CoarseEtableEnergy.cc

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// -*- mode:c++;tab-width:2;indent-tabs-mode:t;show-trailing-whitespace:t;rm-trailing-spaces:t -*-
// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
// (c) This file is part of the Rosetta software suite and is made available under license.
// (c) The Rosetta software is developed by the contributing members of the Rosetta Commons.
// (c) For more information, see http://www.rosettacommons.org. Questions about this can be
// (c) addressed to University of Washington UW TechTransfer, email: license@u.washington.edu.

/// @file   core/scoring/methods/CoarseEtableEnergy.hh
/// @brief  Energy method for coarse grained residue representation class header
/// @author Oliver


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

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

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

#include <ObjexxFCL/FArray3D.hh>

//Auto Headers
#include <core/chemical/ChemicalManager.fwd.hh>
#include <core/scoring/etable/etrie/CountPairData_1_1.hh>
#include <core/scoring/etable/etrie/CountPairData_1_2.hh>
#include <core/scoring/etable/etrie/CountPairData_1_3.hh>
#include <core/scoring/etable/etrie/EtableAtom.hh>
#include <core/scoring/trie/trie.functions.hh>


namespace core {
namespace scoring {
namespace etable {


/// @details This must return a fresh instance of the CoarseEtableEnergy class,
/// never an instance already in use
methods::EnergyMethodOP
CoarseEtableEnergyCreator::create_energy_method(
  methods::EnergyMethodOptions const & options
) const {
  return new CoarseEtableEnergy( *( ScoringManager::get_instance()->etable( options.etable_type() )),
      options,
      ScoringManager::get_instance()->coarse_etable( chemical::COARSE_TWO_BEAD ) );
}

ScoreTypes
CoarseEtableEnergyCreator::score_types_for_method() const {
  ScoreTypes sts;
  sts.push_back( coarse_fa_atr );
  sts.push_back( coarse_fa_rep );
  sts.push_back( coarse_fa_sol );
  return sts;
}


///

CoarseEtableEnergy::CoarseEtableEnergy(
  Etable const & etable_in,
  methods::EnergyMethodOptions const & options,
  coarse::CoarseEtableCAP coarse_etable_in
) :
  BaseEtableEnergy< CoarseEtableEnergy >(
    new CoarseEtableEnergyCreator,
    etable_in, options,
    coarse_fa_atr, coarse_fa_rep, coarse_fa_sol ),
  coarse_etable_( coarse_etable_in )
{
  if ( coarse_etable_in ) {
    coarse_etable_in->check_atomset_compatibility( etable_in.atom_set() );
  } else {
    utility_exit_with_message("coarse etable not present ");
  }
}


void
CoarseEtableEnergy::derived_prepare_for_residue_pair(
    Size const res1,
  Size const res2,
  pose::Pose const & pose
) const {
  coarse_etable_->set_residue_pair( pose.residue( res1 ), pose.residue( res2 ) );
}



void
CoarseEtableEnergy::setup_for_scoring_(
  pose::Pose const & pose,
  scoring::ScoreFunction const &
) const {
  if (pose.total_residue()) {
    if ( pose.residue(1).type().atom_type_set_ptr() != coarse_etable_->atom_set() ) {
      utility_exit_with_message( "Illegal attempt to score with non-identical atom set between pose and etable " );
    }
  }
}


/*
  //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 {
    coarse_etable_->set_residue_pair( pose.residue( res1 ), pose.residue( res2 ) );
  }

  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 {
    if (pose.total_residue()) {
      if ( pose.residue(1).type().atom_type_set_ptr() != coarse_etable_->atom_set() ) {
        utility_exit_with_message( "Illegal attempt to score with non-identical atom set between pose and etable " );
      }
    }
  }


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 );
  }
}

*/

}
}
}