CountPair1B.hh

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/// @file   core/scoring/etable/count_pair/CountPair1B.hh
/// @brief  Count pair for residue pairs connected with one bond, where the
/// crossover from excluding to counting atom pair interactions is at 3 bonds.
/// @author Andrew Leaver-Fay (leaverfa@email.unc.edu)


#ifndef INCLUDED_core_scoring_etable_count_pair_CountPair1B_hh
#define INCLUDED_core_scoring_etable_count_pair_CountPair1B_hh

// AUTO-REMOVED #include <core/scoring/etable/count_pair/CountPairFunction.hh>

//#include <core/scoring/etable/count_pair/CountPairCrossover3.hh>

#include <core/types.hh>
#include <core/conformation/Atom.hh>

#include <core/conformation/Residue.hh>

#include <core/scoring/EnergyMap.fwd.hh>
#include <core/scoring/etable/Etable.hh>
#include <core/scoring/etable/EtableEnergy.hh>
#include <utility/vector1.hh>


namespace core {
namespace scoring {
namespace etable {
namespace count_pair {

template < class CrossoverBehavior >
class CountPair1B : public CrossoverBehavior
{
public:
  public:
  typedef CrossoverBehavior parent;

public:
  CountPair1B(
    conformation::Residue const & res1,
    Size const res1_connect_atom,
    conformation::Residue const & res2,
    Size const res2_connect_atom
  );

  virtual ~CountPair1B() {} // inlined when declared on the stack

  ///@brief function required by templated functions in atom_pair_energy_inline
  inline
  bool
  operator () (
    int const at1,
    int const at2,
    Real & weight,
    Size & path_dist
  ) const
  {
    path_dist = 1 + res1_conn_dist_[ at1 ] + res2_conn_dist_[ at2 ];
    return parent::count_at_path_distance( path_dist, weight );
  }

  virtual
  bool
  count(
    int const at1,
    int const at2,
    Real &,
    Size & path_dist
  ) const;

  /// Type Resolution Functions ///

  virtual
  void
  residue_atom_pair_energy(
    conformation::Residue const & res1,
    conformation::Residue const & res2,
    etable::TableLookupEvaluator const &,
    EnergyMap &
  ) const;


  virtual
  void
  residue_atom_pair_energy_sidechain_backbone(
    conformation::Residue const &,
    conformation::Residue const &,
    etable::TableLookupEvaluator const &,
    EnergyMap &
  ) const;


  virtual
  void
  residue_atom_pair_energy_sidechain_whole(
    conformation::Residue const &,
    conformation::Residue const &,
    etable::TableLookupEvaluator const &,
    EnergyMap &
  ) const;


  virtual
  void
  residue_atom_pair_energy_backbone_backbone(
    conformation::Residue const &,
    conformation::Residue const &,
    etable::TableLookupEvaluator const &,
    EnergyMap &
  ) const;


  virtual
  void
  residue_atom_pair_energy_sidechain_sidechain(
    conformation::Residue const &,
    conformation::Residue const &,
    etable::TableLookupEvaluator const &,
    EnergyMap &
  ) const;


  virtual
  void
  residue_atom_pair_energy(
    conformation::Residue const & res1,
    conformation::Residue const & res2,
    etable::AnalyticEtableEvaluator const &,
    EnergyMap &
  ) const;


  virtual
  void
  residue_atom_pair_energy_sidechain_backbone(
    conformation::Residue const &,
    conformation::Residue const &,
    etable::AnalyticEtableEvaluator const &,
    EnergyMap &
  ) const;


  virtual
  void
  residue_atom_pair_energy_sidechain_whole(
    conformation::Residue const &,
    conformation::Residue const &,
    etable::AnalyticEtableEvaluator const &,
    EnergyMap &
  ) const;


  virtual
  void
  residue_atom_pair_energy_backbone_backbone(
    conformation::Residue const &,
    conformation::Residue const &,
    etable::AnalyticEtableEvaluator const &,
    EnergyMap &
  ) const;


  virtual
  void
  residue_atom_pair_energy_sidechain_sidechain(
    conformation::Residue const &,
    conformation::Residue const &,
    etable::AnalyticEtableEvaluator const &,
    EnergyMap &
  ) const;

private:
  utility::vector1< int > const & res1_conn_dist_;
  utility::vector1< int > const & res2_conn_dist_;

};


/// @brief take a row from the path distances table
/// to retrieve the lower and upper path distances
/// for all atoms in each residue
template < class CrossoverBehavior >
CountPair1B< CrossoverBehavior >::CountPair1B(
  conformation::Residue const & res1,
  Size const res1_connect_atom,
  conformation::Residue const & res2,
  Size const res2_connect_atom
) :
  parent(),
  res1_conn_dist_( res1.path_distance( res1_connect_atom )),
  res2_conn_dist_( res2.path_distance( res2_connect_atom ))
{
}

template < class CrossoverBehavior >
bool
CountPair1B< CrossoverBehavior >::count(
  int const at1,
  int const at2,
  Real & w,
  Size & path_dist
) const
{
  return operator() ( at1, at2, w, path_dist );
}

template < class CrossoverBehavior >
void
CountPair1B< CrossoverBehavior >::residue_atom_pair_energy(
  conformation::Residue const & res1,
  conformation::Residue const & res2,
  etable::TableLookupEvaluator const & etable_energy,
  EnergyMap & emap
) const
{
  inline_residue_atom_pair_energy( res1, res2, etable_energy, *this, emap );
}


template < class CrossoverBehavior >
void
CountPair1B< CrossoverBehavior >::residue_atom_pair_energy_sidechain_backbone(
  conformation::Residue const & res1,
  conformation::Residue const & res2,
  etable::TableLookupEvaluator const & etable_energy,
  EnergyMap & emap
) const
{
  inline_residue_atom_pair_energy_sidechain_backbone( res1, res2, etable_energy, *this, emap );
}


template < class CrossoverBehavior >
void
CountPair1B< CrossoverBehavior >::residue_atom_pair_energy_sidechain_whole(
  conformation::Residue const & res1,
  conformation::Residue const & res2,
  etable::TableLookupEvaluator const & etable_energy,
  EnergyMap & emap
) const
{
  inline_residue_atom_pair_energy_sidechain_whole( res1, res2, etable_energy, *this, emap );
}

template < class CrossoverBehavior >
void
CountPair1B< CrossoverBehavior >::residue_atom_pair_energy_backbone_backbone(
  conformation::Residue const & res1,
  conformation::Residue const & res2,
  etable::TableLookupEvaluator const & etable_energy,
  EnergyMap & emap
) const
{
  inline_residue_atom_pair_energy_backbone_backbone( res1, res2, etable_energy, *this, emap );
}


template < class CrossoverBehavior >
void
CountPair1B< CrossoverBehavior >::residue_atom_pair_energy_sidechain_sidechain(
  conformation::Residue const & res1,
  conformation::Residue const & res2,
  etable::TableLookupEvaluator const & etable_energy,
  EnergyMap & emap
) const
{
  inline_residue_atom_pair_energy_sidechain_sidechain( res1, res2, etable_energy, *this, emap );
}

template < class CrossoverBehavior >
void
CountPair1B< CrossoverBehavior >::residue_atom_pair_energy(
  conformation::Residue const & res1,
  conformation::Residue const & res2,
  etable::AnalyticEtableEvaluator const & etable_energy,
  EnergyMap & emap
) const
{
  inline_residue_atom_pair_energy( res1, res2, etable_energy, *this, emap );
}


template < class CrossoverBehavior >
void
CountPair1B< CrossoverBehavior >::residue_atom_pair_energy_sidechain_backbone(
  conformation::Residue const & res1,
  conformation::Residue const & res2,
  etable::AnalyticEtableEvaluator const & etable_energy,
  EnergyMap & emap
) const
{
  inline_residue_atom_pair_energy_sidechain_backbone( res1, res2, etable_energy, *this, emap );
}


template < class CrossoverBehavior >
void
CountPair1B< CrossoverBehavior >::residue_atom_pair_energy_sidechain_whole(
  conformation::Residue const & res1,
  conformation::Residue const & res2,
  etable::AnalyticEtableEvaluator const & etable_energy,
  EnergyMap & emap
) const
{
  inline_residue_atom_pair_energy_sidechain_whole( res1, res2, etable_energy, *this, emap );
}

template < class CrossoverBehavior >
void
CountPair1B< CrossoverBehavior >::residue_atom_pair_energy_backbone_backbone(
  conformation::Residue const & res1,
  conformation::Residue const & res2,
  etable::AnalyticEtableEvaluator const & etable_energy,
  EnergyMap & emap
) const
{
  inline_residue_atom_pair_energy_backbone_backbone( res1, res2, etable_energy, *this, emap );
}


template < class CrossoverBehavior >
void
CountPair1B< CrossoverBehavior >::residue_atom_pair_energy_sidechain_sidechain(
  conformation::Residue const & res1,
  conformation::Residue const & res2,
  etable::AnalyticEtableEvaluator const & etable_energy,
  EnergyMap & emap
) const
{
  inline_residue_atom_pair_energy_sidechain_sidechain( res1, res2, etable_energy, *this, emap );
}


} // namespace count_pair
} // namespace etable
} // namespace scoring
} // namespace core

#endif