core::scoring::carbohydrates::OmegaPreferencesFunction Class Reference

#include <OmegaPreferencesFunction.hh>

Inheritance diagram for core::scoring::carbohydrates::OmegaPreferencesFunction:

Public Member Functions
	OmegaPreferencesFunction ()
	Default constructor. More...
	~OmegaPreferencesFunction () override
Energy	operator() (OmegaPreferenceType preference, Angle x) const
Real	evaluate_derivative (OmegaPreferenceType preference, Angle x) const
OmegaPreferenceSamplingData const &	get_sampling_data (OmegaPreferenceType const type) const
bool	sampling_data_setup () const
bool	sampling_data_setup (OmegaPreferenceType const linkage_type) const

Private Member Functions
void	set_parameters (OmegaPreferenceType preference, Angle x) const
Energy	evaluate_function (OmegaPreferenceType preference, Angle x) const
void	setup_for_sampling ()
	Set up CHI sampling data if not already setup. More...
void	init ()

Private Attributes
core::Real const	k_ = 0.0025
core::Angle	theta_
core::Real	b_
std::map< OmegaPreferenceType, OmegaPreferenceSamplingData >	dihedral_sampling_data_

Detailed Description

TBD

Constructor & Destructor Documentation

core::scoring::carbohydrates::OmegaPreferencesFunction::OmegaPreferencesFunction

(

)

Default constructor.

This class is only intended to be instantiated by the ScoringManager.

References init().

core::scoring::carbohydrates::OmegaPreferencesFunction::~OmegaPreferencesFunction ( )

overridedefault

Member Function Documentation

Real core::scoring::carbohydrates::OmegaPreferencesFunction::evaluate_derivative	(	OmegaPreferenceType	preference,
		core::Angle	x
	)		const

TBD

Parameters

<preference>	AXIAL or GAUCHE_EFFECT
<x>	an angle, in degrees, between 0 and 360

References k_, core::scoring::carbohydrates::PREFERENCE_NA, set_parameters(), and theta_.

Referenced by core::energy_methods::SugarBackboneEnergy::eval_residue_dof_derivative().

Energy core::scoring::carbohydrates::OmegaPreferencesFunction::evaluate_function ( OmegaPreferenceType  preference, Angle  x  ) const

private

References b_, k_, core::scoring::carbohydrates::PREFERENCE_NA, set_parameters(), and theta_.

Referenced by operator()(), and setup_for_sampling().

OmegaPreferenceSamplingData const & core::scoring::carbohydrates::OmegaPreferencesFunction::get_sampling_data

(

OmegaPreferenceType const

linkage_type

)

const

Author

Jared Adolf-Bryfogle (jadol.nosp@m.fbr@.nosp@m.gmail.nosp@m..com)

References dihedral_sampling_data_, and core::id::to_string().

Referenced by protocols::simple_moves::bb_sampler::SugarBBSampler::get_torsion().

void core::scoring::carbohydrates::OmegaPreferencesFunction::init ( void  )

private

References setup_for_sampling().

Referenced by OmegaPreferencesFunction().

Energy core::scoring::carbohydrates::OmegaPreferencesFunction::operator()	(	OmegaPreferenceType	preference,
		core::Angle	x
	)		const

TBA

Parameters

<preference>	AXIAL or GAUCHE_EFFECT
<x>	an angle, in degrees, between 0 and 360

References evaluate_function().

bool core::scoring::carbohydrates::OmegaPreferencesFunction::sampling_data_setup

(

)

const

Author

Jared Adolf-Bryfogle (jadol.nosp@m.fbr@.nosp@m.gmail.nosp@m..com)

References dihedral_sampling_data_.

Referenced by setup_for_sampling().

bool core::scoring::carbohydrates::OmegaPreferencesFunction::sampling_data_setup

(

OmegaPreferenceType const

linkage_type

)

const

Author

Jared Adolf-Bryfogle (jadol.nosp@m.fbr@.nosp@m.gmail.nosp@m..com)

References dihedral_sampling_data_.

void core::scoring::carbohydrates::OmegaPreferencesFunction::set_parameters ( OmegaPreferenceType  preference, Angle  x  ) const

private

References core::scoring::carbohydrates::ANTI, b_, core::scoring::carbohydrates::GAUCHE_EFFECT, core::scoring::carbohydrates::PREFERENCE_NA, and theta_.

Referenced by evaluate_derivative(), and evaluate_function().

void core::scoring::carbohydrates::OmegaPreferencesFunction::setup_for_sampling ( )

private

Set up CHI sampling data if not already setup.

Author

Jared Adolf-Bryfogle (jadol.nosp@m.fbr@.nosp@m.gmail.nosp@m..com)

References core::scoring::carbohydrates::OmegaPreferenceSamplingData::angles, dihedral_sampling_data_, evaluate_function(), core::scoring::carbohydrates::N_OMEGA_PREFERENCE_TYPES, core::scoring::carbohydrates::OmegaPreferenceSamplingData::preference_type, core::scoring::carbohydrates::OmegaPreferenceSamplingData::probabilities, sampling_data_setup(), core::scoring::carbohydrates::OmegaPreferenceSamplingData::step_size, core::id::to_string(), and core::scoring::TR().

Referenced by init().

Member Data Documentation

core::Real core::scoring::carbohydrates::OmegaPreferencesFunction::b_

mutableprivate

Referenced by evaluate_function(), and set_parameters().

std::map< OmegaPreferenceType, OmegaPreferenceSamplingData > core::scoring::carbohydrates::OmegaPreferencesFunction::dihedral_sampling_data_

private

Referenced by get_sampling_data(), sampling_data_setup(), and setup_for_sampling().

core::Real const core::scoring::carbohydrates::OmegaPreferencesFunction::k_ = 0.0025

private

Referenced by evaluate_derivative(), and evaluate_function().

core::Angle core::scoring::carbohydrates::OmegaPreferencesFunction::theta_

mutableprivate

Referenced by evaluate_derivative(), evaluate_function(), and set_parameters().

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

• src/core/scoring/carbohydrates/OmegaPreferencesFunction.hh
• src/core/scoring/carbohydrates/OmegaPreferencesFunction.cc