sc::MolecularFormula - The MolecularFormula class is used to calculate the molecular formula of a
Contents
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.
Name
sc::MolecularFormula - The MolecularFormula class is used to calculate the molecular formula of a
Molecule.
Synopsis
#include <formula.h>
PublicMemberFunctionsMolecularFormula (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.
