ThermodynamicMover.hh

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//
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/// @file /protocols/canonical_sampling/ThermodynamicMover.hh
/// @brief
/// @author

#ifndef INCLUDED_protocols_canonical_sampling_ThermodynamicMover_hh
#define INCLUDED_protocols_canonical_sampling_ThermodynamicMover_hh

// Unit Headers
#include <protocols/canonical_sampling/ThermodynamicMover.fwd.hh>

// Project Headers
#include <protocols/canonical_sampling/MetropolisHastingsMover.fwd.hh>
#include <core/id/DOF_ID_Range.hh>
#include <core/id/TorsionID_Range.hh>
#include <core/pose/Pose.fwd.hh>
#include <protocols/moves/Mover.hh>

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

#include <core/id/DOF_ID_Range.fwd.hh>
#include <utility/vector1.hh>

//Auto Headers
#include <core/id/TorsionID_Range.fwd.hh>

namespace protocols {
namespace canonical_sampling {

///@details
class ThermodynamicMover : public protocols::moves::Mover {

public:

  ///@brief
  ThermodynamicMover();

  virtual
  ~ThermodynamicMover();

  /// @brief callback executed before any Monte Carlo trials
  virtual
  void
  initialize_simulation(
    core::pose::Pose & pose,
    protocols::canonical_sampling::MetropolisHastingsMover const & metropolis_hastings_mover,
    core::Size cycle   //non-zero if trajectory is restarted
  );

  /// @brief callback executed after the Metropolis criterion is evaluated
  virtual
  void
  observe_after_metropolis(
    protocols::canonical_sampling::MetropolisHastingsMover const & metropolis_hastings_mover
  );

  /// @brief callback for proposal density ratio of last apply method
  virtual
  core::Real
  last_proposal_density_ratio();

  /// @brief callback executed after all Monte Carlo trials
  virtual
  void
  finalize_simulation(
    core::pose::Pose & pose,
    protocols::canonical_sampling::MetropolisHastingsMover const & metropolis_hastings_mover
  );

  /// @brief get whether detailed balance is preserved (i.e. no branch angle optimization during moves)
  virtual
  bool
  preserve_detailed_balance() const = 0;

  /// @brief set whether detailed balance is preserved (i.e. no branch angle optimization during moves)
  virtual
  void
  set_preserve_detailed_balance(
    bool preserve_detailed_balance
  ) = 0;

  /// @brief determine whether the move performs multiple trials on a single apply
  virtual
  bool
  is_multi_trial();

  /// @brief get change in internal score/temperature for last apply method of multiple trial movers
  virtual
  core::Real
  last_inner_score_temperature_delta();

  /// @brief get the MetropolisHastingsMover for multiple trial movers
  virtual
  protocols::canonical_sampling::MetropolisHastingsMoverAP
  metropolis_hastings_mover();

  /// @brief set the MetropolisHastingsMover for multiple trial movers
  virtual
  void
  set_metropolis_hastings_mover(
    protocols::canonical_sampling::MetropolisHastingsMoverAP metropolis_hastings_mover
  );

  /// @brief get the TorsionIDs perturbed by the mover during moves, along with their ranges
  virtual
  utility::vector1<core::id::TorsionID_Range>
  torsion_id_ranges(
    core::pose::Pose & pose
  ) = 0;

  /// @brief get the DOF_IDs perturbed by the mover during moves (not including those returned by torsion_id_ranges(), along with their ranges
  virtual
  utility::vector1<core::id::DOF_ID_Range>
  dof_id_ranges(
    core::pose::Pose & pose
  );

private:

}; //end ThermodynamicMover

} //namespace canonical_sampling
} //namespace protocols

#endif // INCLUDED_protocols_canonical_sampling_ThermodynamicMover_HH