Func.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
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/// @file src/core/scoring/constraints/Func.hh
/// @brief Definition for functions used in definition of constraints.
/// @author Andrew Leaver-Fay
/// @author James Thompson
/// @author Oliver Lange

#ifndef INCLUDED_core_scoring_constraints_Func_hh
#define INCLUDED_core_scoring_constraints_Func_hh

#include <utility/pointer/ReferenceCount.hh>

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

namespace core {
namespace scoring {
namespace constraints {

/// @brief Func is an abstract base class representing a function used to define
/// constraints, in which func(r) gives the constraint score for the given value
/// r.
class Func : public utility::pointer::ReferenceCount {
public:
  ///@brief Automatically generated virtual destructor for class deriving directly from ReferenceCount
  virtual ~Func();

  virtual
  FuncOP clone() const = 0;

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

  /// @brief Returns a value representing this function evaluated at a given
  /// point.
  virtual
  Real
  func( Real const ) const = 0;

  /// @brief Returns a value representing the derivative of this function
  /// evaluated at a given point.
  virtual
  Real
  dfunc( Real const ) const = 0;

  /// @brief Estimates the derivative of this function at a given radius by
  /// calculating the slope of the secant line from func(r) and func(r+1e-05).
  virtual
  Real estimate_dfunc( Real const r ) const;

  /// @brief Estimates the derivative of this function at a given radius by
  /// calculating the slope of the secant line from func(r) and func(r+h).
  virtual
  Real estimate_dfunc( Real const r, Real const h ) const;

  /// @brief Prints out space-delimited columns for r, func, dfunc and
  /// dfunc_est. The values for func, dfunc and dfunc_est are plotted as a
  /// function of r, which is varied from 2-20 in steps of 0.5. The value for
  /// dfunc_est is the estimated by the method estimate_dfunc( r ).
  virtual void show( std::ostream & out ) const;

  /// @brief shows the definition of this function, usually the string type of
  /// function and the parameters passed in to the constructor.
  virtual void show_definition( std::ostream & out ) const;

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

  friend std::ostream& operator<<(std::ostream& out, const Func& f );
}; // class Func

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

#endif