core::scoring::loop_graph::evaluator::SixDTransRotPotential Class Reference

#include <SixDTransRotPotential.hh>

Inheritance diagram for core::scoring::loop_graph::evaluator::SixDTransRotPotential:

Public Member Functions
	SixDTransRotPotential (std::string const &filename)
	SixDTransRotPotential (numeric::MathNTensor< core::Real, 6 > const &tensor, utility::json_spirit::mObject const &json)
	~SixDTransRotPotential () override
core::Real	evaluate (core::kinematics::Jump const &j) const
std::pair< Vector, Vector >	get_derivative (core::kinematics::Jump const &j) const
core::Real	evaluate (Vector const &t, Vector const &rotation_vector, bool const compute_deriv, std::pair< Vector, Vector > &deriv) const
void	set_enforce_continuity_at_pi (bool const &setting)
bool	enforce_continuity_at_pi () const

Private Member Functions
void	initialize_from_json (utility::json_spirit::mObject const &json)
void	adjust_near_pi (Vector const &rotation_vector, core::Real &value, utility::fixedsizearray1< core::Real, 6 > &outvals, bool const &compute_deriv, utility::fixedsizearray1< core::Real, 6 > &tensor_deriv) const
core::Real	evaluate_constraining_potential (Distance const &R) const
std::pair< Vector, Vector >	evaluate_constraining_potential_derivative (Vector const &t) const

Private Attributes
numeric::MathNTensor < core::Real, 6 >	tensor_
utility::fixedsizearray1 < core::Real, 6 >	minval_
utility::fixedsizearray1 < core::Real, 6 >	binwidth_
core::Real	Rmax_
core::Real	Emax_
bool	enforce_continuity_at_pi_
bool const	turn_off_rotation_dependence_
bool const	use_cubic_interp_
utility::fixedsizearray1 < numeric::interpolation::CatmullRomSplineBoundaryType, 6 > const	boundary_

Constructor & Destructor Documentation

core::scoring::loop_graph::evaluator::SixDTransRotPotential::SixDTransRotPotential

(

std::string const &

filename

)

References initialize_from_json(), and tensor_.

core::scoring::loop_graph::evaluator::SixDTransRotPotential::SixDTransRotPotential	(	numeric::MathNTensor< core::Real, 6 > const &	tensor,
		utility::json_spirit::mObject const &	json
	)

References initialize_from_json(), and tensor_.

core::scoring::loop_graph::evaluator::SixDTransRotPotential::~SixDTransRotPotential ( )

overridedefault

Member Function Documentation

void core::scoring::loop_graph::evaluator::SixDTransRotPotential::adjust_near_pi ( Vector const &  rotation_vector, core::Real &  value, utility::fixedsizearray1< core::Real, 6 > &  outvals, bool const &  compute_deriv, utility::fixedsizearray1< core::Real, 6 > &  tensor_deriv  ) const

private

References core::pose::motif::a(), binwidth_, minval_, and tensor_.

Referenced by evaluate().

bool core::scoring::loop_graph::evaluator::SixDTransRotPotential::enforce_continuity_at_pi ( ) const

inline

References enforce_continuity_at_pi_.

core::Real core::scoring::loop_graph::evaluator::SixDTransRotPotential::evaluate

(

core::kinematics::Jump const &

j

)

const

References core::kinematics::Jump::get_rotation(), core::kinematics::Jump::get_translation(), and protocols::hybridization::t.

Referenced by core::scoring::loop_graph::evaluator::SixDTransRotPotentialEvaluator::evaluate(), and get_derivative().

core::Real core::scoring::loop_graph::evaluator::SixDTransRotPotential::evaluate	(	Vector const &	t,
		Vector const &	rotation_vector,
		bool const	compute_deriv,
		std::pair< Vector, Vector > &	deriv
	)		const

magnitude of rotation_vector should be rotation angle in degrees, maximum of 180. derivative is pair corresponding to translation derivative and rotvector derivative

References adjust_near_pi(), binwidth_, boundary_, enforce_continuity_at_pi_, evaluate_constraining_potential(), evaluate_constraining_potential_derivative(), minval_, Rmax_, tensor_, turn_off_rotation_dependence_, use_cubic_interp_, and core::scoring::loop_graph::evaluator::zero_out_rotation_components().

core::Real core::scoring::loop_graph::evaluator::SixDTransRotPotential::evaluate_constraining_potential ( Distance const &  R ) const

private

super-steep potential beyond Rmax to really penalize movement outside Rmax. Arbitrarily using R^6 potential.

References Emax_, and Rmax_.

Referenced by evaluate().

std::pair< Vector, Vector > core::scoring::loop_graph::evaluator::SixDTransRotPotential::evaluate_constraining_potential_derivative ( Vector const &  t ) const

private

References Emax_, and Rmax_.

Referenced by evaluate().

std::pair< Vector, Vector > core::scoring::loop_graph::evaluator::SixDTransRotPotential::get_derivative

(

core::kinematics::Jump const &

j

)

const

References evaluate(), core::kinematics::Jump::get_rotation(), core::kinematics::Jump::get_translation(), and protocols::hybridization::t.

Referenced by core::scoring::loop_graph::evaluator::SixDTransRotPotentialEvaluator::get_f1_f2().

void core::scoring::loop_graph::evaluator::SixDTransRotPotential::initialize_from_json ( utility::json_spirit::mObject const &  json )

private

References binwidth_, Emax_, core::scoring::loop_graph::evaluator::get_minval_binwidth(), minval_, Rmax_, and tensor_.

Referenced by SixDTransRotPotential().

void core::scoring::loop_graph::evaluator::SixDTransRotPotential::set_enforce_continuity_at_pi ( bool const &  setting )

inline

References enforce_continuity_at_pi_.

Member Data Documentation

utility::fixedsizearray1< core::Real, 6 > core::scoring::loop_graph::evaluator::SixDTransRotPotential::binwidth_

private

Referenced by adjust_near_pi(), evaluate(), and initialize_from_json().

utility::fixedsizearray1< numeric::interpolation::CatmullRomSplineBoundaryType, 6 > const core::scoring::loop_graph::evaluator::SixDTransRotPotential::boundary_

private

Referenced by evaluate().

core::Real core::scoring::loop_graph::evaluator::SixDTransRotPotential::Emax_

private

Referenced by evaluate_constraining_potential(), evaluate_constraining_potential_derivative(), and initialize_from_json().

bool core::scoring::loop_graph::evaluator::SixDTransRotPotential::enforce_continuity_at_pi_

private

Referenced by enforce_continuity_at_pi(), evaluate(), and set_enforce_continuity_at_pi().

utility::fixedsizearray1< core::Real, 6 > core::scoring::loop_graph::evaluator::SixDTransRotPotential::minval_

private

Referenced by adjust_near_pi(), evaluate(), and initialize_from_json().

core::Real core::scoring::loop_graph::evaluator::SixDTransRotPotential::Rmax_

private

Referenced by evaluate(), evaluate_constraining_potential(), evaluate_constraining_potential_derivative(), and initialize_from_json().

numeric::MathNTensor< core::Real, 6 > core::scoring::loop_graph::evaluator::SixDTransRotPotential::tensor_

private

Referenced by adjust_near_pi(), evaluate(), initialize_from_json(), and SixDTransRotPotential().

bool const core::scoring::loop_graph::evaluator::SixDTransRotPotential::turn_off_rotation_dependence_

private

Referenced by evaluate().

bool const core::scoring::loop_graph::evaluator::SixDTransRotPotential::use_cubic_interp_

private

Referenced by evaluate().

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

• src/core/scoring/loop_graph/evaluator/SixDTransRotPotential.hh
• src/core/scoring/loop_graph/evaluator/SixDTransRotPotential.cc