HackAroEnergy.hh

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//
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/// @file   core/scoring/methods/HackAroEnergy.hh
/// @brief  Electrostatics for RNA
/// @author Rhiju Das


#ifndef INCLUDED_core_scoring_hackaro_HackAroEnergy_hh
#define INCLUDED_core_scoring_hackaro_HackAroEnergy_hh

/// Unit Headers
#include <core/scoring/hackaro/HackAroEnergy.fwd.hh>
#include <core/scoring/methods/ContextIndependentTwoBodyEnergy.hh>
#include <core/kinematics/Stub.fwd.hh>

#include <core/scoring/ScoreFunction.fwd.hh>

#include <utility/vector1.hh>


namespace core {
namespace scoring {
namespace hackaro {


///
class HackAroEnergy : public methods::ContextIndependentTwoBodyEnergy  {
public:
  typedef methods::ContextIndependentTwoBodyEnergy  parent;

public:

  ///
  HackAroEnergy();

  /// 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
  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
  Distance
  atomic_interaction_cutoff() const;

  virtual
  void indicate_required_context_graphs( utility::vector1< bool > & context_graphs_required ) const;

private:

  Vector
  get_centroid( conformation::Residue const & rsd ) const;

  kinematics::Stub
  get_base_coordinate_system( conformation::Residue const & rsd, Vector const & centroid ) const;

  core::Real
  get_aro_axis_score_ANGLE(
                           Real const cos_theta,
                           Real & deriv ) const;

  core::Real
  get_aro_axis_score_DIST(
                          Real const dist,
                          Real & deriv ) const;

  void
  residue_pair_energy_aro_aro(
                              conformation::Residue const & rsd1,
                              conformation::Residue const & rsd2,
                              EnergyMap & emap) const;


  void
  eval_atom_derivative_aro_aro(
                               conformation::Residue const & rsd1,
                               conformation::Residue const & rsd2,
                               EnergyMap const & weights,
                               Vector & F1,
                               Vector & F2
                               ) const;
virtual
core::Size version() const;

private:

};


}
}
}

#endif