CoarseEtableEnergy.hh

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// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
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/// @file   core/scoring/methods/CoarseEtableEnergy.hh
/// @brief  Energy method for coarse grained residue representation class header
/// @author Oliver


#ifndef INCLUDED_core_scoring_etable_CoarseEtableEnergy_hh
#define INCLUDED_core_scoring_etable_CoarseEtableEnergy_hh

// Unit headers
#include <core/scoring/etable/CoarseEtableEnergy.fwd.hh>

// Package headers
#include <core/scoring/methods/ContextIndependentTwoBodyEnergy.hh>
#include <core/scoring/etable/BaseEtableEnergy.hh>
//#include <core/scoring/etable/BaseEtableEnergy.tmpl.hh>
// AUTO-REMOVED #include <core/scoring/etable/Etable.hh>
#include <core/scoring/ContextGraphTypes.hh>
#include <core/coarse/CoarseEtable.hh>

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

#include <ObjexxFCL/FArray3D.hh>

namespace core {
namespace scoring {
namespace etable {


///

class CoarseEtableEnergy;


class CoarseEtableEnergy : public BaseEtableEnergy< CoarseEtableEnergy > {
public:
  typedef BaseEtableEnergy< CoarseEtableEnergy > parent;
public:
  /// @brief Constructor that belongs in a .cc file!
  CoarseEtableEnergy (
    Etable const & etable_in,
    methods::EnergyMethodOptions const & options,
    coarse::CoarseEtableCAP coarse_etable_in
  );

  //clone
  EnergyMethodOP
  clone() const {
    return new CoarseEtableEnergy( *this );
  }

  void
  derived_prepare_for_residue_pair(
      Size const res1,
    Size const res2,
    pose::Pose const & pose
  ) const;

  void indicate_required_context_graphs( utility::vector1< bool > & context_graphs_required ) const
  {
    context_graphs_required[ ten_A_neighbor_graph ] = true;
  }

  //
  void
  setup_for_scoring_(pose::Pose const& pose, scoring::ScoreFunction const&) const;

public:
  // implementation for quasi-virtual functions
  inline
  void
  atom_pair_energy_(
    conformation::Atom const & atom1,
    conformation::Atom const & atom2,
    Real const weight,
    Energy &atr,
    Energy &rep,
    Energy &solv,
    Energy &bb,
    Real & dsq
  ) const;

  //
  inline
  void
  pair_energy_H_(
     conformation::Atom const & atom1,
     conformation::Atom const & atom2,
     Real weight,
     Energy &atr,
     Energy &rep,
     Energy &solv,
     Energy &bb
  ) const;


  ///
  inline
  Real
  eval_dE_dR_over_r_(
    conformation::Atom const & atom1,
    conformation::Atom const & atom2,
    EnergyMap const & weights,
    Vector & f1,
    Vector & f2
    ) const;

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

  virtual
  void
  eval_intrares_energy(
    conformation::Residue const &,
    pose::Pose const &,
    ScoreFunction const &,
    EnergyMap &
  ) const {}

private:
  coarse::CoarseEtableCAP coarse_etable_;

};

  //inline methods

inline
void
CoarseEtableEnergy::atom_pair_energy_(
  conformation::Atom const & atom1,
  conformation::Atom const & atom2,
  Real const weight,
  Energy &atr,
  Energy &rep,
  Energy &solv,
  Energy &bb,
  Real & d2
) const {
  //  std::cerr << __FILE__<< ' ' << __LINE__ << std::endl;
  if ( coarse_etable_->handles( atom1, atom2 ) ) {
    int disbin;
    Real frac;
    if (interpolate_bins( atom1, atom2, d2, disbin, frac )) {
      coarse_etable_->atom_pair_energy( disbin, frac, atom1, atom2, bb);
      atr = rep = solv = 0.0;
    }
  } else {
    parent::atom_pair_energy_( atom1, atom2, weight, atr, rep, solv, bb, d2);
  }
}
///////////////////////////////////////////////////////////////////////////////

/// How does the coarse_etable_ know which residue pair this is?
/// when is coarse_etable_->set_residue_pair( rsd1, rsd2 ); called?
inline
Real
CoarseEtableEnergy::eval_dE_dR_over_r_(
  conformation::Atom const & atom1,
  conformation::Atom const & atom2,
  EnergyMap const & weights,
  Vector & f1,
  Vector & f2
) const
{
  if ( coarse_etable_->handles(atom1,atom2) ) {
    f1 = atom1.xyz().cross( atom2.xyz() );
    f2 = atom1.xyz() - atom2.xyz();
    Real d2,frac;
    int disbin;
    if (interpolate_bins(atom1,atom2,d2,disbin,frac)) {
      return coarse_etable_->eval_dE_dR(disbin,frac,atom1,atom2,weights);
    } else {
      return 0.0;
    }
  } else {
    return parent::eval_dE_dR_over_r_(atom1,atom2,weights,f1,f2);
  }
}


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

inline
void
CoarseEtableEnergy::pair_energy_H_(
  conformation::Atom const & atom1,
  conformation::Atom const & atom2,
  Real weight,
  Energy &atr,
  Energy &rep,
  Energy &solv,
  Energy &bb
) const
{

  if ( coarse_etable_->handles( atom1, atom2) ) {
    Real d2,frac; int disbin;
    if ( interpolate_bins( atom1, atom2, d2, disbin, frac) ) {
      coarse_etable_->atom_pair_energy( disbin, frac, atom1, atom2, bb);
      atr = rep = solv = 0.0;
    }
  } else {
    parent::pair_energy_H_( atom1, atom2, weight, atr, rep, solv, bb );
  }
}



}
}
}

#endif