LigandDesign.hh

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//
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/// @file   protocols/ligand_docking/LigandDesign.hh
///
/// @brief
/// @author Gordon Lemmon


#ifndef INCLUDED_protocols_ligand_docking_LigandDesign_hh
#define INCLUDED_protocols_ligand_docking_LigandDesign_hh

#include <protocols/ligand_docking/LigandDesign.fwd.hh>

#include <core/pose/Pose.fwd.hh>
#include <core/conformation/Residue.fwd.hh>
#include <protocols/moves/Mover.hh>
#include <utility/tag/Tag.fwd.hh>
#include <protocols/moves/DataMap.fwd.hh>
#include <protocols/filters/Filter.fwd.hh>

#include <utility/vector1.hh>


namespace protocols {
namespace ligand_docking {

///@brief
///
///@details
///
class LigandDesign : public protocols::moves::Mover{

public:
  LigandDesign();
  virtual ~LigandDesign();
  LigandDesign(LigandDesign const & that);
  virtual void apply( core::pose::Pose & pose );

  virtual protocols::moves::MoverOP clone() const;
  virtual protocols::moves::MoverOP fresh_instance() const;
  virtual std::string get_name() const;

  void parse_my_tag(
    utility::tag::TagPtr const tag,
    protocols::moves::DataMap &,
    protocols::filters::Filters_map const &,
    protocols::moves::Movers_map const &,
    core::pose::Pose const &
  );


private:
  std::string option_file_;

  void
  add_scores_to_job(
    core::pose::Pose & pose
  );

  void set_fragments();
  void fragments_to_string() const;
  core::conformation::ResidueCOPs fragments_;

}; // class LigandDesign

bool grow(core::pose::Pose, core::Size start, core::Size end);
bool has_incomplete_connections(core::pose::Pose pose, core::Size start, core::Size const end);
bool passes_filters(core::pose::Pose const & pose, core::Size start, core::Size const end);
core::Size random_connection(core::conformation::ResidueCOP residue);
utility::vector1<core::Size> get_incomplete_connections(core::conformation::ResidueCOP residue);
utility::vector1<core::Size> find_unconnected_residues( core::pose::Pose const & pose, core::Size start, core::Size const end );

} // namespace ligand_docking
} // namespace protocols

#endif // INCLUDED_protocols_ligand_docking_LigandDesign_HH