Residue Class Reference

The Residue class represents a chemical residue, used commonly in the PDB format.

#include <avogadro/core/residue.h>

Public Types
typedef std::map< std::string, Atom >	AtomNameMap

Public Member Functions
	Residue ()
	Residue (std::string &name)
	Residue (std::string &name, Index &number)
	Residue (std::string &name, Index &number, char &id)
	Residue (const Residue &other)
Residue &	operator= (Residue other)
std::string	residueName ()
void	setResidueName (std::string &name)
Index	residueId ()
void	setResidueId (Index &number)
char	chainId ()
void	setChainId (char &id)
void	addResidueAtom (std::string &name, Atom &atom)
std::vector< Atom >	residueAtoms ()
void	resolveResidueBonds (Molecule &mol)
int	getAtomicNumber (std::string name)

Protected Attributes
std::string	m_residueName
Index	m_residueId
char	m_chainId
AtomNameMap	m_atomNameMap

Member Typedef Documentation

AtomNameMap

typedef std::map<std::string, Atom> AtomNameMap

Type for atom name map.

Constructor & Destructor Documentation

Residue()

Residue

(

)

Creates a new, empty residue.

Member Function Documentation

addResidueAtom()

void addResidueAtom	(	std::string &	name,
		Atom &	atom
	)

Adds an atom to the residue class

residueAtoms()

std::vector<Atom> residueAtoms

(

)

Returns a vector containing the atoms added to the residue

resolveResidueBonds()

void resolveResidueBonds

(

Molecule &

mol

)

Sets bonds to atoms in the residue based on data from residuedata header

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The documentation for this class was generated from the following file:

• residue.h