MMTorsionEnergy.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.
// (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.
// (c) For more information, see http://www.rosettacommons.org. Questions about this can be
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/// @file   core/scoring/methods/MMTorsionEnergy.hh
/// @brief  molecular mechanics torsion energy
/// @author P. Douglas Renfrew (renfrew@unc.edu)

#ifndef INCLUDED_core_scoring_methods_MMTorsionEnergy_hh
#define INCLUDED_core_scoring_methods_MMTorsionEnergy_hh

// Unit headers
#include <core/scoring/methods/MMTorsionEnergy.fwd.hh>
#include <core/scoring/mm/MMTorsionScore.hh>
#include <core/scoring/mm/MMTorsionLibrary.hh>

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

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

// C++ headers
#include <iostream>

#include <utility/vector1.hh>


namespace core {
namespace scoring {
namespace methods {

class MMTorsionEnergy : public ContextIndependentTwoBodyEnergy  {
public:
  typedef ContextIndependentTwoBodyEnergy  parent;
public:

  /// ctor
  MMTorsionEnergy();

  /// clone
  virtual
  EnergyMethodOP
  clone() const;

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

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

  /// setup for derivatives
  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 &,
    ScoreFunction const &,
    EnergyMap & emap
  ) const;

  virtual
  bool
  defines_intrares_energy( EnergyMap const & ) const ;

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

  /// @brief evaluate xyz derivatives (and not DOF derivatives)
  /// for a particular atom.
  virtual
  void
  eval_atom_derivative(
    id::AtomID const & id,
    pose::Pose const & pose,
    kinematics::DomainMap const & domain_map,
    ScoreFunction const & sfxn,
    EnergyMap const & emap,
    Vector & F1,
    Vector & F2
  ) const;


  /// @brief MMTorsionEnergy does not have an atomic interation threshold
  virtual
  Distance
  atomic_interaction_cutoff() const;

  /// @brief MMTorsionEnergy is context independent; indicates that no
  /// context graphs are required
  virtual
  void indicate_required_context_graphs( utility::vector1< bool > & ) const;

private:
  core::scoring::mm::MMTorsionScore potential_;
virtual
core::Size version() const;

};

} // namespace methods
} // namespace scoring
} // namespace core


#endif // INCLUDED_core_scoring_methods_MMTorsionEnergy_HH