SplineFunc.hh

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// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
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// (C) 199x-2009 University of Washington
// (C) 199x-2009 University of California Santa Cruz
// (C) 199x-2009 University of California San Francisco
// (C) 199x-2009 Johns Hopkins University
// (C) 199x-2009 University of North Carolina, Chapel Hill
// (C) 199x-2009 Vanderbilt University

/// @file   core/scoring/constraints/SplineFunc.hh
/// @brief  Constraint function for looking up data in a histogram over which a spline is created
/// @author Stephanie Hirst (stephanie.j.hirst@vanderbilt.edu)

#ifndef INCLUDED_core_scoring_constraints_SplineFunc_hh
#define INCLUDED_core_scoring_constraints_SplineFunc_hh

// Unit Headers
#include <core/scoring/constraints/SplineFunc.fwd.hh>

// Package Headers
#include <core/scoring/constraints/Func.fwd.hh>
#include <core/scoring/constraints/Func.hh>

// Project Headers

// Utility and Numeric Headers
#include <utility/vector1.hh>
#include <numeric/interpolation/spline/Interpolator.hh>

// C++ Headers
#include <iostream>


namespace core {
  namespace scoring {
    namespace constraints {

class SplineFunc : public Func {

public:

  // @brief SplineFunc construction and destruction
  SplineFunc();
  ~SplineFunc();

  /// @brief returns a clone of this SplineFunc
  virtual
  FuncOP clone() const { return new SplineFunc( *this ); }

  /// @brief return SplineFunc member variables
  core::Real get_exp_val();

  std::string get_filename();

  std::string get_KB_description();

  core::Real get_weight();

  core::Real get_bin_size();

  core::Real get_lower_bound_x();

  core::Real get_upper_bound_x();

  core::Real get_lower_bound_y();

  core::Real get_upper_bound_y();

  core::Real get_lower_bound_dy();

  core::Real get_upper_bound_dy();

  /// @brief initialize this SplineFunc from the given izstream.
  virtual
  void read_data ( std::istream &in );

  /// @brief Returns the value of this SplineFunc evaluated at distance x.
  virtual
  core::Real func( core::Real const x ) const;

  /// @brief Returns the value of the first derivative of this SplineFunc at distance x.
  virtual
  core::Real dfunc( core::Real const x ) const;

  /// @brief show the definition of this SplineFunc to the specified output stream.
  virtual
  void show_definition( std::ostream &out ) const;

  /// @brief show some sort of stringified representation of the violations for this constraint.
  virtual
  core::Size show_violations( std::ostream &out, core::Real x, core::Size verbose_level, core::Real threshold = 1 ) const;

private:

  core::Real exp_val_;
  std::string filename_;
  std::string KB_description_;
  core::Real weight_;
  core::Real bin_size_;
  core::Real lower_bound_x_;
  core::Real lower_bound_y_;
  core::Real upper_bound_x_;
  core::Real upper_bound_y_;
  core::Real lower_bound_dy_;
  core::Real upper_bound_dy_;
  utility::vector1<core::Real> bins_vect_;
  utility::vector1<core::Real>::size_type bins_vect_size_;
  utility::vector1<core::Real> potential_vect_;
  utility::vector1<core::Real>::size_type potential_vect_size_;
  numeric::interpolation::spline::InterpolatorOP interpolator_;

}; // SplineFunc class

    } // constraints
  } // scoring
} // core

#endif