TemperingBase.hh

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// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
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/// @file /protocols/canonical_sampling/MetropolisHastingsMover.hh
/// @brief
/// @author  Oliver Lange ( oliver.lange@tum.de )

#ifndef INCLUDED_protocols_canonical_sampling_TemperingBase_hh
#define INCLUDED_protocols_canonical_sampling_TemperingBase_hh

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

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

namespace protocols {
namespace canonical_sampling {

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

  TemperingBase();

  TemperingBase( TemperingBase const& );

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

  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
  );

  /// @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
  );

  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
  );

  /// @brief return current_temperature (in monte-carlo object)
  core::Real temperature() const;

  ///@brief  return temperature of a certain level
  core::Real temperature( core::Size level ) const;

  core::Size temperature_level() const {
    return current_temp_;
  }

  /// @brief callback executed after all Monte Carlo trials
  core::Size n_temp_levels() const;

protected:
  void set_defaults();

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

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

  virtual
  void write_to_file( std::string const& file_in, std::string const& output_name, utility::vector1< core::Real > const& wcounts );

  bool check_temp_consistency();

  bool time_for_temp_move() {
    return ++temp_trial_count_ % temperature_stride_ == 0;
  }

protected:

  core::Size current_temp() {
    return current_temp_;
  }

  //back to uninitialized state
  void clear();

  void set_temperatures( utility::vector1< core::Real > const& );

  void set_current_temp( core::Size new_temp );

  bool stats_line_output() const {
    return stats_line_output_;
  }
  bool stats_silent_output() const {
    return stats_silent_output_;
  }
  std::string const& stats_file() const {
    return stats_file_;
  }

  void generate_temp_range( core::Real temp_low, core::Real temp_high, core::Size n_levels, InterpolationType interpolation = linear );

/// ------------------ register cmdline options ---------------------------
private:
  static bool options_registered_;

public:
  static void register_options();

/// ---------------- member variables --------------------------
private:
  ///---  configurables... -----
  //temperature levels
  utility::vector1< core::Real > temperatures_;

  //attempt frequency for temperature moves
  core::Size temperature_stride_;

  //if false look for current temperature in monte_carlo_ at each move (default true)
  bool trust_current_temp_;

  //how should statistics output be written -- common options read by child-classes
  bool stats_line_output_;
  bool stats_silent_output_;
  std::string stats_file_;

  //job object to report on temperatures
  protocols::jd2::JobOP job_;

  //if not initialized when simulations starts call init_from_options()
  bool instance_initialized_;

  //current temperature level
  core::Size current_temp_;

  //counting calls to temp_moves (-->temperature_stride_)
  core::Size temp_trial_count_;
}; //end TemperingBase

} //namespace canonical_sampling
} //namespace protocols

#endif //INCLUDED_protocols_canonical_sampling_TemperingBase_HH