DOKK / manpages / debian 11 / libsc-doc / sc_MolecularFormula.3.en
sc::MolecularFormula(3) MPQC sc::MolecularFormula(3)

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

#include <formula.h>


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.

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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Sun Oct 4 2020 Version 2.3.1