DOFHistogramRecorder.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/simple_moves/DOFHistogramRecorder.hh
///
/// @brief
/// @author


#ifndef INCLUDED_protocols_simple_moves_DOFHistogramRecorder_hh
#define INCLUDED_protocols_simple_moves_DOFHistogramRecorder_hh


// Project forward headers
#include <protocols/simple_moves/DOFHistogramRecorder.fwd.hh>


// Project headers
// AUTO-REMOVED #include <numeric/MultiDimensionalHistogram.hh>
// AUTO-REMOVED #include <core/id/DOF_ID.hh>
#include <core/id/DOF_ID_Range.fwd.hh>
#include <core/types.hh>
#include <core/pose/Pose.fwd.hh>
#include <utility/vector1.hh>


// External library headers


// C++ headers
// AUTO-REMOVED #include <string>

#include <core/id/DOF_ID.fwd.hh>
#include <core/id/types.hh>
#include <utility/vector0.hh>
#include <numeric/MultiDimensionalHistogram.fwd.hh>
#include <numeric/types.hh>



// Operating system headers


// Forward declarations


namespace protocols {
namespace simple_moves {


  /// @brief
class DOFHistogramRecorder
{
  // Friends


public: // Types


private: // Types




public: // Constants


private: // Constants




public: // Creation


  /// @brief Constructor
  DOFHistogramRecorder();


  /// @brief Destructor
  ~DOFHistogramRecorder();


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


private: // Creation




public: // Methods: assignment


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


public: // Methods: comparison



public: // Methods

  core::Size
  num_bins() const
  {
    return num_bins_;
  }

  void
  num_bins(
    core::Size num_bins
  )
  {
    num_bins_ = num_bins;
  }

  void
  insert_dofs_by_residue(
    core::pose::Pose const & pose,
    utility::vector1<core::id::DOF_ID_Range> dof_ranges
  );

  utility::vector1<utility::vector1<core::id::DOF_ID> > const &
  dofs() const
  {
    return dofs_;
  }

  utility::vector1<numeric::MultiDimensionalHistogram> const &
  histograms() const
  {
    return histograms_;
  }

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

  void
  write_mse_summary(
    std::ostream & os
  ) const;


private:



public: // Properties




private: // Fields

  utility::vector1<utility::vector1<core::id::DOF_ID> > dofs_;
  utility::vector1<numeric::MultiDimensionalHistogram> histograms_;
  utility::vector1<utility::vector1<core::Real> > dof_values_;
  numeric::Size num_bins_;

}; // DOFHistogramRecorder


std::ostream & operator << (
  std::ostream & os,
  DOFHistogramRecorder const & dof_recorder
);


utility::vector1<core::Real>
uniform_dof_distribution(
  core::id::DOF_Type dof_type,
  core::Size num_bins,
  core::Real min,
  core::Real max
);


} // namespace moves
} // namespace protocols


#endif // INCLUDED_protocols_simple_moves_DOFHistogramRecorder_HH