GaussianOverlapEnergy.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.
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/// @file   core/scoring/methods/GaussianOverlapEnergy.hh
/// @brief  energy of overlaps
/// @author  ben


#ifndef INCLUDED_core_scoring_methods_GaussianOverlapEnergy_hh
#define INCLUDED_core_scoring_methods_GaussianOverlapEnergy_hh

// Unit Headers
#include <core/scoring/methods/GaussianOverlapEnergy.fwd.hh>

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

#include <numeric/interpolation/spline/Interpolator.hh>

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

// Utility headers


namespace core {
namespace scoring {
namespace methods {

///
class GaussianOverlapEnergy : public ContextIndependentTwoBodyEnergy  {
public:
  typedef ContextIndependentTwoBodyEnergy  parent;
public:

  ///
  GaussianOverlapEnergy();
  ~GaussianOverlapEnergy();


  /// clone
  virtual
  EnergyMethodOP
  clone() const;


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

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


  virtual
  void
  eval_atom_derivative(
    id::AtomID const & atom_id,
    pose::Pose const & pose,
    kinematics::DomainMap const & domain_map,
    ScoreFunction const &,
    EnergyMap const & weights,
    Vector & F1,
    Vector & F2
  ) const;


  virtual
  Distance
  atomic_interaction_cutoff() const;

  /// @details non-virtual accessor for speed
  Distance
  interaction_cutoff() const;


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

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

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


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

private:

  numeric::interpolation::spline::InterpolatorOP interp_;
virtual
core::Size version() const;

};


}
}
}

#endif // INCLUDED_core_scoring_ScoreFunction_HH