SoedingFunc.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:
//
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/// @file src/core/scoring/constraints/SoedingFunc.hh
/// @brief Definition for Johannes Soeding-style distance restraints.
/// @author James Thompson

#ifndef INCLUDED_core_scoring_constraints_SoedingFunc_hh
#define INCLUDED_core_scoring_constraints_SoedingFunc_hh

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

// C++ Headers

namespace core {
namespace scoring {
namespace constraints {

/// @brief Derived class of class Func representing a Soeding distribution with a user-specified
/// mean and standard deviation.
class SoedingFunc : public Func {
public:

  SoedingFunc()
    : w1_(0.0), mean1_(0.0), sdev1_(0.0), w2_(0.0), mean2_(0.0), sdev2_(0.0)
  {}

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

  Real
  compute_func( Real const x ) const;

  /// @brief Returns the value of this SoedingFunc evaluated at distance x.
  Real func( Real const x ) const;

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

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

  /// @brief Calls show( out ) on this SoedingFunc.
  friend std::ostream& operator<<(std::ostream& out, const SoedingFunc& f ) {
    f.show( out );
    return out;
  } // operator<<

  /// @brief Initializes this SoedingFunc from the given istream.
  void read_data( std::istream & in );

private:
  Real w1_, mean1_, sdev1_, w2_, mean2_, sdev2_;
};

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

#endif