PDB to XYZ translator using ESBTL

pdb2xyz.cpp

#include <cstdlib>

#include <vector>
#include <iostream>

#include <ESBTL/default.h>
#include <ESBTL/selected_atom_iterator.h>
#include <ESBTL/atom_selectors.h>


int main(int argc, char *argv[]) {
  if (argc < 3) {
    std::cerr << "Usage: pdb2xyz INPUT OUTPUT\n";
    return EXIT_FAILURE;
  }

  std::string input_file(argv[1]);
  std::string output_file(argv[2]);

  typedef ESBTL::Accept_none_occupancy_policy<ESBTL::PDB::Line_format<> >
      Accept_none_occupancy_policy;

  std::vector<ESBTL::Default_system> systems;
  ESBTL::Select_by_atmname selector("CA");
  ESBTL::Generic_line_selector<ESBTL::Select_by_atmname> sel(selector);
  ESBTL::All_atom_system_builder<ESBTL::Default_system>
      builder(systems, sel.max_nb_systems());

  if (ESBTL::read_a_pdb_file(input_file, sel,
                             builder, Accept_none_occupancy_policy()) == false)
  {
    std::cerr << "Something went wrong.\n";
    return EXIT_FAILURE;
  }

  if (systems.empty() || systems[0].has_no_model()) {
    std::cerr << "No valid atoms found.\n";
    return EXIT_FAILURE;
  }

  const auto model = *systems[0].models_begin();

  std::ofstream out(output_file);

  out << model.number_of_atoms() << "\n"
      << "# " << input_file << "\n";

  for (auto i = model.atoms_begin(); i != model.atoms_end(); ++i) {
    out << "CA " << i->x() << " " << i->y() << " " << i->z() << "\n";
  }

  std::cout << c;
  
  return EXIT_SUCCESS;
}