Chemical Descriptors Library: make_distance_matrix()
Make Distance Matrix

make_distance_matrix

Prototype

  template <class VertexDescMatrix, class Molecule>
  void make_distance_matrix (VertexDescMatrix& dm, Molecule& m);

Arguments

ParameterDescriptionModels
dm The distance matrix UBlas matrix, with vaue_type = vertex_descriptor
m The molecule you know what's it

Description

Makes a distance matrix.

Definition

#include <morpho/cdl/molecule/algorithms/mol_algo.hpp>

Preconditions

dm.size1() == dm.size2() == m.num_atoms().

Complexity

Application of a breadth first search for each vertex.
O(E.V + V^2)

References



Copyright © Vladimir Josef Sykora & Morphochem AG 2003
Copyright © Vladimir Josef Sykora 2003-2006