AvogadroLibs  1.92.0
Public Types | Public Member Functions | Protected Attributes | List of all members
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, AtomAtomNameMap
 

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)
 
Residueoperator= (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< AtomresidueAtoms ()
 
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


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