HighResDocker.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.
// (c) This file is part of the Rosetta software suite and is made available under license.
// (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
// (c) addressed to University of Washington UW TechTransfer, email: license@u.washington.edu.

/// @file   core/pack/task/ResfileReader.hh
/// @brief  header of classes for resfile options
/// @author Gordon Lemmon

#ifndef INCLUDED_protocols_ligand_docking_HighResDocker_hh
#define INCLUDED_protocols_ligand_docking_HighResDocker_hh

// Unit Headers
#include <protocols/ligand_docking/HighResDocker.fwd.hh>
#include <protocols/ligand_docking/ligand_options/Interface.fwd.hh>
#include <protocols/ligand_docking/MinimizeLigand.fwd.hh>
// AUTO-REMOVED #include <protocols/ligand_docking/MinimizeBackbone.hh>
#include <protocols/ligand_docking/MoveMapBuilder.fwd.hh>
#include <protocols/ligand_docking/TetherLigand.fwd.hh>

// Package Headers
#include <core/pose/Pose.fwd.hh>
// AUTO-REMOVED #include <protocols/ligand_docking/ResidueTorsionRestraints.fwd.hh>
// AUTO-REMOVED #include <core/kinematics/MoveMap.fwd.hh>
#include <core/pack/task/PackerTask.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <protocols/moves/Mover.hh>

// Project Headers
#include <core/types.hh>

//// Scripter Headers
#include <utility/tag/Tag.fwd.hh>
#include <protocols/moves/DataMap.fwd.hh>
#include <protocols/filters/Filter.fwd.hh>

// Utility Headers

// STL Headers
#include <map>
#include <string>
// AUTO-REMOVED #include <set>
#include <vector>

#include <utility/vector1.hh>


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

namespace protocols {
namespace ligand_docking {

class HighResDocker: public protocols::moves::Mover
{
public:

  HighResDocker();
  virtual ~HighResDocker();
  HighResDocker(HighResDocker const & that);

  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 &
  );

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

private:
  core::Size num_cycles_;
  core::Size repack_every_Nth_;
  std::vector<std::string> chains_;
  core::scoring::ScoreFunctionOP score_fxn_;
  MoveMapBuilderOP movemap_builder_;
  std::string resfile_;

  MinimizeLigandOPs setup_ligands_to_minimize(core::pose::Pose pose);
  TetherLigandOPs tether_ligands(core::pose::Pose & pose);
  void remove_ligand_tethers(core::pose::Pose pose, TetherLigandOPs ligand_tethers);

  void enable_ligand_rotamer_packing(
    core::pose::Pose const & pose,
    core::Size const ligand_residue_id,
    core::pack::task::PackerTaskOP & pack_task
  ) const;

  core::pack::task::PackerTaskOP
  make_packer_task(
      core::pose::Pose const & pose,
      bool all_residues= false
  ) const;

  core::pack::task::PackerTaskOP
  make_packer_task_from_vector(
      core::pose::Pose const & pose,
      ligand_options::Interface const allow_repack
  ) const;

  utility::vector1<protocols::moves::MoverOP>
  create_rigid_body_movers(core::pose::Pose const & pose) const;

  void apply_rigid_body_moves(
    core::pose::Pose & pose,
    utility::vector1<protocols::moves::MoverOP> & rigid_body_movers
  );
};

//void setup_native_residue_favoring(core::pose::Pose & pose, core::pack::task::PackerTaskOP task);

} //namespace ligand_docking
} //namespace protocols

#endif