SymDockingHiRes.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:
//
// This file is made available under the Rosetta Commons license.
// See http://www.rosettacommons.org/license
// (C) 199x-2007 University of Washington
// (C) 199x-2007 University of California Santa Cruz
// (C) 199x-2007 University of California San Francisco
// (C) 199x-2007 Johns Hopkins University
// (C) 199x-2007 University of North Carolina, Chapel Hill
// (C) 199x-2007 Vanderbilt University

/// @file docking_initialization_protocols
/// @brief initialization protocols for docking
/// @detailed
/// @author  Ingemar Andre


#ifndef INCLUDED_protocols_symmetric_docking_SymDockingHiRes_hh
#define INCLUDED_protocols_symmetric_docking_SymDockingHiRes_hh

// Package headers
#include <protocols/symmetric_docking/SymDockingHiRes.fwd.hh>
#include <core/kinematics/MoveMap.fwd.hh>
#include <core/pack/task/TaskFactory.fwd.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/types.hh>
#include <core/scoring/ScoreFunction.fwd.hh>

#include <protocols/moves/Mover.hh>
#include <protocols/moves/MoverContainer.fwd.hh>
#include <protocols/simple_moves/symmetry/SymPackRotamersMover.fwd.hh>
#include <protocols/simple_moves/symmetry/SymRotamerTrialsMover.fwd.hh>
#include <protocols/simple_moves/symmetry/SymMinMover.fwd.hh>
#include <protocols/moves/MonteCarlo.fwd.hh>
// AUTO-REMOVED #include <protocols/loops/Loops.fwd.hh>

// For symmetry
#include <core/conformation/symmetry/SymmetricConformation.fwd.hh>
#include <core/conformation/symmetry/SymmetryInfo.fwd.hh>

#include <string>

#include <utility/vector1.hh>


namespace protocols {
namespace symmetric_docking {

class SymDockingHiRes : public moves::Mover
{
  typedef core::Real Real;
  typedef core::conformation::symmetry::SymmetricConformation SymmetricConformation;
  typedef core::conformation::symmetry::SymmetryInfo SymmetryInfo;


public:

  // default constructor
  SymDockingHiRes();

  /* // constructor with arguments
  SymDockingHiRes(
    core::scoring::ScoreFunctionOP scorefxn_in
  ); */

  // constructor with arguments
  SymDockingHiRes(
    core::scoring::ScoreFunctionOP scorefxn_in,
    core::scoring::ScoreFunctionOP scorefxn_pack_in
  );

  moves::MoverOP clone() const;

  virtual ~SymDockingHiRes();

  void set_default( core::pose::Pose & pose );
  void set_move_map(core::kinematics::MoveMapOP movemap_in);
  void set_min_type( std::string min_type_in );
  void set_repack( bool repack_switch);
  void set_protocol( core::pose::Pose & pose );

  void set_dock_min_protocol();
  void set_dock_mcm_protocol( core::pose::Pose & pose );
  void set_dock_ppk_protocol( core::pose::Pose & pose );

  //void define_loops( core::pose::Pose const & pose, loops::Loops & loop_set, Real & interface_dist );

  moves::MonteCarloOP get_mc();

  // @brief turns on design of partner2 during docking. Experimental!
  void design( bool const des );
  bool design() const;

  // protocol functions
  virtual void apply( core::pose::Pose & pose );
  virtual std::string get_name() const;

  //void call_pack();  // Undefined function, commenting out to make python bindginds

  //void dock_mcm_protocol( core::pose::Pose & pose );

  /*void classic_mcm_protocol(
    core::pose::Pose & pose,
    core::scoring::ScoreFunctionCOP scorefxn,
    protocols::moves::MonteCarloOP monteCarlo,
    core::Size num_cycles,
    core::Size repack_every_Nth
  ); */

  void task_factory( core::pack::task::TaskFactoryOP task );
  core::pack::task::TaskFactoryOP & task_factory();

private:
  // protocol stuff
  core::scoring::ScoreFunctionOP scorefxn_;
  core::scoring::ScoreFunctionCOP scorefxn_pack_;
  core::kinematics::MoveMapOP movemap_;
  simple_moves::symmetry::SymMinMoverOP min_mover_;
  moves::SequenceMoverOP docking_highres_protocol_mover_;
  moves::MonteCarloOP mc_;
  simple_moves::symmetry::SymPackRotamersMoverOP pack_interface_repack_;
  simple_moves::symmetry::SymRotamerTrialsMoverOP pack_rottrial_;

  // docking
  core::Real trans_magnitude_, rot_magnitude_;
  bool chi_, bb_;
  bool repack_switch_; // master switch to turn repacking during docking on/off. Only makes sense if repack_period > 0
  bool design_;
  bool rtmin_, scmin_;

  // packing
  /// @brief utility function to set up packer options for internal task factory
  void setup_packing( core::pose::Pose & pose );
  /// @brief tf_ will be used internally by dockinghires. It will be initialized through the init_task_factory_ below
  core::pack::task::TaskFactoryOP tf_;
  /// @brief task_factory_ is used by outside movers to set the internal taskfactory. Does not actually override internal TF!
  /// init_task_factory_ instead acts as a starting point and the docking mover masks over init_task_factory
  core::pack::task::TaskFactoryOP init_task_factory_;
  core::Size repack_period_;
  core::Real temperature_;

  // minimization
  core::Real min_tolerance_;
  bool nb_list_;
  std::string min_type_;

};

} // symmetrical_docking
} // protocols

#endif