CSD_TorsionEnergy.hh

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// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
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/// @file   core/scoring/methods/CSD_TorsionEnergy.hh
///
/// @brief
/// @author Ian W. Davis
/// @author Kristian Kaufmann


#ifndef INCLUDED_core_scoring_methods_CSD_TorsionEnergy_hh
#define INCLUDED_core_scoring_methods_CSD_TorsionEnergy_hh

#include <core/scoring/methods/CSD_TorsionEnergy.fwd.hh>

#include <core/scoring/methods/ContextIndependentTwoBodyEnergy.hh>

namespace core {
namespace scoring {
namespace methods {


///@brief A knowledge-based torsional potential for small molecules
/// derived from the Cambridge Structural Database by KWK.
///
///@details Implemented as a two-body term to allow for torsions
/// between multi-residue ligands.
///
class CSD_TorsionEnergy : public ContextIndependentTwoBodyEnergy
{
public:

  CSD_TorsionEnergy();
  virtual ~CSD_TorsionEnergy();

  /// 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 & pose,
    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 & pose,
    ScoreFunction const & sfxn,
    EnergyMap & emap
  ) const;

  virtual
  Real
  eval_dof_derivative(
    id::DOF_ID const & dof_id,
    id::TorsionID const & tor_id,
    pose::Pose const & pose,
    ScoreFunction const & sfxn,
    EnergyMap const & weights
  ) const;

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

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

private:


}; // CSD_TorsionEnergy


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

#endif // INCLUDED_core_scoring_methods_CSD_TorsionEnergy_HH