CDL descriptors: Geometric topological index

Geometric topological index

Descriptor Category : topological
c++ entity: functor

Description

Descriptor proposed extending the simple topological index.
Is calculated as: G = (PROD(sigma(i)))^(1/num atoms). Where sigma is the vertex degree of atom i.

Prototype

operator() is overloaded for this functor. Because the simple topological index (STI) is needed for the calculation of this descriptor, an operator() is provided when the STI is given.

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

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

    result_type operator()(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::harmonic_topological_index<M>   HTI;
std::cout << "Harmonic topological index of my mol: ";
std::cout << HTI(mol) << '\n';