CDL descriptors: Valence vertex degree

Valence vertex degree

Descriptor Category : utility function
c++ entity: function

Description

Extension of the vertex degree, proposed to take into account all valence electrons of the atom. Is defined as : VVD = num sigma electrons + pi electrons + number of lone pairs - number of hydrogen atoms attached to the atom.

Prototype

  template <class Molecule>
  size_t  valence_vertex_degree (typename Molecule::vertex_descriptor v, const Molecule& m);

Where defined

morpho/cdl/atom/algorithms/atom_algorithms.hpp

Namespace

morpho::cdl

Inherits from

Function. No inheritance

Arguments

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

Example

// suppose you're streaming a mol format from the stdin:
typedef morpho::cdl::molecule<>   M;
morpho::cdl::juice<M>             j;
morpho::cdl::get_juice_from_stream(std::cin, j, 0, sdf_formatT());
M   mol(j);
M::vertex_iterator  vi, vi_end;
for (tie(vi,vi_end)=mol.vertices(); vi!=vi_end; ++vi) {
  std::cout << "Atom index : " << *vi << " of the molecule has a valence";
  std::cout << " vertex degree of : " << valence_vertex_degree(*vi, mol) << '\n';
}