OrbitalsScore.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
// (c) addressed to University of Washington UW TechTransfer, email: license@u.washington.edu.

#ifndef INCLUDED_core_scoring_orbitals_OrbitalsScore_hh
#define INCLUDED_core_scoring_orbitals_OrbitalsScore_hh

#include <core/scoring/methods/ContextDependentTwoBodyEnergy.hh>
#include <core/pose/Pose.fwd.hh>
// AUTO-REMOVED #include <numeric/xyzVector.hh>
#include <core/scoring/orbitals/OrbitalsLookup.hh>
#include <core/scoring/orbitals/OrbitalsScore.fwd.hh>
// AUTO-REMOVED #include <core/scoring/etable/EtableEnergy.hh>
// AUTO-REMOVED #include <core/scoring/methods/EnergyMethodOptions.hh>
#include <core/chemical/orbitals/OrbitalTypeMapper.fwd.hh>


#include <core/scoring/ScoreFunction.fwd.hh>
#include <map>
// AUTO-REMOVED #include <list>

#include <core/scoring/methods/EnergyMethodOptions.fwd.hh>
#include <utility/vector1.hh>


namespace core{
namespace scoring{
namespace orbitals{


class OrbitalsScore : public methods::ContextDependentTwoBodyEnergy {
public:
  typedef methods::ContextDependentTwoBodyEnergy parent;


//virtual functions from score functions
public:
  OrbitalsScore(methods::EnergyMethodOptions const &);

  //clone
  virtual methods::EnergyMethodOP clone() const;

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

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

  virtual
  void
  eval_residue_pair_derivatives(
    conformation::Residue const & rsd1,
    conformation::Residue const & rsd2,
    ResSingleMinimizationData const &,
    ResSingleMinimizationData const &,
    ResPairMinimizationData const &,
    pose::Pose const &, // provides context
    EnergyMap const &,
    utility::vector1< DerivVectorPair > & r1_atom_derivs,
    utility::vector1< DerivVectorPair > & r2_atom_derivs
  ) const;

  virtual
  void
  setup_for_minimizing(
    pose::Pose & pose,
    ScoreFunction const & ,
    kinematics::MinimizerMapBase const &
  ) const;


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


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

   virtual
   bool defines_intrares_energy(const core::scoring::EnergyMap&) const; //false

   virtual
   void residue_pair_energy(
     core::conformation::Residue const & res1,
     core::conformation::Residue const & res2,
     core::pose::Pose const &,
     core::scoring::ScoreFunction const &,
     EnergyMap & emap
   ) const;

  virtual
  core::Real atomic_interaction_cutoff() const; //set to default

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

  virtual
  bool
  minimize_in_whole_structure_context( pose::Pose const & ) const {
    return false;
  }

  virtual
  void
  prepare_rotamers_for_packing(
    pose::Pose const & pose,
    conformation::RotamerSetBase & set
  ) const;

  virtual
  void
  update_residue_for_packing(
    pose::Pose &,
    Size resid
  ) const;

public:

  void get_E_haro_one_way(
      core::conformation::Residue const & res1,
      core::conformation::Residue const & res2,
      core::Real & HARO_sc_H_sc_orb_E
  ) const;

  void get_E_hpol_one_way(
      core::conformation::Residue const & res1,
      core::conformation::Residue const & res2,
      core::Real & HPOL_sc_H_sc_orb_E,
      core::Real & HPOL_bb_H_sc_orb_energy
  ) const;

  void get_orb_orb_E(
      core::conformation::Residue const & res1,
      core::conformation::Residue const & res2,
      core::Real & orb_orb_E
  )const;
  void get_orb_H_distance_and_energy(
      core::conformation::Residue const & res1,
      core::Size const & Aindex,
      numeric::xyzVector<core::Real> const & Axyz, //acceptor xyz
      numeric::xyzVector<core::Real> const & Hxyz,//hydrogen xyz
      numeric::xyzVector<core::Real> const & Dxyz, //donor xyz
      core::Real & sc_energy,
      core::Real & bb_h_energy,
      OrbitalsLookup::h_type htype,
      bool bb_h_flag
  ) const;

  void assign_haro_derivs_one_way(
      core::conformation::Residue const & res1,
      core::conformation::Residue const & res2,
      EnergyMap const & weights,
      utility::vector1< DerivVectorPair > & r1_atom_derivs,
      utility::vector1< DerivVectorPair > & r2_atom_derivs
  ) const;

  void assign_hpol_derivs_one_way(
      core::conformation::Residue const & res1,
      core::conformation::Residue const & res2,
      EnergyMap const & weights,
      utility::vector1< DerivVectorPair > & r1_atom_derivs,
      utility::vector1< DerivVectorPair > & r2_atom_derivs

  ) const;

  bool orb_orb_rules(
      const core::Size orb_type_name1,
      const core::Size orb_type_name2
  )const;


  void assign_orb_H_derivs(
      core::conformation::Residue const & res1,
      core::conformation::Residue const & res2,
      core::Size  & atom_index,
      numeric::xyzVector<core::Real> const & atom_xyz,
      core::Size const & H_index,
      numeric::xyzVector<core::Real> const & H_xyz,
      OrbitalsLookup::h_type htype,
      EnergyMap const & weights,
      utility::vector1< DerivVectorPair > & r1_atom_derivs,
      utility::vector1< DerivVectorPair > & r2_atom_derivs
  )const;
  void
  assign_orb_orb_derivs(
      core::conformation::Residue const & res1,
      core::conformation::Residue const & res2,
      EnergyMap const & weights,
      utility::vector1< DerivVectorPair > & r1_atom_derivs,
      utility::vector1< DerivVectorPair > & r2_atom_derivs
  )const;

//virtual private functions
private:
  virtual core::Size version() const;

private:
  OrbitalsLookup const & lookup_table_;
  core::Real const max_orbital_dist_squared_;//defaault 4A or 16A squared. based on statistics
  core::Real nbr_distance_squared_;//default 10A or 100A squared
  std::map<core::chemical::orbitals::orbital_type_enum, core::Real> min_orb_dist_enum_map_;
  core::Real max_dist_squared_; //the maximum distance squared which orbitals are scored. based on atom distance



  //core::scoring::etable::EtableEnergy lookup_Etable_;
  //core::scoring::etable::EtableCAP etable_;
  //mutable utility::vector1< utility::vector1< Vector> > orbital_coords_;






  //


};





}//namespace orbitals
}//namespace scoring
}//namespace core



#endif /* ORBITALSSCORE_HH_ */