The MolecularFormula class is used to calculate the molecular formula of a Molecule. More...

Public Member Functions
	MolecularFormula (const Ref< Molecule > &m)
	Constructors. The argument must be nonnull.

	MolecularFormula (const Molecule *m)

const char *	formula () const
	Returns a null terminated string containing the molecular formula.

int	natomtypes ()
	Returns the number of atomtypes.

int	Z (int itype)
	Returns atomic number of given atomtypeindex.

int	nZ (int itype)
	Returns number of atoms of given atomtypeindex.

Detailed Description

The MolecularFormula class is used to calculate the molecular formula of a Molecule.

There is only one constructor which takes Ref<Molecule> as input.

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

Public Member Functions