PairEnergy.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.
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/// @file   core/scoring/methods/PairEnergy.hh
/// @brief  Statistically derived rotamer pair potential class declaration
/// @author Phil Bradley


#ifndef INCLUDED_core_scoring_methods_PairEnergy_hh
#define INCLUDED_core_scoring_methods_PairEnergy_hh

// Unit Headers
#include <core/scoring/methods/PairEnergy.fwd.hh>

// Package headers
#include <core/scoring/methods/ContextDependentTwoBodyEnergy.hh>
#include <core/scoring/PairEPotential.fwd.hh>
#include <core/scoring/EnergyMap.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <core/scoring/MinimizationData.fwd.hh>

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

#include <utility/vector1.hh>


// Utility headers


namespace core {
namespace scoring {
namespace methods {

///
class PairEnergy : public ContextDependentTwoBodyEnergy  {
public:
  typedef ContextDependentTwoBodyEnergy  parent;

public:

  ///
  PairEnergy();


  /// clone
  virtual
  EnergyMethodOP
  clone() const;

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

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

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

  virtual
  void
  prepare_rotamers_for_packing(
    pose::Pose const & pose,
    conformation::RotamerSetBase & set
  ) const;

  virtual
  void
  update_residue_for_packing(
    pose::Pose &,
    Size resid
  ) const;

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

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

  bool
  minimize_in_whole_structure_context( pose::Pose const & ) const { return false; }

  virtual
  bool
  defines_score_for_residue_pair(
    conformation::Residue const & res1,
    conformation::Residue const & res2,
    bool res_moving_wrt_eachother
  ) const;

  /*virtual
  void
  eval_atom_derivative_for_residue_pair(
    Size const atom_index,
    conformation::Residue const & rsd1,
    conformation::Residue const & rsd2,
    ResSingleMinimizationData const & minsingle_data1,
    ResSingleMinimizationData const & minsingle_data2,
    ResPairMinimizationData const & minpair_data,
    pose::Pose const & pose, // provides context
    kinematics::DomainMap const & domain_map,
    ScoreFunction const & sfxn,
    EnergyMap const & weights,
    Vector & F1,
    Vector & F2
  ) const;*/

  virtual
  void
  eval_residue_pair_derivatives(
    conformation::Residue const & rsd1,
    conformation::Residue const & rsd2,
    ResSingleMinimizationData const &,
    ResSingleMinimizationData const &,
    ResPairMinimizationData const & min_data,
    pose::Pose const & pose, // provides context
    EnergyMap const & weights,
    utility::vector1< DerivVectorPair > & r1_atom_derivs,
    utility::vector1< DerivVectorPair > & r2_atom_derivs
  ) 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;


  /*virtual
  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;*/

  virtual
  Distance
  atomic_interaction_cutoff() const;

  /// @details non-virtual accessor for speed
  Distance
  interaction_cutoff() const;


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

  virtual
  bool
  defines_intrares_energy( EnergyMap const & /*weights*/ ) const;

  virtual
  void
  eval_intrares_energy(
    conformation::Residue const & rsd,
    pose::Pose const & pose,
    ScoreFunction const & sfxn,
    EnergyMap & emap
  ) const;

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

private:

  // const-ref to scoring database
  PairEPotential const & potential_;
virtual
core::Size version() const;

};


}
}
}

#endif // INCLUDED_core_scoring_ScoreFunction_HH