NVscore.hh

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// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
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/// @file   core/scoring/NV/NVscore.hh
/// @brief  Neighbor Vector algorithm for solvation approximation class declaration
/// @author Sam DeLuca (samuel.l.deluca@vanderbilt.edu)

#ifndef INCLUDED_core_scoring_nv_NVscore_hh
#define INCLUDED_core_scoring_nv_NVscore_hh

//unit headers
#include <core/scoring/nv/NVscore.fwd.hh>

//project headers
#include <core/scoring/methods/ContextDependentOneBodyEnergy.hh>
// AUTO-REMOVED #include <core/scoring/methods/EnergyMethodOptions.fwd.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/scoring/nv/NVlookup.hh>

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

// Numeric headers
#include <numeric/xyzVector.hh>

#include <utility/vector1.hh>


//STL headers

namespace core {
namespace scoring {
namespace nv {

class NVscore : public methods::ContextDependentOneBodyEnergy  {
public:
  typedef methods::ContextDependentOneBodyEnergy  parent;

public:

  NVscore();

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

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

  virtual void setup_for_packing(pose::Pose & pose, utility::vector1< bool > const &, utility::vector1< bool > const & ) const;

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

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

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

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

  Real neighbor_weight( Vector::Value const & distance) const;

private:
    NVlookup const &lookup_table_;
    core::Real lower_bound_;
    core::Real lower_bound_squared_;
    core::Real upper_bound_;
    core::Real upper_bound_squared_;

virtual
core::Size version() const;
};

} //NV
} //scoring
} //core

#endif