RNA_TorsionEnergy.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/RNA_TorsionEnergy.cc
/// @brief  RNA_Torsion energy method class implementation
/// @author Rhiju Das

// Unit Headers
#include <core/scoring/rna/RNA_TorsionEnergy.hh>
#include <core/scoring/rna/RNA_TorsionEnergyCreator.hh>

// Package Headers
#include <core/scoring/rna/RNA_TorsionPotential.hh>
#include <core/scoring/ScoringManager.hh>

// Project headers

// Utility headers
// AUTO-REMOVED #include <numeric/conversions.hh>

#include <core/scoring/EnergyMap.hh>
#include <utility/vector1.hh>


// C++


namespace core {
namespace scoring {
namespace rna {


/// @details This must return a fresh instance of the RNA_TorsionEnergy class,
/// never an instance already in use
methods::EnergyMethodOP
RNA_TorsionEnergyCreator::create_energy_method(
  methods::EnergyMethodOptions const &
) const {
  return new RNA_TorsionEnergy;
}

ScoreTypes
RNA_TorsionEnergyCreator::score_types_for_method() const {
  ScoreTypes sts;
  sts.push_back( rna_torsion );
  return sts;
}


/// ctor
RNA_TorsionEnergy::RNA_TorsionEnergy() :
  parent( new RNA_TorsionEnergyCreator ),
  rna_torsion_potential_( ScoringManager::get_instance()->get_RNA_TorsionPotential() )
{}

/// clone
methods::EnergyMethodOP
RNA_TorsionEnergy::clone() const
{
  return new RNA_TorsionEnergy;
}


///////////////////////////////////////////////////////////////////////////////
void
RNA_TorsionEnergy::residue_pair_energy(
    conformation::Residue const & rsd1,
    conformation::Residue const & rsd2,
    pose::Pose const & pose,
    ScoreFunction const &,
    EnergyMap & emap ) const {

  EnergyMap emap_temp;
  emap[ rna_torsion ] += rna_torsion_potential_.residue_pair_energy( rsd1, rsd2, pose );

}


///////////////////////////////////////////////////////////////////////////////
void
RNA_TorsionEnergy::eval_intrares_energy(
    conformation::Residue const & rsd,
    pose::Pose const & pose,
    ScoreFunction const &,
    EnergyMap & emap  ) const {

  emap[ rna_torsion ] += rna_torsion_potential_.eval_intrares_energy( rsd, pose );
  //  emap[ rna_sugar_close ] += rna_torsion_potential_->eval_sugar_close_energy( rsd1, rsd2, pose );


}



///////////////////////////////////////////////////////////////////////////////
void
RNA_TorsionEnergy::eval_atom_derivative(
  id::AtomID const & id,
  pose::Pose const & pose,
  kinematics::DomainMap const &, // domain_map,
  ScoreFunction const &,
  EnergyMap const & weights,
  Vector & F1,
  Vector & F2
) const
{

  rna_torsion_potential_.eval_atom_derivative( id, pose, weights, F1, F2 );

  // Hey, maybe RNA sugar close potential should be a DIFFERENT energy function now.
  //  rna_torsion_potential_->eval_atom_derivative_sugar( id, pose, sfxn, weights, F1, F2 );

}


void RNA_TorsionEnergy::indicate_required_context_graphs( utility::vector1< bool > & /*context_graphs_required */) const {}

/// @brief RNA_PairwiseLowResolutionEnergy distance cutoff
Distance
RNA_TorsionEnergy::atomic_interaction_cutoff() const
{
  return 0.0; /// Uh, I don't know.
}

core::Size
RNA_TorsionEnergy::version() const
{
  return 2; // A new torsion potential (integration from Das lab branch -- Aug 2011)
}



} // rna
} // scoring
} // core