CDL descriptors: Total information index on atomic composition

Total information index on atomic compositon

Descriptor Category : topological
c++ entity: functor

Description

The total information index on atomic composition of a molecule is calculated from the molecular formula: Iac = A * log2(A) - SUM[g] A(g) * log2(A(g)); being A the atom count, and A(g) the number of atoms belonging to the same g element.

Prototype

  template <class Molecule>
  struct total_inf_indx_on_atom_composition : std::unary_function<Molecule,
  typename Molecule::calc_type> {

    result_type operator() (typename boost::call_traits<argument_type>::param_type m);

  };

Where defined

morpho/cdl/descriptors/topological.hpp

Namespace

morpho::cdl

Inherits from

std::unary_function<Molecule,typename Molecule::calc_type>

Arguments

Argument	Model of
`Molecule`	`cdl::molecule`

Example

// suppose you're streaming a mol format from the stdin:
typedef desc_molecular_properties<>   desc_mol_props_t;
typedef boost::property<mol_propsS, molecular_properties<>,
  boost::property<descriptors_mol_propsS, desc_mol_props_t> > descr_props_t;
typedef molecule<double,descr_props_t>    M;
morpho::cdl::nail_juice<M>             j;
morpho::cdl::get_juice_from_stream(std::cin, j, 0, sdf_formatT());
M   mol(j);
morpho::cdl::total_inf_indx_on_atom_composition<M>   TIIOC;
std::cout << "Total information index on atomic composition of my mol: ";
std::cout << TIIOC(mol) << '\n';