sc::MolecularFormula(3) MPQC sc::MolecularFormula(3) NAME 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 Generated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Thu Sep 3 2026 sc::MolecularFormula(3)
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