/** resets the quantity based on the latest data */
virtualvoidreset()const=0;
/** creates the ordered list of local molecules */
voidset_local_molecules_to_atoms()const;
private:
// do not define this
MoleculeSet();
};
/**
* @class SmallMoleculeSet
* @brief A class for handling data for small molecules, i.e., molecules with maximum distance between atoms less than the lammps cutoff radius. Atom ids are in [0,nlocalTotal-1].