sc::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 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:
Generated at Mon Dec 3 23:23:47 2007 for MPQC 2.3.1 using the documentation package Doxygen 1.5.2.