BackrubSidechainMover.hh

Go to the documentation of this file.

// -*- 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/backrub/BackrubSidechainMover.hh
/// @brief
/// @author

#ifndef INCLUDED_protocols_backrub_BackrubSidechainMover_hh
#define INCLUDED_protocols_backrub_BackrubSidechainMover_hh

// Unit Headers
#include <protocols/backrub/BackrubSidechainMover.fwd.hh>

// Project Headers
#include <protocols/canonical_sampling/ThermodynamicMover.hh>
// AUTO-REMOVED #include <protocols/backrub/BackrubMover.hh>
// AUTO-REMOVED #include <protocols/simple_moves/sidechain_moves/SidechainMover.hh>
#include <core/pose/Pose.fwd.hh>

// Numeric Headers
// AUTO-REMOVED #include <numeric/MultiDimensionalHistogram.hh>

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

#include <core/pack/task/TaskFactory.fwd.hh>
#include <protocols/backrub/BackrubMover.fwd.hh>
#include <protocols/simple_moves/sidechain_moves/SidechainMover.fwd.hh>
#include <utility/vector0.hh>
#include <numeric/MultiDimensionalHistogram.fwd.hh>


namespace protocols {
namespace backrub {

///@details
class BackrubSidechainMover : public protocols::canonical_sampling::ThermodynamicMover {

public:

  ///@brief
  BackrubSidechainMover();

  ///@brief
  BackrubSidechainMover(
    BackrubSidechainMover const & mover
  );

  virtual
  ~BackrubSidechainMover();

  virtual
  protocols::moves::MoverOP
  clone() const;

  virtual
  protocols::moves::MoverOP
  fresh_instance() const;

  virtual
  std::string
  get_name() const;

  virtual
  void
  parse_my_tag(
    utility::tag::TagPtr const tag,
    protocols::moves::DataMap & data,
    protocols::filters::Filters_map const & filters,
    protocols::moves::Movers_map const & movers,
    core::pose::Pose const & pose
  );

  void
  update_segments(
    core::pose::Pose const & pose
  );

  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
  );

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

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

  virtual
  void
  finalize_simulation(
    core::pose::Pose & pose,
    protocols::canonical_sampling::MetropolisHastingsMover const & metropolis_hastings_mover
  );

  utility::vector1<core::Size> const &
  pivot_residues() const;

  void
  set_pivot_residues(
    utility::vector1<core::Size> const & pivot_residues
  );

  core::pack::task::TaskFactoryCOP
  task_factory() const;

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

  /// @brief get the probability of uniformly sampling chi angles
  core::Real
  prob_uniform() const;

  /// @brief set the probability of uniformly sampling chi angles
  void
  set_prob_uniform(
    core::Real prob_uniform
  );

  /// @brief get the probability of sampling within the same rotamer
  core::Real
  prob_withinrot() const;

  /// @brief set the probability of sampling within the same rotamer
  void
  set_prob_withinrot(
    core::Real prob_withinrot
  );

  core::Real
  prob_random_pert_current() const;

  void
  set_prob_random_pert_current(
    core::Real prob_pert
  );

  /// @brief get whether detailed balance is preserved
  virtual
  bool
  preserve_detailed_balance() const;

  /// @brief set whether detailed balance is preserved
  virtual
  void
  set_preserve_detailed_balance(
    bool preserve_detailed_balance
  );

  /// @brief get whether to exit during initialize_simulation if the mm_bend term isn't turned on
  bool
  require_mm_bend() const;

  /// @brief set whether to exit during initialize_simulation if the mm_bend term isn't turned on
  void
  set_require_mm_bend(
    bool require_mm_bend
  );

  /// @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
  );

  /// @brief get whether to record mover statistics or not
  bool
  record_statistics() const;

  /// @brief set whether to record mover statistics or not
  void
  set_record_statistics(
    bool record_statistics
  );

  /// @brief get filename for statistics output
  std::string const &
  statistics_filename() const;

  /// @brief set filename for statistics output
  void
  set_statistics_filename(
    std::string const & statistics_filename
  );

  void
  reset_statistics();

  void
  output_statistics(
    std::ostream & out
  );

private:

  void
  setup_histograms();

  void
  record_histograms(
    bool accept
  );

  void
  update_type();

  protocols::backrub::BackrubMoverOP backrub_mover_;
  protocols::simple_moves::sidechain_moves::SidechainMoverOP sidechain_mover_;
  utility::vector1<core::Size> valid_segments_;
  core::Size last_valid_segment_index_;
  core::Real last_chi1_pre_;
  core::Real last_chi1_post_;
  bool record_statistics_;
  std::string statistics_filename_;
  utility::vector1<numeric::MultiDimensionalHistogram> proposal_hists_;
  utility::vector1<numeric::MultiDimensionalHistogram> accept_hists_;

}; //end BackrubSidechainMover

} //namespace backrub
} //namespace protocols

#endif // INCLUDED_protocols_backrub_BackrubSidechainMover_HH