HamiltonianExchange.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_HamiltonianExchange_hh
#define INCLUDED_protocols_canonical_sampling_HamiltonianExchange_hh

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

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

// Project Headers
//#include <protocols/jd2/Job.fwd.hh>

#include <core/pose/Pose.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>

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

namespace protocols {
namespace canonical_sampling {

///@details
class HamiltonianExchange : public protocols::canonical_sampling::TemperingBase {
  typedef TemperingBase Parent;
  typedef utility::vector1< core::Size > GridCoord;
  typedef utility::vector1< GridCoord > Grid;

public:

  HamiltonianExchange();

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

  HamiltonianExchange( HamiltonianExchange const& );

  HamiltonianExchange& operator=( HamiltonianExchange 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 not possible for HamExchange -- exit with ERROR if called
  core::Real
  temperature_move( core::Real score );


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

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

  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
  );

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

  void show( std::ostream& ) const;

  void next_exchange_schedule();

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

  /// @brief return to uninitialized status
  void clear();

  /// @brief initialize temperatures and weights from file, return false if IO error occurrs
  virtual bool initialize_from_file( std::string const& filename );


#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 setup_exchange_schedule();
  void find_exchange_partner( int& partner, bool& is_master );
  ///@brief small helper function; compute unique key out of (z1, z2, ... , zN) excluding zD
  core::Size coord2key(
    GridCoord const& coord,
    GridCoord const& max_coord,
    Size exclude_dim = 0
  );
/// ------------------ 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_;

  /// the different score-funcitons
  utility::vector1< core::scoring::ScoreFunctionOP > hamiltonians_;

  // exchange schedule determines which nodes try to swap at a given trial phase
  typedef utility::vector1<std::pair<int, int> > ExchangeSchedule;
  utility::vector0< ExchangeSchedule > exchange_schedules_;
  core::Size current_exchange_schedule_;

  // exchange happens between neighbouring cells in a D dimensional grid
  // in temperature replica-exchange usually D=1.
  Grid exchange_grid_;
  core::Size exchange_grid_dimension_;
  bool successfully_initialized_;
}; //end HamiltonianExchange

/// @brief Test IO operator for debug and Python bindings
std::ostream& operator << ( std::ostream & os, HamiltonianExchange const& );

} //namespace canonical_sampling
} //namespace protocols

#endif //INCLUDED_protocols_canonical_sampling_HamiltonianExchange_HH