| 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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| Fri Dec 2 2022 | Version 2.3.1 |