InterfaceBuilder.hh

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// -*- mode:c++;tab-width:2;indent-tabs-mode:t;show-trailing-whitespace:t;rm-trailing-spaces:t -*-
// 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_InterfaceBuilder_hh
#define INCLUDED_protocols_ligand_docking_InterfaceBuilder_hh

//// Unit Headers
#include <protocols/ligand_docking/InterfaceBuilder.fwd.hh>
#include <protocols/ligand_docking/ligand_options/Interface.fwd.hh>
// AUTO-REMOVED #include <protocols/ligand_docking/LigandArea.hh>

//// Package Headers
#include <core/types.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/conformation/Residue.fwd.hh>

//// Utility Headers
#include <utility/pointer/ReferenceCount.hh>
#include <utility/vector1.hh>
#include <utility/tag/Tag.fwd.hh>
#include <protocols/moves/DataMap.hh>

//// C++ headers
#include <map>
// AUTO-REMOVED #include <set>

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


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

namespace protocols {
namespace ligand_docking {

// vector of ligand_chain_ids in interface or -1 for residues to pack/minimize not part of interface or 0 for no pack/minimize
class InterfaceBuilder: public utility::pointer::ReferenceCount
{
public:
  InterfaceBuilder();
  virtual ~InterfaceBuilder();
  InterfaceBuilder(InterfaceBuilder const & that);

  void parse_my_tag(
    utility::tag::TagPtr const tag,
    protocols::moves::DataMap & datamap
  );

  /* InterfaceBuilder(
      utility::vector1<std::string> const & ligand_chains,
      core::Size extension_window=0
  ); */

  ligand_options::Interface build(core::pose::Pose const & pose) const;

  LigandAreas get_ligand_areas() const;

private:
  LigandAreas ligand_areas_;
  core::Size extension_window_;

  void enforce_minimum_length(
    ligand_options::Interface & interface,
    core::pose::Pose const & pose
  ) const;

//  void extend_interface(const core::Size residue_id, const core::Size window);

  void find_interface_residues(
    ligand_options::Interface & interface,
    core::pose::Pose const & pose
  ) const;

  ///@brief First call find_ligand_residues
  void find_protein_residues(
      ligand_options::Interface & interface,
      core::Size ligand_residue_id,
      core::pose::Pose const & pose
  )const;

  void set_interface_residue(
      ligand_options::Interface & interface,
      core::Size const potential_interface_residue_id,
      core::Size const ligand_interface_residue_id,
      core::pose::Pose const & pose
  )const;

  bool is_interface_residue(
      core::conformation::Residue const & potential_interface_residue,
      core::conformation::Residue const & ligand_interface_residue,
      char const chain
  )const;

};

} //namespace ligand_docking
} //namespace protocols

#endif