ChemicalShiftAnisotropyEnergy.hh

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// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
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// (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/ChemicalShiftAnisotropyEnergy.hh
/// @brief  CSP energy
/// @author Lei Shi


#ifndef INCLUDED_core_scoring_methods_ChemicalShiftAnisotropyEnergy_hh
#define INCLUDED_core_scoring_methods_ChemicalShiftAnisotropyEnergy_hh

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

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

#include <core/scoring/ScoreType.hh>
#include <core/id/AtomID_Map.hh>

// AUTO-REMOVED #include <utility/vector1.hh>

//Objexx headers
// AUTO-REMOVED #include <ObjexxFCL/format.hh>
// AUTO-REMOVED #include <ObjexxFCL/char.functions.hh>
// AUTO-REMOVED #include <ObjexxFCL/string.functions.hh>
// AUTO-REMOVED #include <ObjexxFCL/Fmath.hh>


// Utility headers


namespace core {
namespace scoring {
namespace methods {

///
class ChemicalShiftAnisotropyEnergy : public WholeStructureEnergy  {
public:
  typedef WholeStructureEnergy  parent;

public:

  ChemicalShiftAnisotropyEnergy();

  //clone
  virtual
  EnergyMethodOP
  clone() const;

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

  /// @brief Called at the beginning of atom tree minimization, this method
  /// allows the derived class the opportunity to initialize pertinent data
  /// that will be used during minimization.  During minimzation, the chemical
  /// structure of the pose is constant, so assumptions on the number of atoms
  /// per residue and their identities are safe so long as the pose's Energies
  /// object's "use_nblist()" method returns true.
  virtual
  void
  setup_for_minimizing(
    pose::Pose & ,
    ScoreFunction const & ,
    kinematics::MinimizerMapBase const &
  ) const;

  void
  finalize_total_energy(
    pose::Pose & pose,
    ScoreFunction const &,
    EnergyMap & totals
  ) const;

  void
  indicate_required_context_graphs(
    utility::vector1< bool > & /*context_graphs_required*/
  ) const {}


  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;

 private:

  ChemicalShiftAnisotropy& csa_from_pose(
    pose::Pose & pose
  ) const;

    Real eval_csa(
      pose::Pose & pose
    ) const;


private:

//used by Energy Method during scoring... should this become part of ChemicalShiftAnisotropy and thus cached in the pose
  mutable core::Real csa_score_; //computed in setup_for_scoring.. delivered in finalize
  mutable id::AtomID_Map< utility::vector1<Size> > atom2csa_map_;
virtual
core::Size version() const;
};

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

#endif // INCLUDED_core_scoring_ScoreFunction_HH