sc_MolecularFormula man page

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

Synopsis

#include <formula.h>

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.

Author

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Info

Fri May 6 2016 Version 2.3.1 MPQC