OmegaTether.hh

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//
// (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.
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/// @file   core/scoring/OmegaTether.hh
/// @brief  OmegaTether potential class delcaration
/// @author Andrew Leaver-Fay (leaverfa@email.unc.edu)

#ifndef INCLUDED_core_scoring_OmegaTether_hh
#define INCLUDED_core_scoring_OmegaTether_hh

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

// Project Headers
#include <core/types.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>

// Utility Headers
#include <utility/pointer/ReferenceCount.hh>
#include <utility/io/izstream.hh>

#include <core/chemical/AA.hh>
#include <core/conformation/Residue.fwd.hh>
#include <utility/vector1.hh>
#include <ObjexxFCL/FArray2D.hh>

#include <numeric/interpolation/spline/Bicubic_spline.hh>

namespace core {
namespace scoring {



class OmegaTether : public utility::pointer::ReferenceCount
{
public:
  typedef pose::Pose Pose;
  typedef chemical::AA AA;

public:
  OmegaTether();
  ~OmegaTether() {}

  Real
  eval_omega_score_residue(
    AA const res_aa,
    Real const omega,
    Real const phi,
    Real const psi
  ) const;

  void
  eval_omega_score_residue(
    conformation::Residue const & res,
    Real & energy,
    Real & denergy_domega,
    Real & denergy_dphi,
    Real & denergy_dpsi
  ) const;

  void
  eval_omega_score_residue(
    AA const res_aa,
    Real const omega,
    Real const phi,
    Real const psi,
    Real & energy,
    Real & denergy_domega,
    Real & denergy_dphi,
    Real & denergy_dpsi
  ) const;


  void
  eval_omega_score_all(
    Pose & pose,
    ScoreFunction const & scorefxn
  ) const;


private:

  void read_omega_tables();
  void read_table_from_stream( utility::io::izstream &, ObjexxFCL::FArray2D< Real > &, ObjexxFCL::FArray2D< Real > &);
  void setup_interpolation( ObjexxFCL::FArray2D< Real > &, numeric::interpolation::spline::BicubicSpline  &);

  // phi-psi dependent only
  bool use_phipsi_dep_;
  utility::vector1< ObjexxFCL::FArray2D< core::Real > > omega_mus_all_, omega_sigmas_all_;
  utility::vector1< numeric::interpolation::spline::BicubicSpline > omega_mus_all_splines_,  omega_sigmas_all_splines_;
};

}
}

#endif