Skin_surface_3/skin_surface_pdb_reader.cpp

#include <CGAL/Exact_predicates_inexact_constructions_kernel.h>
#include <CGAL/Skin_surface_3.h>
#include <CGAL/Polyhedron_3.h>
#include <CGAL/mesh_skin_surface_3.h>
#include <CGAL/Skin_surface_polyhedral_items_3.h>
#include <list>

#include <ESBTL/CGAL/EPIC_kernel_with_atom.h>
#include <ESBTL/default.h>

typedef ESBTL::CGAL::EPIC_kernel_with_atom                  K;
typedef ESBTL::CGAL::Default_system                         System;
typedef CGAL::Skin_surface_traits_3<K>                      Traits;
typedef CGAL::Skin_surface_3<Traits>                        Skin_surface_3;
typedef Skin_surface_3::FT                                  FT;

typedef Skin_surface_3::Bare_point                          Bare_point;
typedef Skin_surface_3::Weighted_point                      Weighted_point;

typedef CGAL::Polyhedron_3<K>                               Polyhedron;

#include <list>
#include <fstream>
#include "skin_surface_writer.h"
#include "include/extract_balls_from_pdb.h"

int main(int argc, char *argv[])
{
  const char *filename;
  if (argc == 2) {
    filename = argv[1];
  } else {
    filename = "data/4lfq.pdb";
  }

  std::list<Weighted_point> l;
  double                    shrinkfactor = 0.5;
  //Container for molecular system
  std::vector<System> systems;

  // Retrieve input balls:
  extract_balls_from_pdb<K>(filename,systems,std::back_inserter(l));

  // Construct skin surface:
  std::cout << "Constructing skin surface..." <<std::endl;
  Skin_surface_3 skin_surface(l.begin(), l.end(), shrinkfactor);

  // Extract mesh from the skin surface:
  std::cout << "Meshing skin surface..." <<std::endl;
  Polyhedron p;
  CGAL::mesh_skin_surface_3(skin_surface, p);

  std::ofstream out("mesh.off");
  out << p;

  return 0;
}