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

Author

       Generated automatically by Doxygen for MPQC from the source code.

Version 2.3.1                                    Sun Oct 4 2020                          sc::MolecularFormula(3)

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.

See Also