CharmmPeriodicFunc.hh

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/// @file src/core/scoring/constraints/CharmmPeriodicFunc.hh
/// @brief Definition for a periodic function used in constraints.
/// @brief feel free to add definitions for other (derived) periodic functions to this file
/// @author Florian Richter

#ifndef INCLUDED_core_scoring_constraints_CharmmPeriodicFunc_hh
#define INCLUDED_core_scoring_constraints_CharmmPeriodicFunc_hh

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

#include <utility/pointer/ReferenceCount.hh>

//#include <numeric/angle.functions.hh>


namespace core {
namespace scoring {
namespace constraints {


/// @brief function of type y = 0.5 * k * (1 - cos(n * (x - x0) ) )
class CharmmPeriodicFunc : public Func {

public:
  CharmmPeriodicFunc ( Real const x0_in, Real const k_in, Real const n_periodic_in) : x0_( x0_in ), k_( k_in ), n_periodic_( n_periodic_in ){}

  FuncOP
  clone() const { return new CharmmPeriodicFunc( *this ); }

  Real func( Real const x ) const;
  Real dfunc( Real const x ) const;

  void read_data( std::istream& in );

  void show_definition( std::ostream &out ) const;

  Size
  show_violations( std::ostream& out, Real x, Size verbose_level, core::Real threshold = 1 ) const;


private:
  Real x0_;
  Real k_;
  Real n_periodic_;


}; //charmm periodic func



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


#endif