MetropolisHastingsMover.hh

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

#ifndef INCLUDED_protocols_canonical_sampling_MetropolisHastingsMover_hh
#define INCLUDED_protocols_canonical_sampling_MetropolisHastingsMover_hh

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

// Project Headers
#include <protocols/moves/MonteCarlo.fwd.hh>
#include <core/pose/Pose.fwd.hh>
#include <numeric/random/WeightedSampler.hh>

// Utility Headers
#include <core/types.hh>
#include <utility/vector0.hh>
#include <utility/vector1.hh>

#include <protocols/canonical_sampling/ThermodynamicMover.fwd.hh>
#include <protocols/canonical_sampling/ThermodynamicObserver.fwd.hh>

#ifdef WIN32
  #include <protocols/canonical_sampling/ThermodynamicMover.hh>
  #include <protocols/canonical_sampling/ThermodynamicObserver.hh>
#endif


namespace protocols {
namespace canonical_sampling {

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

public:

  MetropolisHastingsMover();

  MetropolisHastingsMover(
    MetropolisHastingsMover const & metropolis_hastings_mover
  );

  virtual
  ~MetropolisHastingsMover();

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

  virtual
  std::string
  get_name() const;

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

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

  virtual
  bool
  reinitialize_for_each_job() const;

  virtual
  bool
  reinitialize_for_new_input() 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
  );

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

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

  void
  set_tempering(
    TemperatureControllerOP
  );

  TemperatureControllerCOP
  tempering() const;

  core::Size
  ntrials() const { return ntrials_; }

  void
  set_ntrials(
    core::Size ntrials
  );

  std::string const &
  output_name() const;

  void
  set_output_name(
    std::string const & output_name
  );

  std::string
  output_file_name(
    std::string const & suffix,
    bool cumulate_jobs = false,
    bool cumulate_replicas = false
  ) const;

  bool
  finished() const;

  virtual
  ThermodynamicMoverOP
  random_mover();

  virtual
  void
  add_mover(
    ThermodynamicMoverOP mover,
    core::Real weight,
    utility::tag::TagPtr const& subtag
  );

  virtual void
  add_mover(
    ThermodynamicMoverOP mover,
    core::Real weight
  );

  void
  add_backrub_mover(
    core::Real weight
  );

  void
  add_small_mover(
    core::Real weight
  );

  void
  add_shear_mover(
    core::Real weight
  );

  void
  add_sidechain_mover(
    core::Real weight,
    core::Real prob_uniform,
    core::Real prob_withinrot,
    bool preserve_cbeta
  );

  void
  add_sidechain_mc_mover(
    core::Real weight,
    core::Real prob_uniform,
    core::Real prob_withinrot,
    bool preserve_cbeta,
    core::Size ntrials
  );

  void
  add_observer(
    ThermodynamicObserverOP observer
  );

  ThermodynamicMover const&
  last_move() const;

  bool
  last_accepted() const {
    return last_accepted_;
  }

protected:

  TemperatureControllerOP const&
  tempering() { return tempering_; }

  ThermodynamicMoverOP
  mover_by_index(numeric::Size idx) const
  {
    return movers_[idx];
  }

  void wind_down_simulation( core::pose::Pose& pose);

  //initialize all movers
  //return cycle number if a restart, 0 otherwise
  core::Size prepare_simulation( core::pose::Pose& pose);

  void set_last_accepted( bool setting ) {
    last_accepted_ = setting;
  }

  void set_last_move( ThermodynamicMoverOP setting );

  typedef utility::vector1< ThermodynamicObserverOP > ObserverList;
  ObserverList const& observers() { return observers_; }

  protocols::moves::MonteCarlo& nonconst_monte_carlo();
private:

  ///configurables...
  protocols::moves::MonteCarloOP monte_carlo_;
  core::Size ntrials_;
  std::string output_name_;
  utility::vector1< ThermodynamicMoverOP > movers_;
  utility::vector1< ThermodynamicObserverOP > observers_;
  TemperatureControllerOP tempering_;

  //helper
  numeric::random::WeightedSampler weighted_sampler_;

  ///some status is necessary for the observers
  ThermodynamicMoverOP last_move_;
  bool last_accepted_;
  core::Size trial_;

  //internal book keeping
  bool output_name_from_job_distributor_;

}; //end MetropolisHastingsMover

} //namespace canonical_sampling
} //namespace protocols

#endif //INCLUDED_protocols_canonical_sampling_MetropolisHastingsMover_HH