RNA_BaseBaseEnergy.hh

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// 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   core/scoring/rna/RNA_BaseBaseEnergy.hh
/// @brief  Statistically derived rotamer pair potential class declaration
/// @author Phil Bradley


#ifndef INCLUDED_core_scoring_rna_RNA_BaseBaseEnergy_hh
#define INCLUDED_core_scoring_rna_RNA_BaseBaseEnergy_hh

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

// Package headers
#include <core/scoring/methods/WholeStructureEnergy.hh>
#include <core/scoring/rna/RNA_LowResolutionPotential.fwd.hh>

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

// Utility headers


namespace core {
namespace scoring {
namespace rna {

///

// Note that this could *almost* be a TwoBodyContextIndependentEnergy.
// The problem is that for low resolution structures,
// the base pair and base stack list needs to be filtered to
// disallow a single base edge from forming multiple base pairs, or
// for two bases to both pair and stack.
//


class RNA_BaseBaseEnergy : public methods::WholeStructureEnergy {
public:

  ///
  RNA_BaseBaseEnergy();


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

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

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

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

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

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

  virtual
  Distance
  atomic_interaction_cutoff() const;

  virtual
  void indicate_required_context_graphs( utility::vector1< bool > & ) const {}


  // Undefinded, comented out to make python bindings complile
  //void
  //figure_out_rna_base_pairs_to_score() const;

  // Undefinded, comented out to make python bindings complile
  //void
  //figure_out_rna_base_stacks_to_score() const;

  // Undefinded, comented out to make python bindings complile
  //void
  //figure_out_which_interactions_to_score() const;


  /////////////////////////////////////////////////////////////////////////////
  // data
  /////////////////////////////////////////////////////////////////////////////

private:

  // const-ref to scoring database
  rna::RNA_LowResolutionPotential const & rna_low_resolution_potential_;

};


}
}
}

#endif // INCLUDED_core_scoring_ScoreFunction_HH