RotamerTrialsMinMover.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 RotamerTrialsMinMover.hh
/// @brief Wrapper mover for Rotamer-Trials with Minimization (based on RotamerTrialsMover)
/// @author Barak Raveh

#ifndef INCLUDED_protocols_simple_moves_RotamerTrialsMinMover_hh
#define INCLUDED_protocols_simple_moves_RotamerTrialsMinMover_hh

// Unit headers
#include <protocols/simple_moves/RotamerTrialsMinMover.fwd.hh>

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

#include <core/pose/Pose.fwd.hh>
// AUTO-REMOVED #include <core/kinematics/MoveMap.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <core/pack/task/PackerTask.fwd.hh>
#include <core/pack/task/TaskFactory.fwd.hh>

#include <protocols/filters/Filter.fwd.hh>
// AUTO-REMOVED #include <protocols/moves/DataMap.hh>

#include <protocols/moves/MonteCarlo.fwd.hh>
#include <protocols/moves/Mover.hh>

#include <utility/vector1.hh>


namespace protocols {
namespace simple_moves {

class RotamerTrialsMinMover : public protocols::moves::Mover {
public:

  typedef core::scoring::ScoreFunctionOP ScoreFunctionOP;
  typedef core::scoring::ScoreFunctionCOP ScoreFunctionCOP;
  typedef core::pack::task::PackerTask PackerTask;
  typedef core::pack::task::PackerTaskOP PackerTaskOP;
  typedef core::pack::task::PackerTaskCOP PackerTaskCOP;
  typedef core::pack::task::TaskFactoryCOP TaskFactoryCOP;

public:

  // default constructor
  RotamerTrialsMinMover();

  ///@brief constructor with PackerTask. use a PackerTask ONLY for fixed-sequence work.
  /// WARNING TO ANY DESIGNER WHO PASSES IN A TASK: YOUR DESIGN STEPS WILL BE UNDONE
  /// AS THIS TASK CONCEIVES OF THE INPUT SEQUENCE THAT CORRESPONDS TO THE ORIGINAL SEQUENCE
  ///
  ///@param scorefxn_in The score function used for packing and minimization (which may be modified externally)
  ///@param task_in The task that will pass to the rotamers packer
  RotamerTrialsMinMover(
    ScoreFunctionCOP scorefxn_in,
    PackerTask & task_in
  );

  ///@brief constructor with TaskFactory for producing the packer task
  ///
  ///@param scorefxn_in The score function used for packing and minimization (which may be modified externally)
  ///@param factory_in The task that will pass to the rotamers packer
  RotamerTrialsMinMover(
    ScoreFunctionCOP scorefxn_in,
    TaskFactoryCOP factory_in
  );

  void
  init();

  virtual ~RotamerTrialsMinMover();

  ///@brief Apply Rotamer-Trials with minimization to pose, using the score function
  ///       and tasks provided by the constructor
  virtual void apply( core::pose::Pose & pose );
  virtual std::string get_name() const;

  //PackerTaskMover/RotamerTrialsMinMover needs to have a parent class that implements this?
  //bool task_is_valid( core::pose::Pose const & pose ) const;

  // setters
  void score_function( core::scoring::ScoreFunctionCOP sf );

  void task_factory( core::pack::task::TaskFactoryCOP tf );

  ///@brief Parse XML for RosettaScripts
  virtual void parse_my_tag(
    TagPtr const,
    protocols::moves::DataMap &,
    Filters_map const &,
    protocols::moves::Movers_map const &,
    Pose const & );

  ///@brief Return a new mover instance (for RosettaScripts)
  virtual protocols::moves::MoverOP fresh_instance() const;
  ///@brief Return a copy of this mover instance (for RosettaScripts)
  virtual protocols::moves::MoverOP clone() const;
  friend std::ostream &operator<< (std::ostream &os, RotamerTrialsMinMover const &mover);

protected:

  /// @brief read access for derived classes
  ScoreFunctionCOP
  scorefxn() const;

  /// @brief read access for derived classes, pose needed to run TaskFactory
  PackerTaskOP
  task( core::pose::Pose const & pose ) const;

private:

  /// @brief RotamerTrailsMinMover does not have its own score function, rather, it shares
  /// one with other classes -- CAUTION: the score function is externally modifiable,
  /// but this is probably the way users expect this to behave when they use this mover).
  ScoreFunctionCOP scorefxn_;

  /// @brief use a PackerTask ONLY for fixed-sequence work.
  /// WARNING TO ANY DESIGNER WHO PASSES IN A TASK: YOUR DESIGN STEPS WILL BE UNDONE
  /// AS THIS TASK CONCEIVES OF THE INPUT SEQUENCE THAT CORRESPONDS TO THE ORIGINAL SEQUENCE
  ///If a factory is present it overwrites this task with each call to apply()
  PackerTaskOP task_;

  ///@brief TaskFactory allows for nonconstant sequences to be used with RotamerTrialsMover
  ///CAUTION: the factory is externally modifiable.
  TaskFactoryCOP factory_;
  bool nonideal_;
  bool cartesian_;
};

  /// @brief Wrapper for Rotamer Trials with Minimization, which modifies only
  ///        rotamers whose energy changed by a given constant
  class EnergyCutRotamerTrialsMinMover : public protocols::simple_moves::RotamerTrialsMinMover {
public:

  // default constructor
  EnergyCutRotamerTrialsMinMover();

  // constructor with arguments
  EnergyCutRotamerTrialsMinMover(
    ScoreFunctionCOP scorefxn_in,
    PackerTask & task_in,
    protocols::moves::MonteCarloOP mc_in,
    core::Real energycut_in
  );

  // constructor with arguments
  EnergyCutRotamerTrialsMinMover(
    ScoreFunctionCOP scorefxn_in,
    TaskFactoryCOP factory_in,
    protocols::moves::MonteCarloOP mc_in,
    core::Real energycut_in
  );

  virtual
  ~EnergyCutRotamerTrialsMinMover();

public:

  /// @brief apply this mover to a pose
  virtual
  void
  apply( core::pose::Pose & pose );

  virtual std::string get_name() const;

private:

  /// @brief selects a subset of residues to repack based on the per
  /// residue energies of the last accepted pose in the MC object.
  void
  setup_energycut_task(
    core::pose::Pose const & pose,
    protocols::moves::MonteCarlo const & mc,
    core::pack::task::PackerTask & task_in
  ) const;

private:

  // data
  protocols::moves::MonteCarloOP mc_;
  core::Real energycut_;
};

} // moves
} // protocols

#endif