CDL descriptors | eccentricity

Eccentricity

Descriptor Category : topological
c++ entity: functor

Description

The eccentricity of a molecular graph is the sum of all atom accentricities.

**Equation 1:** Eccentricity.

Other related descriptor is the eccentric number, defined as the sum of the differences of the atom eccentricity and the average atom eccentricity, divided by the number of atoms:

**Equation 2:** Eccentric.

Prototype

  template 
  struct eccentricity : std::unary_function {

    result_type operator()(typename boost::call_traits::param_type m);

  };

For the eccentricity. Whereas the eccentric has an overloaded operator()

  template 
  struct eccentric :  std::unary_function {

    result_type operator()(typename boost::call_traits::param_type m
    , result_type av_atom_ecc);

    result_type operator()(typename boost::call_traits::param_type m);

  };

Where defined

morpho/cdl/descriptors/topological.hpp

Namespace

morpho::cdl

Inherits from

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

Arguments

For the eccentricity functor:

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

For the eccentric functor:

Argument	Model of
`Molecule`	`cdl::molecule`
`av_atom_ecc`	`integer or floating point type`