int main(int argc, char** argv){
if (argc != 2 ){
std::cerr << "Please provide a filename" << std::endl;
return EXIT_FAILURE;
}
ESBTL::PDB_line_selector_two_systems sel;
std::vector<ESBTL::Default_system> systems;
ESBTL::All_atom_system_builder<ESBTL::Default_system> builder(systems,sel.max_nb_systems());
T_Atom_classifier atom_classifier;
if (ESBTL::read_a_pdb_file(argv[1],sel,builder,Accept_none_occupancy_policy())){
if ( systems.empty() || systems[0].has_no_model() ){
std::cerr << "No atoms found" << std::endl;
return EXIT_FAILURE;
}
//Consider only the first model of the first system
const ESBTL::Default_system::Model& model=* systems[0].models_begin();
for (ESBTL::Default_system::Model::Atoms_const_iterator it_atm=model.atoms_begin();it_atm!=model.atoms_end();++it_atm){
std::cout << it_atm->x() << " " << it_atm->y() << " " << it_atm->z() << " " ;
std::cout << atom_classifier.get_properties(*it_atm).value() << "\n";
}
}
else
return EXIT_FAILURE;
return EXIT_SUCCESS;
}
/**
* \brief a Method to extract the first system of a PDB file
*
* \param[in] path path to a pdb file
* \return A System, created by ESBTL, used for further parsing.
*
* */
ESBTL::Default_system
parsePdb(const boost::filesystem::path & path) {
typedef ESBTL::Accept_none_occupancy_policy<ESBTL::PDB::Line_format<> > Accept_none_occupancy_policy;
ESBTL::PDB_line_selector_two_systems sel;
std::vector<ESBTL::Default_system> systems;
ESBTL::All_atom_system_builder<ESBTL::Default_system> builder(systems,sel.max_nb_systems());
if (ESBTL::read_a_pdb_file(path.c_str(),sel,builder,Accept_none_occupancy_policy())){
if ( systems.empty() || systems[0].has_no_model() ){
std::cerr << "No atoms found" << std::endl;
}
return systems[0];
}
std::cerr << "Problems reading the file" << std::endl;
return systems[0];
}
