ElecDensAtomwiseEnergy.hh

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// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
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/// @file   src/core/scoring/electron_density_atomwise/ElecDensAtomwiseEnergy.hh
/// @brief  Declaration for elec_dens_atomwise scoring method
/// @author Fang-Chieh Chou

#ifndef INCLUDED_core_scoring_electron_density_atomwise_ElecDensAtomwiseEnergy_HH
#define INCLUDED_core_scoring_electron_density_atomwise_ElecDensAtomwiseEnergy_HH

// Package headers
#include <core/scoring/methods/ContextIndependentLRTwoBodyEnergy.hh>
#include <core/scoring/ScoreFunction.fwd.hh>

// Project headers
#include <core/pose/Pose.fwd.hh>
#include <core/id/TorsionID.fwd.hh>
#include <core/id/DOF_ID.fwd.hh>
#include <core/types.hh>
#include <core/conformation/Residue.fwd.hh>
#include <core/conformation/symmetry/SymmetryInfo.fwd.hh>


namespace core {
namespace scoring {
namespace electron_density_atomwise {

class ElecDensAtomwiseEnergy : public methods::ContextIndependentLRTwoBodyEnergy {
public:
  typedef methods::ContextIndependentLRTwoBodyEnergy parent;

public:

  ///
  ElecDensAtomwiseEnergy();

  ///
  virtual ~ElecDensAtomwiseEnergy();

  virtual
  methods::EnergyMethodOP
  clone() const;

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

  /////////////////////////////////////////////////////////////////////////////

  methods::LongRangeEnergyType
  long_range_type() const;

  ///
  virtual
  bool
  defines_residue_pair_energy (
    pose::Pose const & pose,
    Size res1,
    Size res2
  ) const;


  ///
  virtual
  bool
  defines_intrares_energy ( EnergyMap const & ) const {
    return true;
  }

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


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


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

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

  using parent::finalize_total_energy;

  ///
  virtual
  void
  finalize_total_energy (
    pose::Pose const &,
    ScoreFunction const &,
    EnergyMap &
  ) const {
    return;
  }

private:
  mutable bool pose_is_proper;
  virtual
  core::Size version() const;
};

} // electron_density_atomwise
} // scoring
} // core


#endif