FastDensEnergy.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.

/// @file   core/scoring/methods/FastDensEnergy.hh
/// @brief  Scoring a structure's fit to electron density
/// @author Frank DiMaio

#ifndef INCLUDED_core_scoring_electron_density_FastDensEnergy_hh
#define INCLUDED_core_scoring_electron_density_FastDensEnergy_hh

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

#include <core/scoring/ScoreFunction.fwd.hh>

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

#include <utility/vector1.hh>


// Utility headers

namespace core {
namespace scoring {
namespace electron_density {

///
class FastDensEnergy : public methods::ContextIndependentLRTwoBodyEnergy  {
public:
  typedef methods::ContextIndependentLRTwoBodyEnergy  parent;

public:

  ///
  FastDensEnergy();


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

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

  methods::LongRangeEnergyType
  long_range_type() const;


  virtual
  bool
  defines_residue_pair_energy(
    pose::Pose const & pose,
    Size res1,
    Size res2
  ) const;

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

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

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

  /// @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 & sfxn,
    EnergyMap & emap
  ) const;

  using methods::ContextIndependentLRTwoBodyEnergy::finalize_total_energy;

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


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

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


private:
  bool map_loaded;
  mutable bool pose_is_proper;
  virtual
  core::Size version() const;
};


///////////////////////////////  ///////////////////////////////
///////////////////////////////  ///////////////////////////////
///////////////////////////////  ///////////////////////////////


/*
///
class ElecDensCentroidEnergy : public methods::ContextDependentLRTwoBodyEnergy {
public:

  ///
  // Not defined yet, commenting out to make python bingings compile
  ElecDensCentroidEnergy( method::EnergyMethod);

  // Not defined yet, commenting out to make python bingings compile
  /// clone
  //virtual EnergyMethodOP clone() const;

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

  // Not defined yet, commenting out to make python bingings compile
  // methods::LongRangeEnergyType long_range_type() const;

  // Not defined yet, commenting out to make python bingings compile
  //virtual bool defines_residue_pair_energy(pose::Pose const & pose, Size res1, Size res2) const;

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

    // Not defined yet, commenting out to make python bingings compile
  //virtual void setup_for_derivatives( pose::Pose & pose, ScoreFunction const & sf) const;

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

  /// @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 ;


  ///
  // Not defined yet, commenting out to make python bingings compile
  // virtual void residue_pair_energy(
  //  conformation::Residue const & rsd1,
  //  conformation::Residue const & rsd2,
  //  pose::Pose const & pose,
  //  ScoreFunction const & sfxn,
  //  EnergyMap & emap
  //) const;

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


  /// called during gradient-based minimization inside dfunc
  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;


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

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


private:
  bool map_loaded;
  mutable bool pose_is_proper;
  mutable double structure_score;
};
*/

}
}
}

#endif