core::scoring::HydroxylTorsionPotential Class Reference

#include <HydroxylTorsionPotential.hh>

Inheritance diagram for core::scoring::HydroxylTorsionPotential:

Public Types
typedef boost::unordered_multimap < std::string, TorsionParams > ::const_iterator	tors_iterator

Public Member Functions
	HydroxylTorsionPotential ()
	ctor More...
	~HydroxylTorsionPotential () override=default
Real	eval_residue_energy (conformation::Residue const &rsd) const
void	eval_residue_derivative (conformation::Residue const &rsd, utility::vector1< DerivVectorPair > &atom_derivs) const

Private Member Functions
std::string	get_restag (core::chemical::ResidueType const &restype) const
void	read_database (std::string filename)

Private Attributes
boost::unordered_multimap < std::string, TorsionParams >	torsion_params_

Member Typedef Documentation

typedef boost::unordered_multimap< std::string, TorsionParams >::const_iterator core::scoring::HydroxylTorsionPotential::tors_iterator

Constructor & Destructor Documentation

core::scoring::HydroxylTorsionPotential::HydroxylTorsionPotential

(

)

ctor

References read_database().

core::scoring::HydroxylTorsionPotential::~HydroxylTorsionPotential ( )

overridedefault

Member Function Documentation

void core::scoring::HydroxylTorsionPotential::eval_residue_derivative	(	conformation::Residue const &	rsd,
		utility::vector1< DerivVectorPair > &	atom_derivs
	)		const

References core::scoring::TorsionParams::atm, core::conformation::Residue::atom_index(), core::scoring::TorsionParams::delta, get_restag(), core::conformation::Residue::has(), core::chemical::ResidueTypeBase::is_d_aa(), core::scoring::TorsionParams::k, core::scoring::TorsionParams::n, protocols::sic_dock::range(), torsion_params_, core::conformation::Residue::type(), and core::conformation::Residue::xyz().

Referenced by core::energy_methods::HydroxylTorsionEnergy::eval_residue_derivatives().

Real core::scoring::HydroxylTorsionPotential::eval_residue_energy

(

conformation::Residue const &

rsd

)

const

References core::scoring::TorsionParams::atm, core::scoring::TorsionParams::delta, get_restag(), core::conformation::Residue::has(), core::chemical::ResidueTypeBase::is_d_aa(), core::scoring::TorsionParams::k, core::scoring::TorsionParams::n, protocols::sic_dock::range(), protocols::hybridization::score, torsion_params_, core::conformation::Residue::type(), and core::conformation::Residue::xyz().

Referenced by core::energy_methods::HydroxylTorsionEnergy::residue_energy().

std::string core::scoring::HydroxylTorsionPotential::get_restag ( core::chemical::ResidueType const &  restype ) const

private

References core::chemical::ResidueTypeBase::aa(), core::chemical::ResidueTypeBase::base_name(), core::chemical::get_L_equivalent(), core::chemical::is_canonical_D_aa(), core::chemical::ResidueType::is_NA(), core::chemical::ResidueTypeBase::is_protein(), core::chemical::ResidueTypeBase::name3(), and core::chemical::name_from_aa().

Referenced by eval_residue_derivative(), and eval_residue_energy().

void core::scoring::HydroxylTorsionPotential::read_database ( std::string  filename )

private

References core::scoring::TorsionParams::atm, core::scoring::TorsionParams::delta, core::scoring::TorsionParams::k, core::scoring::TorsionParams::n, torsion_params_, and core::scoring::TR().

Referenced by HydroxylTorsionPotential().

Member Data Documentation

boost::unordered_multimap< std::string, TorsionParams > core::scoring::HydroxylTorsionPotential::torsion_params_

private

Referenced by eval_residue_derivative(), eval_residue_energy(), and read_database().

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The documentation for this class was generated from the following files:

• src/core/scoring/HydroxylTorsionPotential.hh
• src/core/scoring/HydroxylTorsionPotential.cc