Tools::Molecule Class Reference

Detailed Description

An Molecule has a sequence of atoms, and belongs to an Species.

The Molecule class provides read-only access atoms within a molecule, but does not provide methods to modify its own state. Molecule relies on Species, a friend class, to control its state.

Definition at line 32 of file tools/chemistry/Molecule.h.

#include <Molecule.h>

Public Member Functions
	Molecule ()
	Default constructor. More...
Species &	species () const
	Return parent Species by reference. More...
int	id () const
	Return id of this Molecule within its species. More...
Atom &	atom (int id) const
	Return Atom identified by index. More...
bool	isActive () const
	Is this molecule active? More...

Constructor & Destructor Documentation

Tools::Molecule::Molecule

(

)

Default constructor.

Definition at line 15 of file tools/chemistry/Molecule.cpp.

Member Function Documentation

Species & Tools::Molecule::species ( ) const

inline

Return parent Species by reference.

Definition at line 96 of file tools/chemistry/Molecule.h.

int Tools::Molecule::id ( ) const

inline

Return id of this Molecule within its species.

Definition at line 102 of file tools/chemistry/Molecule.h.

Referenced by Tools::Species::begin().

Atom & Tools::Molecule::atom ( int  id ) const

inline

Return Atom identified by index.

Parameters

id	atom index within the molecule

Definition at line 105 of file tools/chemistry/Molecule.h.

bool Tools::Molecule::isActive ( ) const

inline

Is this molecule active?

Definition at line 113 of file tools/chemistry/Molecule.h.

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

• tools/chemistry/Molecule.h
• tools/chemistry/Molecule.cpp