OmegaTetherEnergy.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/OmegaTetherEnergy.cc
/// @brief  OmegaTether energy method class implementation
/// @author Phil Bradley
/// @author Mike Tyka (mtyka@u.washington.edu)

// Unit Headers
#include <core/scoring/methods/OmegaTetherEnergy.hh>
#include <core/scoring/methods/OmegaTetherEnergyCreator.hh>

// Package Headers
#include <core/scoring/OmegaTether.hh>
#include <core/scoring/EnergyMap.hh>
#include <core/scoring/ScoringManager.hh>
#include <core/chemical/VariantType.hh>

// Project headers
#include <core/id/TorsionID.hh>
#include <core/pose/Pose.hh>


// Utility headers
#include <numeric/conversions.hh>

#include <core/conformation/Residue.hh>
#include <utility/vector1.hh>


// C++


namespace core {
namespace scoring {
namespace methods {


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

ScoreTypes
OmegaTetherEnergyCreator::score_types_for_method() const {
  ScoreTypes sts;
  sts.push_back( omega );
  return sts;
}



/// ctor
OmegaTetherEnergy::OmegaTetherEnergy() :
  parent( new OmegaTetherEnergyCreator ),
  potential_( ScoringManager::get_instance()->get_OmegaTether() )
{}

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

/////////////////////////////////////////////////////////////////////////////
// methods for ContextIndependentOneBodyEnergies
/////////////////////////////////////////////////////////////////////////////

///
void
OmegaTetherEnergy::residue_energy(
  conformation::Residue const & rsd,
  pose::Pose const &,
  EnergyMap & emap
) const
{
  // ignore scoring residues which have been marked as "REPLONLY" residues (only the repulsive energy will be calculated)
  if ( rsd.has_variant_type( core::chemical::REPLONLY ) ) return;

  if ( rsd.is_protein() ) {
    Real omega_score, dscore_domega, dscore_dphi, dscore_dpsi;
    potential_.eval_omega_score_residue( rsd, omega_score, dscore_domega, dscore_dphi, dscore_dpsi );
    emap[ omega ] += omega_score;
  }
}


/// @brief Use the dof_derivative interface for this energy method when
/// calculating derivatives?  It is possible to define both dof_derivatives and
/// atom-derivatives; they are not mutually exclusive.
bool
OmegaTetherEnergy::defines_dof_derivatives( pose::Pose const & ) const
{
  return true;
}

/// @brief Evaluate the DOF derivative for a particular residue.  The Pose merely serves as context,
/// and the input residue is not required to be a member of the Pose.
Real
OmegaTetherEnergy::eval_residue_dof_derivative(
  conformation::Residue const & rsd,
  ResSingleMinimizationData const &,
  id::DOF_ID const &,
  id::TorsionID const & tor_id,
  pose::Pose const &,
  ScoreFunction const &,
  EnergyMap const & weights
) const
{
  // ignore scoring residues which have been marked as "REPLONLY" residues (only the repulsive energy will be calculated)
  if ( rsd.has_variant_type( core::chemical::REPLONLY ) ){
      return 0.0;
  }

  Real deriv(0.0);
  if ( tor_id.valid() && tor_id.type() == id::BB && tor_id.torsion() <= 3  && rsd.is_protein() ) {
    Real omega_score, dscore_domega, dscore_dphi, dscore_dpsi;
    potential_.eval_omega_score_residue( rsd, omega_score, dscore_domega, dscore_dphi, dscore_dpsi );
    if (tor_id.torsion() == 1) deriv = dscore_dphi;
    if (tor_id.torsion() == 2) deriv = dscore_dpsi;
    if (tor_id.torsion() == 3) deriv = dscore_domega;
  }
  return numeric::conversions::degrees( weights[ omega ] * deriv );
}

///
Real
OmegaTetherEnergy::old_eval_dof_derivative(
  id::DOF_ID const &,// dof_id,
  id::TorsionID const & tor_id,
  pose::Pose const & pose,
  ScoreFunction const &,// sfxn,
  EnergyMap const & weights
) const
{
  // ignore scoring residues which have been marked as "REPLONLY" residues (only the repulsive energy will be calculated)
  if ( pose.residue( tor_id.rsd() ).has_variant_type( core::chemical::REPLONLY ) ){
      return 0.0;
  }

  Real deriv(0.0);
  if ( tor_id.valid() && tor_id.type() == id::BB ) {
    conformation::Residue const & rsd( pose.residue( tor_id.rsd() ) );
    if ( rsd.is_protein() &&
         tor_id.torsion() <= 3 ) {
      Real omega_score, dscore_domega, dscore_dphi, dscore_dpsi;
      potential_.eval_omega_score_residue( rsd, omega_score, dscore_domega, dscore_dphi, dscore_dpsi );
      if (tor_id.torsion() == 1) deriv = dscore_dphi;
      if (tor_id.torsion() == 2) deriv = dscore_dpsi;
      if (tor_id.torsion() == 3) deriv = dscore_domega;
    }
  }
  // note that the atomtree Oomega dofs are in radians
  // use degrees since dE/dangle has angle in denominator
  return numeric::conversions::degrees( weights[ omega ] * deriv );
}

/// @brief OmegaTether Energy is context independent and thus indicates that no context graphs need to
/// be maintained by class Energies
void
OmegaTetherEnergy::indicate_required_context_graphs(
  utility::vector1< bool > & /*context_graphs_required*/
)
const
{}
core::Size
OmegaTetherEnergy::version() const
{
  return 1; // Initial versioning
}


} // methods
} // scoring
} // core