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MolecularFormula Class Reference

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

#include <formula.h>

List of all members.

Public Methods
	MolecularFormula (const Ref< Molecule > &m)
	Constructors. The argument must be nonnull.
	MolecularFormula (const Molecule *m)
	~MolecularFormula ()
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.

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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.

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

• formula.h

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