PairEPotential.hh

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//
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/// @file   core/scoring/PairEPotential.fwd.hh
/// @brief  pairE knowledge-based potential class delcaration
/// @author Andrew Leaver-Fay (leaverfa@email.unc.edu)

#ifndef INCLUDED_core_scoring_PairEPotential_hh
#define INCLUDED_core_scoring_PairEPotential_hh

#include <core/types.hh>
#include <core/scoring/types.hh>

//ObjexxFCL
#include <ObjexxFCL/FArray5D.hh>

#include <core/conformation/Residue.fwd.hh>

#include <utility/pointer/ReferenceCount.hh>

namespace core {
namespace scoring {

class PairEPotential : public utility::pointer::ReferenceCount
{
public:
  PairEPotential();

  Energy
  pair_term_energy(
    conformation::Residue const & res1,
    int res1_num_10A_neighbors,
    conformation::Residue const & res2,
    int res2_num_10A_neighbors
  ) const;

  Energy
  pair_term_energy_and_deriv(
    conformation::Residue const & res1,
    int res1_num_10A_neighbors,
    conformation::Residue const & res2,
    int res2_num_10A_neighbors,
    EnergyDerivative & dpairE_dr
  ) const;

  bool
  pair_term_energy_exists( conformation::Residue const & rsd ) const;

  Real
  range() const {
    return 5.5; // TEMP LIE
    return (max_bin_+1)*pair_score_bin_range_ + pair_score_bin_base_; // 9.0 A if max_bin_ == 3; 7.5 if max_bin == 2
  }

private:

  Energy
  pair_term_energy(
    conformation::Residue const & res1,
    int res1_num_10A_neighbors,
    conformation::Residue const & res2,
    int res2_num_10A_neighbors,
    Probability & pair_lhood_ratio,
    Probability & pair_lhood_ratio_high,
    Probability & pair_lhood_ratio_low ) const;

  FArray5D_TableProbability  pair_corr_;
  Size pair_score_min_sep_;
  int pair_score_cb_thresh_;
  Distance pair_score_bin_range_;
  Distance pair_score_bin_base_;
  int max_bin_;

};

}
}

#endif