Inheritance diagram for mpqc::TA::cluster::ClusterAtom:

Public Member Functions
	ClusterAtom (const sc::Atom &atom, std::size_t index)

std::size_t	mol_index () const

Public Member Functions inherited from sc::Atom
	Atom (int Z, double x, double y, double z, const std::string &label, double mass=0, int have_charge=0, double charge=0, int have_fragment=0, int fragment=0)
	Creates an atom for use in the sc::Molecule class. More...

	Atom (int Z, double x, double y, double z, const char *label=0, double mass=0, int have_charge=0, double charge=0, int have_fragment=0, int fragment=0)
	Constructs an atom object that takes a c style char * array.

	Atom ()
	Default constructor supplied so that Atom will work with sc::SavableState. More...

	Atom (const Atom &other)

double &	r (int xyz)
	Returns a reference to the x,y, or z coordinate.

const double &	r (int xyz) const

double *	r ()
	Returns a pointer to the coordinate array.

const double *	r () const

int	Z () const
	Returns atomic number.

double	mass () const

bool	have_charge () const

double	charge () const

bool	have_fragment () const

int	fragment () const

const std::string &	label () const

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

Public Member Functions