':' << seqID << endl;
+
+	return result;
+}
+
 }
 }