RNA_PairwiseLowResolutionEnergy.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.
// (c) For more information, see http://www.rosettacommons.org. Questions about this can be
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/// @file   core/scoring/rna/RNA_PairwiseLowResolutionEnergy.hh
/// @brief  Statistically derived rotamer pair potential class declaration
/// @author Phil Bradley
/// @author Rhiju Das


#ifndef INCLUDED_core_scoring_rna_RNA_PairwiseLowResolutionEnergy_hh
#define INCLUDED_core_scoring_rna_RNA_PairwiseLowResolutionEnergy_hh

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

// Package headers
#include <core/scoring/methods/ContextIndependentTwoBodyEnergy.hh>
#include <core/scoring/rna/RNA_LowResolutionPotential.fwd.hh>
// AUTO-REMOVED #include <core/scoring/rna/RNA_RawBaseBaseInfo.hh>
#include <core/scoring/rna/RNA_RawBaseBaseInfo.fwd.hh>
// AUTO-REMOVED #include <core/kinematics/Stub.hh>

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

#include <core/kinematics/Stub.fwd.hh>
#include <utility/vector1.hh>


// Utility headers


namespace core {
namespace scoring {
namespace rna {

///

class RNA_PairwiseLowResolutionEnergy : public methods::ContextIndependentTwoBodyEnergy  {
public:
  typedef methods::ContextIndependentTwoBodyEnergy  parent;
public:

  ///
  RNA_PairwiseLowResolutionEnergy();


  /// 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
  setup_for_packing( pose::Pose & pose, utility::vector1< bool > const &, utility::vector1< bool > const & designing_residues ) const;

  virtual
  void
  residue_pair_energy(
    conformation::Residue const & rsd1,
    conformation::Residue const & rsd2,
    pose::Pose const & pose,
    ScoreFunction const &,
    EnergyMap & emap
  ) const;

  virtual
  void
  eval_intrares_energy(
    conformation::Residue const &,
    pose::Pose const &,
    ScoreFunction const &,
    EnergyMap &
  ) const {}

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

  virtual
  bool
  defines_intrares_energy( EnergyMap const & /*weights*/ ) const { return false; }

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

  virtual
  Distance
  atomic_interaction_cutoff() const;

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


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

private:
  void
  get_centroid_information(
                           conformation::Residue const & rsd1,
                           conformation::Residue const & rsd2,
                           pose::Pose const & pose,
                           Vector & centroid1,
                           Vector & centroid2,
                           kinematics::Stub & stub1,
                           kinematics::Stub & stub2 ) const;

  //Need to get rid of the following...
  Real
  rna_base_pair_pairwise_pair_energy(
                                           conformation::Residue const & rsd1,
                                           conformation::Residue const & rsd2
                                           ) const;

  Real
  rna_base_axis_pairwise_pair_energy(
                                           conformation::Residue const & rsd1,
                                           conformation::Residue const & rsd2
                                           ) const;

  Real
  rna_base_stagger_pairwise_pair_energy(
                                           conformation::Residue const & rsd1,
                                           conformation::Residue const & rsd2
                                           ) const;

  Real
  rna_base_stack_pairwise_pair_energy(
                                           conformation::Residue const & rsd1,
                                           conformation::Residue const & rsd2
                                           ) const;

  Real
  rna_base_stack_axis_pairwise_pair_energy(
                                           conformation::Residue const & rsd1,
                                           conformation::Residue const & rsd2
                                           ) const;

  void
  clean_up_rna_two_body_energy_tables(
                                      scoring::rna::RNA_RawBaseBaseInfo & raw_base_base_info,
                                      pose::Pose & pose ) const;

private:

  // const-ref to scoring database
  rna::RNA_LowResolutionPotential const & rna_low_resolution_potential_;
  mutable rna::RNA_RawBaseBaseInfoAP rna_raw_base_base_info_;
  mutable bool might_be_designing_;
virtual
core::Size version() const;

};


}
}
}

#endif // INCLUDED_core_scoring_ScoreFunction_HH