PDBTrajectoryRecorder.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/PDBTrajectoryRecorder.hh
///
/// @brief
/// @author


#ifndef INCLUDED_protocols_canonical_sampling_PDBTrajectoryRecorder_hh
#define INCLUDED_protocols_canonical_sampling_PDBTrajectoryRecorder_hh


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


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


// External library headers


// C++ headers
#include <string>


// Operating system headers


// Forward declarations


namespace protocols {
namespace canonical_sampling {


  /// @brief
class PDBTrajectoryRecorder : public protocols::canonical_sampling::TrajectoryRecorder {
  typedef TrajectoryRecorder Parent;
public:
  /// @brief Constructor
  PDBTrajectoryRecorder();

  /// @brief Destructor
  ~PDBTrajectoryRecorder();

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

private:
  //assignment not allowed
  /// @brief operator=
  PDBTrajectoryRecorder&
  operator=( PDBTrajectoryRecorder const & );

public:
  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 void reset(
    protocols::moves::MonteCarlo const& mc,
    protocols::canonical_sampling::MetropolisHastingsMoverCAP metropolis_hastings_mover = 0
  );

  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,
    protocols::canonical_sampling::MetropolisHastingsMoverCAP metropolis_hastings_mover = 0
  );

  utility::io::ozstream trajectory_stream_;

}; // PDBTrajectoryRecorder


} // namespace canonical_sampling
} // namespace protocols


#endif // INCLUDED_protocols_canonical_sampling_PDBTrajectoryRecorder_HH