MMBondAngleEnergy.hh

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//
// (c) Copyright Rosetta Commons Member Institutions.
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/// @file   core/scoring/methods/MMBondAngleEnergy.hh
/// @brief  molecular mechanics bond angle energy
/// @author Colin A. Smith (colin.smith@ucsf.edu)

#ifndef INCLUDED_core_scoring_methods_MMBondAngleEnergy_hh
#define INCLUDED_core_scoring_methods_MMBondAngleEnergy_hh

// Unit headers
#include <core/scoring/methods/MMBondAngleEnergy.fwd.hh>
#include <core/scoring/mm/MMBondAngleResidueTypeParamSet.hh>

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

#include <core/scoring/mm/MMBondAngleScore.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 MMBondAngleEnergy : public ContextIndependentTwoBodyEnergy  {
public:
  typedef ContextIndependentTwoBodyEnergy  parent;
public:

  ///
  MMBondAngleEnergy( methods::EnergyMethodOptions const & options );

  ///
  MMBondAngleEnergy( MMBondAngleEnergy const & src );

  ~MMBondAngleEnergy();

  /// 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
  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 & /*weights*/ ) const ;

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

  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 MMBondAngleEnergy does not have an atomic interation threshold
  virtual
  Distance
  atomic_interaction_cutoff() const;

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

  /// @brief set underlying MMBondAngleResidueTypeParamSet
  void
  residue_type_param_set( core::scoring::mm::MMBondAngleResidueTypeParamSetOP param_set ) {
    param_set_ = param_set;
  }

  /// @brief get underlying MMBondAngleResidueTypeParamSet
  core::scoring::mm::MMBondAngleResidueTypeParamSetOP
  residue_type_param_set() {
    return param_set_;
  }

  /// @brief get underlying MMBondAngleResidueTypeParamSet
  core::scoring::mm::MMBondAngleResidueTypeParamSetCOP
  residue_type_param_set() const {
    return param_set_;
  }

private:
  bool
  score_atom_centrally(
    core::chemical::ResidueType const & restype,
    Size atomno
  ) const;

private:
  core::scoring::mm::MMBondAngleResidueTypeParamSetOP param_set_;
  core::scoring::mm::MMBondAngleScore potential_;
  utility::vector1<std::string> central_atoms_to_score_;
virtual
core::Size version() const;

};

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


#endif // INCLUDED_core_scoring_methods_MMBondAngleEnergy_HH