ShortRangeTwoBodyEnergy.hh

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/// @file   core/scoring/methods/ShortRangeTwoBodyEnergy.hh
/// @brief  Short Range Two Body Energy Method base class declaration
/// @author Andrew Leaver-Fay


#ifndef INCLUDED_core_scoring_methods_ShortRangeTwoBodyEnergy_hh
#define INCLUDED_core_scoring_methods_ShortRangeTwoBodyEnergy_hh

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

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

#include <utility/vector1.hh>



namespace core {
namespace scoring {
namespace methods {

class ShortRangeTwoBodyEnergy : public TwoBodyEnergy
{
public:
  typedef TwoBodyEnergy parent;

public:

  /// @brief Constructor with EnergyMethodCreator to provide to the EnergyMethod
  /// grandparent the list of the ScoreTypes this EnergyMethod is responsible for
  /// computing
  ShortRangeTwoBodyEnergy( EnergyMethodCreatorOP );

  virtual ~ShortRangeTwoBodyEnergy();


  /// @brief how far apart must two heavy atoms be to have a zero interaction energy?
  ///
  /// @details If hydrogen atoms interact at the same range as heavy atoms, then
  /// this distance should build-in a 2 * max-bound-h-distance-cutoff buffer.
  /// There is an improper mixing here between run-time aquired chemical knowledge
  /// (max-bound-h-distance-cutoff) and compile time aquired scoring knowledge
  /// (max atom cutoff); this could be resolved by adding a boolean
  /// uses_hydrogen_interaction_distance() to the SRTBEnergy class along with
  /// a method of the ChemicalManager max_bound_h_distance_cutoff().
  virtual
  Distance
  atomic_interaction_cutoff() const = 0;


  /// @brief A derived class should return true for this function if it implements its own
  /// versions of the backbone_backbone_energy, backbone_sidechain_energy and
  /// sidechain_sidechain_energy functions.  The default sidechain_sidechain_energy implemented
  /// by the TwoBodyEnergy base class calls residue_pair_energy.  If the derived class implements its own
  /// versions of these functions, then calling code may avoid calling it on pairs of residues
  /// that are "provably distant" based on a pair of bounding spheres for a sidechains and
  /// backbones and this method's atomic_interaction_cutoff energy method.
  virtual
  bool
  divides_backbone_and_sidechain_energetics() const;


  /// @brief Batch computation of rotamer pair energies.  Need not be overriden in
  /// derived class -- by default, iterates over all pairs of rotamers,
  /// and calls derived class's residue_pair_energy method.  Since short range rotamer pairs
  /// may not need calculation, the default method looks at blocks of residue type pairs
  /// and only calls the residue_pair_energy method if the rotamer pairs are within range
  virtual
  void
  evaluate_rotamer_pair_energies(
    conformation::RotamerSetBase const & set1,
    conformation::RotamerSetBase const & set2,
    pose::Pose const & pose,
    ScoreFunction const & sfxn,
    EnergyMap const & weights,
    ObjexxFCL::FArray2D< core::PackerEnergy > & energy_table
  ) const;


  /// @brief Batch computation of rotamer/background energies.  Need not be overriden
  /// in derived class -- by default, iterates over all rotamers in the set, and calls
  /// derived class's residue_pair_energy method for each one against the background rotamer
  /// Since short range rotamer pairs may not need calculation, the default method
  /// looks at blocks of residue type pairs and only calls the residue_pair_energy method
  /// if the rotamer pairs are within range
  virtual
  void
  evaluate_rotamer_background_energies(
    conformation::RotamerSetBase const & set,
    conformation::Residue const & residue,
    pose::Pose const & pose,
    ScoreFunction const & sfxn,
    EnergyMap const & weights,
    utility::vector1< core::PackerEnergy > & energy_vector
  ) const;

  /// @brief Batch computation of rotamer/background energies.  Need not be overriden
  /// in derived class -- by default, iterates over all rotamers in the set, and calls
  /// derived class's residue_pair_energy method for each one against the background rotamer
  /// Since short range rotamer pairs may not need calculation, the default method
  /// looks at blocks of residue type pairs and only calls the residue_pair_energy method
  /// if the rotamer pairs are within range
  virtual
  void
  evaluate_rotamer_background_energy_maps(
    conformation::RotamerSetBase const & set,
    conformation::Residue const & residue,
    pose::Pose const & pose,
    ScoreFunction const & sfxn,
    EnergyMap const & weights,
    utility::vector1< EnergyMap > & emaps
  ) const;


};


}
}
}

#endif