DNATorsionEnergy.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/dna/DNATorsionEnergy.hh
/// @brief  Statistically derived rotamer pair potential class declaration
/// @author Rhiju Das
/// @author Jim Havranek


#ifndef INCLUDED_core_scoring_dna_DNATorsionEnergy_HH
#define INCLUDED_core_scoring_dna_DNATorsionEnergy_HH

// Unit Headers
#include <core/scoring/dna/DNATorsionEnergy.fwd.hh>

// Package headers
#include <core/scoring/methods/ContextIndependentTwoBodyEnergy.hh>
#include <core/scoring/constraints/ConstraintSet.fwd.hh>
//#include <core/scoring/dna/DNATorsionPotential.fwd.hh>
#include <core/scoring/dna/DNATorsionPotential.hh>

// Project headers
#include <core/pose/Pose.fwd.hh>
//#include <core/pack/task/PackerTask.hh>

#include <map>

// Utility headers


namespace core {
namespace scoring {
namespace dna {

///
class DNATorsionEnergy : public methods::ContextIndependentTwoBodyEnergy {
public:
  typedef ContextIndependentTwoBodyEnergy parent;
public:

  ///
  DNATorsionEnergy();

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

  /////////////////////////////////////////////////////////////////////////////
  // scoring
  /////////////////////////////////////////////////////////////////////////////

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

  // call the cst setup_for_derivatives wrapper
  virtual
  void
  setup_for_derivatives( pose::Pose &pose, ScoreFunction const &scfxn ) const;

  //
//  virtual
//  void
//  setup_for_packing( pose::Pose & pose, pack::task::PackerTask const & ) const;

  /// @brief Evaluate the intra-residue constraint energy for a given residue
  virtual
  void
  eval_intrares_energy(
    conformation::Residue const & rsd,
    pose::Pose const & pose,
    ScoreFunction const & sfxn,
    EnergyMap & emap
  ) const;

  ///
  virtual
  void
  residue_pair_energy(
    conformation::Residue const & rsd1,
    conformation::Residue const & rsd2,
    pose::Pose const & pose,
    ScoreFunction const &,
    EnergyMap & emap
  ) const;

  /// called at the end of energy evaluation
  virtual
  void
  finalize_total_energy(
    pose::Pose & pose,
    ScoreFunction const &,
    EnergyMap & totals
  ) const;

  /// called at the end of energy evaluation
  virtual
  void
  finalize_after_derivatives(
    pose::Pose & pose,
    ScoreFunction const &
  ) const;


  /// called during gradient-based minimization inside dfunc
  /**
     F1 and F2 are not zeroed -- contributions from this atom are
     just summed in
  **/
  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;


  /// uses the dof constraints
  Real
  eval_dof_derivative(
    id::DOF_ID const & id,
    id::TorsionID const & tor,
    pose::Pose const & pose,
    ScoreFunction const & scorefxn,
    EnergyMap const & weights
  ) const;


  bool
  defines_intrares_energy( EnergyMap const & ) const { return true; }

  bool
  defines_residue_pair_energy( EnergyMap const & ) const { return true; }

  virtual
  Distance
  atomic_interaction_cutoff() const;

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

  virtual
  core::Size version() const;

  /////////////////////////////////////////////////////////////////////////////
  // data
  /////////////////////////////////////////////////////////////////////////////

private:

  dna::DNATorsionPotential const & dna_torsion_potential_;

  mutable constraints::ConstraintSetOP dna_torsion_constraints_;
  mutable constraints::ConstraintSetOP dna_sugar_close_constraints_;
  mutable constraints::ConstraintSetOP dna_base_distance_constraints_;

  mutable bool constraints_ready_;
  bool verbose_;

};


}
}
}

#endif // INCLUDED_core_scoring_ScoreFunction_HH