pdb id output for stats

git-svn-id: svn+ssh://gitlab/srv/svn-repos/pdb-redo/trunk@289 a1961a4f-ab94-4bcc-80e8-33b5a54de466

include/cif++/Structure.h

@@ -123,6 +123,8 @@ class Atom
 	std::string pdbxAuthInsCode() const;
 	std::string pdbxAuthInsCode() const;
 	std::string authAltId() const;
 	std::string authAltId() const;
 	
 	
+	std::string pdbID() const;	// auth_comp_id + '_' + auth_asym_id + '_' + auth_seq_id + pdbx_PDB_ins_code
+	
 	bool operator==(const Atom& rhs) const;
 	bool operator==(const Atom& rhs) const;
 
 
 	const File& getFile() const;
 	const File& getFile() const;

src/Structure.cpp

@@ -456,6 +456,15 @@ int Atom::authSeqId() const
 	return property<int>("auth_seq_id");
 	return property<int>("auth_seq_id");
 }
 }
 
 
+string Atom::pdbID() const
+{
+	return
+		property<string>("auth_comp_id") + '_' +
+		property<string>("auth_asym_id") + '_' +
+		property<string>("auth_seq_id") + 
+		property<string>("pdbx_PDB_ins_code");
+}
+
 Point Atom::location() const
 Point Atom::location() const
 {
 {
 	return mImpl->mLocation;
 	return mImpl->mLocation;