MetricRecorder.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
// (c) addressed to University of Washington UW TechTransfer, email: license@u.washington.edu.

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


#ifndef INCLUDED_protocols_canonical_sampling_MetricRecorder_hh
#define INCLUDED_protocols_canonical_sampling_MetricRecorder_hh


// Project forward headers
#include <protocols/canonical_sampling/MetricRecorder.fwd.hh>


// Project headers
#include <protocols/canonical_sampling/ThermodynamicObserver.hh>
#include <core/types.hh>
#include <core/pose/Pose.fwd.hh>
#include <utility/io/ozstream.hh>


// External library headers


// C++ headers
#include <ctime>
#include <string>

#include <core/id/TorsionID.fwd.hh>
#include <utility/vector1.hh>



// Operating system headers


// Forward declarations


namespace protocols {
namespace canonical_sampling {


  /// @brief
class MetricRecorder : public ThermodynamicObserver
{
  // Friends


public: // Types


private: // Types




public: // Constants


private: // Constants




public: // Creation


  /// @brief Constructor
  MetricRecorder();


  /// @brief Destructor
  ~MetricRecorder();


  /// @brief Copy constructor
  MetricRecorder( MetricRecorder const & );


private: // Creation




public: // Methods: assignment


  /// @brief operator=
  MetricRecorder&
  operator=( MetricRecorder const & );


public: // Methods: comparison



public: // Methods

  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
  );

  virtual
  bool
  reinitialize_for_each_job() const { return true; };

  std::string const &
  file_name() const;

  void
  file_name(
    std::string const & file_name
  );

  core::Size
  stride() const;

  void
  stride(
    core::Size stride
  );

  bool
  cumulate_jobs() const;

  void
  cumulate_jobs(
    bool cumulate_jobs
  );

  bool
  cumulate_replicas() const;

  void
  cumulate_replicas(
    bool cumulate_replicas
  );

  bool
  prepend_output_name() const;

  void
  prepend_output_name(
    bool prepend_output_name
  );

  void
  add_torsion(
    core::id::TorsionID const & torsion_id,
    std::string name = ""
  );

  void
  add_torsion(
    core::pose::Pose const & pose,
    std::string const & rsd,
    std::string type,
    core::Size torsion,
    std::string name = ""
  );

  void
  reset(
    core::pose::Pose const & pose,
    protocols::canonical_sampling::MetropolisHastingsMoverCAP metropolis_hastings_mover = 0
  );

  void
  update_after_boltzmann(
    core::pose::Pose const & pose,
    protocols::canonical_sampling::MetropolisHastingsMoverCAP metropolis_hastings_mover = 0
  );

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

private:

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



public: // Properties




private: // Fields

  std::string file_name_;
  core::Size stride_;
  bool cumulate_jobs_;
  bool cumulate_replicas_;
  bool prepend_output_name_;
  core::Size step_count_;
  utility::io::ozstream recorder_stream_;
  utility::vector1<std::pair<core::id::TorsionID, std::string> > torsion_ids_;
  time_t last_flush_;

}; // MetricRecorder


} // namespace canonical_sampling
} // namespace protocols


#endif // INCLUDED_protocols_canonical_sampling_MetricRecorder_HH