RNA_ChemicalShiftEnergy.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.
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// (c) The Rosetta software is developed by the contributing members of the Rosetta Commons.
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/// @file   core/scoring/rna/chemical_shift/RNA_ChemicalShiftEnergy.hh
/// @brief  Energy score based on the agreement between experimentally determined and theoretically calculated NMR chemical_shift
/// @author Parin Sripakdeevong (sripakpa@stanford.edu)


#ifndef INCLUDED_core_scoring_rna_chemical_shift_RNA_ChemicalShiftEnergy_HH
#define INCLUDED_core_scoring_rna_chemical_shift_RNA_ChemicalShiftEnergy_HH

// Package headers
#include <core/scoring/methods/WholeStructureEnergy.hh>
#include <core/scoring/ScoreType.hh>
#include <core/scoring/rna/chemical_shift/RNA_ChemicalShiftPotential.hh>

// Project headers
#include <core/pose/Pose.fwd.hh>
#include <core/types.hh>
#include <numeric/xyzVector.hh>


// Utility headers


namespace core {
namespace scoring {
namespace rna {
namespace chemical_shift {


/////////////////////////////////////////////////////////////////////////////
class RNA_ChemicalShiftEnergy : public methods::WholeStructureEnergy{

public:
  typedef methods::WholeStructureEnergy  parent;

public:

  RNA_ChemicalShiftEnergy();

  /// clone
  virtual
  methods::EnergyMethodOP
  clone() const;

  /////////////////////////////////////////////////////////////////////////////
  // scoring
  /////////////////////////////////////////////////////////////////////////////

  void
  setup_for_scoring( pose::Pose & , ScoreFunction const & ) const;

  void
  setup_for_derivatives( pose::Pose & , ScoreFunction const & ) const;

  /////////////////////////////////
  void
  finalize_total_energy( 
        pose::Pose & pose, 
        ScoreFunction const &, 
        EnergyMap & totals
    ) const;

  /////////////////////////////////
  void
  eval_atom_derivative(
    id::AtomID const & atom_id,
    pose::Pose const & pose,
    kinematics::DomainMap const & domain_map,
    ScoreFunction const &,
    EnergyMap const & weights,
    Vector & F1,
    Vector & F2 ) const;

  void
  indicate_required_context_graphs(
    utility::vector1< bool > & /*context_graphs_required*/
  ) const {}

private:

  RNA_ChemicalShiftPotential rna_chemical_shift_potential_; //Can I make this not mutable?

  virtual
  core::Size version() const;

};


} // chemical_shift
} // rna
} // scoring
} // core

#endif // INCLUDED_core_scoring_methods_RG_Energy_RNA_HH