TemperatureController.hh

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//
// (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.
// -*- 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 /protocols/canonical_sampling/MetropolisHastingsMover.hh
/// @brief
/// @author Oliver Lange ( oliver.lange@tum.de )

#ifndef INCLUDED_protocols_canonical_sampling_TemperatureController_hh
#define INCLUDED_protocols_canonical_sampling_TemperatureController_hh

// Unit Headers
#include <protocols/canonical_sampling/TemperatureController.fwd.hh>
#include <protocols/moves/Mover.hh>

// Project Headers
#include <protocols/moves/MonteCarlo.hh>
#include <protocols/canonical_sampling/ThermodynamicMover.hh>
#include <protocols/canonical_sampling/ThermodynamicObserver.hh>
#include <core/pose/Pose.fwd.hh>
#include <numeric/random/WeightedSampler.hh>
#include <protocols/jd2/Job.fwd.hh>

// Utility Headers
#include <core/types.hh>
#include <utility/vector1.hh>

namespace protocols {
namespace canonical_sampling {

typedef enum { linear, exponential } InterpolationType;

std::string
interpolation_type_enum_to_string( InterpolationType interp_enum );

InterpolationType
interpolation_type_string_to_enum( std::string const & interp_string );

///@details
class TemperatureController : public protocols::canonical_sampling::ThermodynamicObserver {

public:

  TemperatureController();

  TemperatureController( TemperatureController const& );

  virtual
  void apply( core::pose::Pose& ) {};

  virtual
  std::string
  get_name() const;

  virtual
  bool
  reinitialize_for_each_job() const { return false; };

  virtual
  bool
  reinitialize_for_new_input() const { return false; };

  virtual
  void
  observe_after_metropolis(
    protocols::canonical_sampling::MetropolisHastingsMover const & metropolis_hastings_mover
  );
  /// @brief execute the temperatur move ( called by observer_after_metropolis )
  /// returns the current temperatur in kT.
  virtual core::Real temperature_move( core::Real score) = 0;

  /// @brief second interface for temperature_move - standard implementation calls the pose-less temperature move.
  /// hamiltonian exchange needs to evaluate the alternative Hamiltonian though...
  virtual core::Real temperature_move( core::pose::Pose& pose, core::Real score);


  virtual core::Real temperature() const = 0;

  ///@brief  return temperature of a certain level
  virtual core::Real temperature( core::Size level ) const = 0 ;


  virtual core::Size temperature_level() const {
    return 1;
  }

  virtual
  void
  initialize_simulation(
    core::pose::Pose & pose,
    protocols::canonical_sampling::MetropolisHastingsMover const & metropolis_hastings_mover,
    core::Size level,
    core::Real temperature,
    core::Size cycle
  );

  virtual
  void
  initialize_simulation(
    core::pose::Pose &,
    protocols::canonical_sampling::MetropolisHastingsMover const &,
    core::Size
  ) {};

  virtual core::Size n_temp_levels() const { return 1; };

  protocols::moves::MonteCarloCOP
  monte_carlo() const;

  void
  set_monte_carlo(
    protocols::moves::MonteCarloOP monte_carlo
  );

protected:
  protocols::moves::MonteCarloOP
  monte_carlo();

private:
  protocols::moves::MonteCarloOP monte_carlo_;
}; //end TemperatureController


class FixedTemperatureController : public protocols::canonical_sampling::TemperatureController {
public:
  FixedTemperatureController( core::Real temp ) :
    temperature_ ( temp ) {};

  protocols::moves::MoverOP
  clone() const { return new protocols::canonical_sampling::FixedTemperatureController( temperature_ ); };

  virtual
  std::string
  get_name() const { return "FixedTemperatureContoller"; }
  /// @brief execute the temperatur move ( called by observer_after_metropolis )
  /// returns the current temperatur in kT.
  virtual core::Real temperature_move( core::Real ) { return temperature_; };

  virtual core::Real temperature() const { return temperature_; };

  ///@brief  return temperature of a certain level
  virtual core::Real temperature( core::Size ) const { return temperature_; };

private:
  core::Real temperature_;
};

} //namespace canonical_sampling
} //namespace protocols

#endif //INCLUDED_protocols_canonical_sampling_TemperatureController_HH