ParallelTempering.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) 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
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/// @file /protocols/canonical_sampling/MetropolisHastingsMover.hh
/// @brief Implement replica exchange in the MetropolisHastingsMover Framework.
/// @author Oliver Lange ( oliver.lange@tum.de )

#ifndef INCLUDED_protocols_canonical_sampling_ParallelTempering_hh
#define INCLUDED_protocols_canonical_sampling_ParallelTempering_hh

#ifdef USEMPI
#include <mpi.h> //keep first
#endif

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

// Project Headers
#include <protocols/moves/MonteCarlo.fwd.hh>
#include <protocols/canonical_sampling/TemperatureController.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>
#include <utility/vector0.hh>

// C Headers
#include <time.h>

namespace protocols {
namespace canonical_sampling {

///@details
class ParallelTempering : public protocols::canonical_sampling::TemperingBase {
  typedef TemperingBase Parent;
public:

  ParallelTempering();

  //important d'tor to delete some C-style arrays
  ~ParallelTempering();

  ParallelTempering( ParallelTempering const& );

  ParallelTempering& operator=( ParallelTempering const& );

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

  virtual
  std::string
  get_name() const;

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

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

  /// @brief execute the temperatur move ( called by observer_after_metropolis )
  /// returns the current temperatur in kT.
  core::Real
  temperature_move( core::Real score);

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

protected:
  void set_defaults();
  /// @brief Assigns user specified values to primitive members using command line options
  void init_from_options();

#ifdef USEMPI
  MPI_Comm const& mpi_comm() const {
    return mpi_comm_;
  }

  void set_mpi_comm( MPI_Comm const& );

#endif

  int rank() {
    return rank_;
  }

private:
  void deallocate_buffers();
  void allocate_buffers( core::Size );
  void setup_exchange_schedule( Size nlevels );
  void shuffle_temperatures( double *energies );
/// ------------------ register cmdline options ---------------------------

private:
  static bool options_registered_;

public:
  static void register_options();

/// ---------------- member variables --------------------------

private:
#ifdef USEMPI
  MPI_Comm mpi_comm_;
#endif
// rank within mpi_comm_
  int rank_;
  typedef utility::vector1<std::pair<int, int> > ExchangeSchedule;
  utility::vector0< ExchangeSchedule > exchange_schedules_;
  core::Size last_exchange_schedule_;
  // C-style arrays for communication in MPI
  double *last_energies_;
  int *rank2tlevel_;
  int *tlevel2rank_;
  std::map<std::pair<int, int>, core::Size> exchange_attempts_;
  std::map<std::pair<int, int>, core::Size> exchange_accepts_;
  clock_t start_time_;
  clock_t total_mpi_wait_time_;

}; //end ParallelTempering

} //namespace canonical_sampling
} //namespace protocols

#endif //INCLUDED_protocols_canonical_sampling_ParallelTempering_HH