Interface.hh

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// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
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// (c) The Rosetta software is developed by the contributing members of the Rosetta Commons.
// (c) For more information, see http://www.rosettacommons.org. Questions about this can be
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/// @file   core/protocols/ligand_docking/ligand_options/Interface.hh
/// @brief  header of classes for resfile options
/// @author Gordon Lemmon

#ifndef INCLUDED_protocols_ligand_docking_ligand_options_Interface_hh
#define INCLUDED_protocols_ligand_docking_ligand_options_Interface_hh

//// Unit Headers
#include <protocols/ligand_docking/ligand_options/Interface.fwd.hh>

//// Project Headers
// AUTO-REMOVED #include <core/conformation/Residue.fwd.hh>

//// Utility Headers
// AUTO-REMOVED #include <utility/vector1.hh>
#include <core/types.hh>

// STL Headers
// AUTO-REMOVED #include <string>
#include <sstream>

#include <utility/vector1_bool.hh>


///////////////////////////////////////////////////////////////////////

namespace protocols {
namespace ligand_docking {
namespace ligand_options {


///@brief info for each residue- is it part of the interface and if so, what ligands is it near
struct InterfaceInfo{
  enum Type{
    non_interface,
    near_interface,
    is_interface
  };
  Type type;
  core::Size chain_id; // chains that are causing this to be part of the interface
  char chain;

  InterfaceInfo(): type(non_interface){}
  InterfaceInfo(Type t): type(t){};
};

///@brief For each residue is it in the interface, a mobile region or a non-mobile region?
class Interface: public utility::vector1<InterfaceInfo>{

public:
  Interface(core::Size num, InterfaceInfo info);

  core::Size find_first_interface_residue(core::Size chain_begin, core::Size const chain_end) const;

  core::Size find_start_of_next_interface_region(
      core::Size start_from,
      core::Size const chain_end
  )const;

  core::Size find_stop_of_this_interface_region(
      core::Size start_from,
      core::Size const chain_end
  )const;

  void enforce_minimum_length(
      core::Size const chain_begin,
      core::Size const chain_end,
      core::Size const window
  );

  utility::vector1<core::Size> get_interface_residues() const;
  utility::vector1<core::Size> get_near_interface_residues() const;
  std::string get_python_string() const;

  //static int test();

private:

  void set_interface_residue(
    core::Size const potential_interface_residue_id,
    core::Size const ligand_interface_residue_id
  );
};

std::ostream & operator<<(std::ostream& output, Interface const & interface);

} //namespace ligand_options
} //namespace ligand_docking
} //namespace protocols

#endif