Fixed Structure::changeResidue to actually change the residue itself as well.

include/cif++/Structure.hpp

@@ -236,6 +236,8 @@ class Residue
 	Atom atomByID(const std::string &atomID) const;
 	Atom atomByID(const std::string &atomID) const;
 
 
 	const std::string &compoundID() const { return mCompoundID; }
 	const std::string &compoundID() const { return mCompoundID; }
+	void setCompoundID(const std::string &id) { mCompoundID = id; }
+
 	const std::string &asymID() const { return mAsymID; }
 	const std::string &asymID() const { return mAsymID; }
 	int seqID() const { return mSeqID; }
 	int seqID() const { return mSeqID; }
 	std::string entityID() const;
 	std::string entityID() const;
@@ -470,9 +472,15 @@ class Structure
 	/// \brief Get a residue, if \a seqID is zero, the non-polymers are searched
 	/// \brief Get a residue, if \a seqID is zero, the non-polymers are searched
 	const Residue &getResidue(const std::string &asymID, const std::string &compID, int seqID = 0) const;
 	const Residue &getResidue(const std::string &asymID, const std::string &compID, int seqID = 0) const;
 
 
+	/// \brief Get a residue, if \a seqID is zero, the non-polymers are searched
+	Residue &getResidue(const std::string &asymID, const std::string &compID, int seqID = 0);
+
 	/// \brief Get a the single residue for an asym with id \a asymID
 	/// \brief Get a the single residue for an asym with id \a asymID
 	const Residue &getResidue(const std::string &asymID) const;
 	const Residue &getResidue(const std::string &asymID) const;
 
 
+	/// \brief Get a the single residue for an asym with id \a asymID
+	Residue &getResidue(const std::string &asymID);
+
 	// map between auth and label locations
 	// map between auth and label locations
 
 
 	std::tuple<std::string, int, std::string> MapAuthToLabel(const std::string &asymID,
 	std::tuple<std::string, int, std::string> MapAuthToLabel(const std::string &asymID,
@@ -497,7 +505,7 @@ class Structure
 	void removeAtom(Atom &a);
 	void removeAtom(Atom &a);
 	void swapAtoms(Atom &a1, Atom &a2); // swap the labels for these atoms
 	void swapAtoms(Atom &a1, Atom &a2); // swap the labels for these atoms
 	void moveAtom(Atom &a, Point p);    // move atom to a new location
 	void moveAtom(Atom &a, Point p);    // move atom to a new location
-	void changeResidue(const Residue &res, const std::string &newCompound,
+	void changeResidue(Residue &res, const std::string &newCompound,
 		const std::vector<std::tuple<std::string, std::string>> &remappedAtoms);
 		const std::vector<std::tuple<std::string, std::string>> &remappedAtoms);
 
 
 	/// \brief Create a new non-polymer entity, returns new ID
 	/// \brief Create a new non-polymer entity, returns new ID

src/Structure.cpp

@@ -2075,6 +2075,11 @@ const Residue &Structure::getResidue(const std::string &asymID, const std::strin
 	throw std::out_of_range("Could not find residue " + asymID + '/' + std::to_string(seqID));
 	throw std::out_of_range("Could not find residue " + asymID + '/' + std::to_string(seqID));
 }
 }
 
 
+Residue &Structure::getResidue(const std::string &asymID, const std::string &compID, int seqID)
+{
+	return const_cast<Residue&>(const_cast<Structure const&>(*this).getResidue(asymID, compID, seqID));
+}
+
 const Residue &Structure::getResidue(const std::string &asymID) const
 const Residue &Structure::getResidue(const std::string &asymID) const
 {
 {
 	for (auto &res : mNonPolymers)
 	for (auto &res : mNonPolymers)
@@ -2088,6 +2093,11 @@ const Residue &Structure::getResidue(const std::string &asymID) const
 	throw std::out_of_range("Could not find residue " + asymID);
 	throw std::out_of_range("Could not find residue " + asymID);
 }
 }
 
 
+Residue &Structure::getResidue(const std::string &asymID)
+{
+	return const_cast<Residue&>(const_cast<Structure const&>(*this).getResidue(asymID));
+}
+
 File &Structure::getFile() const
 File &Structure::getFile() const
 {
 {
 	return mFile;
 	return mFile;
@@ -2426,7 +2436,7 @@ void Structure::moveAtom(Atom &a, Point p)
 	a.location(p);
 	a.location(p);
 }
 }
 
 
-void Structure::changeResidue(const Residue &res, const std::string &newCompound,
+void Structure::changeResidue(Residue &res, const std::string &newCompound,
 	const std::vector<std::tuple<std::string, std::string>> &remappedAtoms)
 	const std::vector<std::tuple<std::string, std::string>> &remappedAtoms)
 {
 {
 	using namespace cif::literals;
 	using namespace cif::literals;
@@ -2490,6 +2500,8 @@ void Structure::changeResidue(const Residue &res, const std::string &newCompound
 	else
 	else
 		insertCompound(newCompound, false);
 		insertCompound(newCompound, false);
 
 
+	res.setCompoundID(newCompound);
+
 	auto &atomSites = db["atom_site"];
 	auto &atomSites = db["atom_site"];
 	auto atoms = res.atoms();
 	auto atoms = res.atoms();