MinMover.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) 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
/// @brief
/// @author
/// @author Monica Berrondo

#ifndef INCLUDED_protocols_simple_moves_MinMover_hh
#define INCLUDED_protocols_simple_moves_MinMover_hh

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

// Package headers
#include <protocols/moves/Mover.hh>

#include <protocols/filters/Filter.fwd.hh>

#include <core/kinematics/MoveMap.fwd.hh>
#include <core/optimization/MinimizerOptions.fwd.hh>
#include <core/pack/task/TaskFactory.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <core/types.hh>
#include <core/id/types.hh>

#include <utility/vector1.hh>


// ObjexxFCL Headers

// C++ Headers

// Utility Headers

namespace protocols {
namespace simple_moves {

///////////////////////////////////////////////////////////////////////////////
/// @brief A protocols::moves::Mover that minimizes a Pose to a local energy minimum by
/// performing energy minimization of a ScoreFunction over the allowable
/// degrees of freedom, defined by a MoveMap. The minimization type,
/// minimization tolerance, and various other options can be also be set.
///
/// Common Methods:
///     MinMover.apply
///     MinMover.movemap
///     MinMover.score_function
class MinMover : public protocols::moves::Mover
{
public:

  typedef core::scoring::ScoreFunctionCOP ScoreFunctionCOP;
  typedef core::optimization::MinimizerOptionsOP MinimizerOptionsOP;
  typedef core::optimization::MinimizerOptionsCOP MinimizerOptionsCOP;
  typedef core::Real Real;

private:
  // This type needs both DOF_Type and Torsion type to handle both
  // backbone torsion angles and bond angles and bond lengths.
  typedef
    std::map<
      std::pair< core::id::DOF_Type, core::id::TorsionType >,
      core::pack::task::TaskFactoryOP >
    DOF_TaskMap;

public:

  // default constructor
  /// @brief Constructs a MinMover
  /// minmover = protocols::simple_moves::MinMover()
  MinMover();

  MinMover( std::string const & );

  virtual ~MinMover();

  // constructor with arguments
  MinMover(
    core::kinematics::MoveMapOP movemap_in,
    ScoreFunctionCOP scorefxn_in,
    std::string const & min_type_in,
    Real tolerance_in,
    bool use_nb_list_in,
    bool deriv_check_in = false,
    bool deriv_check_verbose_in = false
  );

  virtual protocols::moves::MoverOP clone() const;
  virtual protocols::moves::MoverOP fresh_instance() const;
  /// @brief Called by protocols::moves::MoverFactory when constructing new protocols::moves::Movers. Takes care of the specific mover's parsing.
  virtual
  void parse_my_tag(
    TagPtr const,
    protocols::moves::DataMap &,
    Filters_map const &,
    protocols::moves::Movers_map const &,
    Pose const & );

  void parse_opts(
    TagPtr const,
    protocols::moves::DataMap & data_map,
    Filters_map const &,
    protocols::moves::Movers_map const &,
    Pose const & );

  void parse_chi_and_bb( TagPtr const );

  void parse_dof_tasks(
    TagPtr const tag,
    protocols::moves::DataMap & data);

  void parse_dof_task_type(
    std::string const & tag_name,
    core::id::DOF_Type dof_type,
    core::id::TorsionType torsion_type,
    TagPtr const tag,
    protocols::moves::DataMap & data);

  virtual void parse_def_opts( utility::lua::LuaObject const & def,
    utility::lua::LuaObject const & score_fxns,
    utility::lua::LuaObject const & tasks,
    protocols::moves::MoverCacheSP cache );

  virtual void parse_def( utility::lua::LuaObject const & def,
    utility::lua::LuaObject const & score_fxns,
    utility::lua::LuaObject const & tasks,
    protocols::moves::MoverCacheSP cache );

  /// @brief allow non-const access to the internal minimizer options object
  virtual MinimizerOptionsOP min_options();
  /// @brief allow const access to the internal minimizer options object
  virtual MinimizerOptionsCOP min_options() const;

  /// @brief Sets the MoveMap to  <movemap_in>
  /// determines which DOF to minimize
  ///
  /// example(s):
  ///     minmover.movemap(movemap1)
  /// See also:
  ///     MinMover
  ///     MinMover.apply
  ///     MinMover.score_function
  ///     MoveMap
  virtual void movemap( core::kinematics::MoveMapCOP movemap_in );
  virtual core::kinematics::MoveMapCOP movemap() const;
  /// @brief Sets the ScoreFunction to  <scorefxn_in>
  /// determines which function to minimize
  ///
  /// example(s):
  ///     minmover.score_function(scorefxn)
  /// See also:
  ///     MinMover
  ///     MinMover.apply
  ///     MinMover.movemap
  ///     ScoreFunction
  virtual void score_function( ScoreFunctionCOP scorefxn_in );
  virtual void score_function( core::scoring::ScoreFunction const & scorefxn_in );
  virtual ScoreFunctionCOP score_function() const;

  virtual void min_type( std::string min_type_in );
  virtual void tolerance( Real tolerance_in );
  virtual void nb_list( bool nb_list_in );
  virtual void deriv_check( bool deriv_check_in );

  Real tolerance() const;
  std::string min_type() const;
  bool nb_list() const;
  bool deriv_check() const;

protected:
  ///@brief for use with RosettaScripts current method of using
  ///TaskOperations to specify residue sets.
  void
  apply_dof_tasks_to_movemap(
    core::pose::Pose const & pose,
    core::kinematics::MoveMap & movemap) const;

public:

  //  void threshold( Real threshold_in ) { threshold_ = threshold_in; } // TODO: can be deleted?
  //  Real threshold() { return threshold_; } // TODO: can be deleted?

  /// @brief Minimizes the DOFs of  <pose_>  specified in the MoveMap
  /// using the ScoreFunction
  ///
  /// example(s):
  ///     minmover.apply(pose)
  /// See also:
  ///     MinMover
  ///     MinMover.movemap
  ///     MinMover.score_function
  virtual void apply( core::pose::Pose & pose_ );
  virtual std::string get_name() const;

  inline void cartesian( bool newval ) { cartesian_ = newval; }
  inline bool cartesian( ) const { return cartesian_; }

private:
  // data
  core::kinematics::MoveMapOP movemap_;
  ScoreFunctionCOP scorefxn_;
  MinimizerOptionsOP min_options_;
  Real threshold_;
  bool cartesian_;

  ///@detail Until ResidueSubsetOperations are implemented,
  ///RosettaScripts uses TaskOperations as a generic way to specify
  ///sets of residues, so it is necessary to have a method of
  ///controling a movemap from a set of task operations. This is not
  ///suppose to be a general interface for MinMover, so only expose it
  ///through the parse_my_tag. Another small complication is that
  ///TaskOperations must be defined in the context of a pose, so hang
  ///on to it here until the apply. In case MinMover is applied
  ///multiple times, to avoid accumulating state, reset the move map
  ///to before the task operations were applied at the end of apply.

  DOF_TaskMap dof_tasks_;
};

std::ostream &operator<< (std::ostream &os, MinMover const &mover);

} // moves
} // rosetta
#endif