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#ifndef EXTRACT_BALLS_FROM_PDB_H
#define EXTRACT_BALLS_FROM_PDB_H
#include <ESBTL/atom_classifier.h>
#include <ESBTL/weighted_atom_iterator.h>
template <class K,class System, class OutputIterator>
void extract_balls_from_pdb(const char *filename,
std::vector<System>& systems,
OutputIterator weighted_points)
{
typedef ESBTL::Generic_classifier<ESBTL::Radius_of_atom<double,typename System::Atom> > T_Atom_classifier;
typedef ESBTL::Accept_none_occupancy_policy<ESBTL::PDB::Line_format<> > Accept_none_occupancy_policy;
typedef ESBTL::Weighted_atom_iterator<typename System::Model,
typename K::Weighted_point_3,
ESBTL::Weight_of_atoms<T_Atom_classifier> > Weighted_atom_iterator;
ESBTL::PDB_line_selector sel;
ESBTL::All_atom_system_builder<System> builder(systems,sel.max_nb_systems());
T_Atom_classifier atom_classifier;
ESBTL::read_a_pdb_file(filename,sel,builder,Accept_none_occupancy_policy());
if ( systems.empty() || systems[0].has_no_model() ){
std::cerr << "No atoms found" << std::endl;
exit(EXIT_FAILURE);
}
const typename System::Model& model=* systems[0].models_begin();
std::copy(Weighted_atom_iterator(model.atoms_begin(),&atom_classifier),
Weighted_atom_iterator(model.atoms_end(),&atom_classifier),
weighted_points);
}
#endif // EXTRACT_BALLS_FROM_PDB_H
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