pepflipwerk

git-svn-id: svn+ssh://gitlab/srv/svn-repos/pdb-redo/trunk@282 a1961a4f-ab94-4bcc-80e8-33b5a54de466

include/cif++/Secondary.h

@@ -25,6 +25,30 @@ enum SecondaryStructureType : char
 	ssBend			= 'S'
 	ssBend			= 'S'
 };
 };
 
 
+//struct HBond
+//{
+//	std::string 				labelAsymID;
+//	int							labelSeqID;
+//	double						energy;
+//};
+//
+//struct BridgePartner
+//{
+//	std::string					labelAsymID;
+//	int							labelSeqID;
+//	int							ladder;
+//	bool						parallel;
+//};
+
+struct SecondaryStructure
+{
+	SecondaryStructureType		type;
+//	HBond						donor[2], acceptor[2];
+//	BridgePartner				beta[2];
+//	int							sheet;
+//	bool						bend;
+};
+
 //void CalculateSecondaryStructure(Structure& s);
 //void CalculateSecondaryStructure(Structure& s);
 
 
 class DSSP
 class DSSP

include/cif++/Structure.h

@@ -55,6 +55,8 @@ class Polymer;
 class Structure;
 class Structure;
 class File;
 class File;
 
 
+struct SecondaryStructure;
+
 // --------------------------------------------------------------------
 // --------------------------------------------------------------------
 // We do not want to introduce a dependency on cif++ here, we might want
 // We do not want to introduce a dependency on cif++ here, we might want
 // to change the backend storage in the future.
 // to change the backend storage in the future.
@@ -179,6 +181,8 @@ class Residue
 	// Is this residue a single entity?
 	// Is this residue a single entity?
 	bool isEntity() const;
 	bool isEntity() const;
 	
 	
+	bool isWater() const					{ return mCompoundID == "HOH"; }
+	
 	const Structure& structure() const		{ return *mStructure; }
 	const Structure& structure() const		{ return *mStructure; }
 
 
   protected:
   protected: