#include <SplineFunc.hh>

Inheritance diagram for core::scoring::func::SplineFunc:

Public Member Functions
	SplineFunc ()

	SplineFunc (std::string const &KB_description, core::Real const weight, core::Real const exp_val, core::Real const bin_size, utility::vector1< core::Real > const &bins_vect, utility::vector1< core::Real > const &potential_vect, boundary_fn_type const &boundary_functions=boundary_fn_type())

	~SplineFunc () override

FuncOP	clone () const override
	returns a clone of this SplineFunc More...

bool	operator== (Func const &other) const override
	Equality operator. Looks for strict equality. Floating-point comparison is the rule rather than the exception. More...

bool	same_type_as_me (Func const &other) const override
	Does the input Func, "other", have the same type as me? Necessary for the equality operator to function correctly. All derived Func classes must implement this function. More...

bool	is_approximately_equal (SplineFunc const &other, core::Real const float_threshold) const
	Compare this SplineFunc to another one, and determine whether the two are equal within some threshold. More...

core::Real	get_exp_val () const
	return SplineFunc member variables More...

std::string const &	get_filename () const

std::string const &	get_KB_description () const

core::Real	get_weight () const

core::Real	get_bin_size () const

core::Size	get_bins_vect_size () const

core::Size	get_potential_vect_size () const

core::Real	get_lower_bound_x () const

core::Real	get_upper_bound_x () const

core::Real	get_lower_bound_y () const

core::Real	get_upper_bound_y () const

core::Real	get_lower_bound_dy () const

core::Real	get_upper_bound_dy () const

utility::vector1< core::Real > const &	get_bins_vect () const

utility::vector1< core::Real > const &	get_potential_vect () const

void	read_data (std::istream &in) override
	initialize this SplineFunc from the given izstream. More...

core::Real	func (core::Real const x) const override
	Returns the value of this SplineFunc evaluated at distance x. More...

core::Real	dfunc (core::Real const x) const override
	Returns the value of the first derivative of this SplineFunc at distance x. More...

void	show_definition (std::ostream &out) const override
	show the definition of this SplineFunc to the specified output stream. More...

core::Size	show_violations (std::ostream &out, core::Real x, core::Size verbose_level, core::Real threshold=1) const override
	show some sort of stringified representation of the violations for this constraint. More...

Public Member Functions inherited from core::scoring::func::Func
	~Func () override
	Automatically generated virtual destructor for class deriving directly from VirtualBase. More...

bool	operator!= (Func const &other) const
	inequality operator – simply the negation of the (virtual) equality operator More...

virtual Real	estimate_dfunc (Real const r) const
	Estimates the derivative of this function at a given radius by calculating the slope of the secant line from func(r) and func(r+1e-05). More...

virtual Real	estimate_dfunc (Real const r, Real const h) const
	Estimates the derivative of this function at a given radius by calculating the slope of the secant line from func(r) and func(r+h). More...

virtual void	show (std::ostream &out) const
	Prints out space-delimited columns for r, func, dfunc and dfunc_est. The values for func, dfunc and dfunc_est are plotted as a function of r, which is varied from 2-20 in steps of 0.5. The value for dfunc_est is the estimated by the method estimate_dfunc( r ). More...

Private Member Functions
bool	equal_within_thresh (core::Real const val1, core::Real const val2, core::Real const threshold) const
	Are two values equal within some threshold? More...

Private Attributes
core::Real	exp_val_

std::string	filename_

std::string	KB_description_

core::Real	weight_

core::Real	bin_size_

core::Real	lower_bound_x_

core::Real	lower_bound_y_

core::Real	upper_bound_x_

core::Real	upper_bound_y_

core::Real	lower_bound_dy_

core::Real	upper_bound_dy_

utility::vector1< core::Real >	bins_vect_

utility::vector1< core::Real > ::size_type	bins_vect_size_

utility::vector1< core::Real >	potential_vect_

utility::vector1< core::Real > ::size_type	potential_vect_size_

numeric::interpolation::spline::InterpolatorOP	interpolator_

Constructor & Destructor Documentation

core::scoring::func::SplineFunc::SplineFunc ( )

core::scoring::func::SplineFunc::SplineFunc	(	std::string const &	KB_description,
		core::Real const	weight,
		core::Real const	exp_val,
		core::Real const	bin_size,
		utility::vector1< core::Real > const &	bins_vect,
		utility::vector1< core::Real > const &	potential_vect,
		boundary_fn_type const &	boundary_functions = `boundary_fn_type()`
	)

core::scoring::func::SplineFunc::~SplineFunc ( )

overridedefault

Member Function Documentation

FuncOP core::scoring::func::SplineFunc::clone ( ) const

inlineoverridevirtual

returns a clone of this SplineFunc

Implements core::scoring::func::Func.

core::Real core::scoring::func::SplineFunc::dfunc ( core::Real const x ) const

overridevirtual

Returns the value of the first derivative of this SplineFunc at distance x.

Implements core::scoring::func::Func.

References exp_val_, interpolator_, KB_description_, lower_bound_x_, upper_bound_x_, and weight_.

bool core::scoring::func::SplineFunc::equal_within_thresh	(	core::Real const	val1,
		core::Real const	val2,
		core::Real const	threshold
	)		const

private

Are two values equal within some threshold?

Referenced by is_approximately_equal().

core::Real core::scoring::func::SplineFunc::func ( core::Real const x ) const

overridevirtual

Returns the value of this SplineFunc evaluated at distance x.

Implements core::scoring::func::Func.

References exp_val_, interpolator_, KB_description_, lower_bound_x_, upper_bound_x_, and weight_.

core::Real core::scoring::func::SplineFunc::get_bin_size ( ) const

References bin_size_.

utility::vector1< core::Real > const & core::scoring::func::SplineFunc::get_bins_vect ( ) const

References bins_vect_.

core::Size core::scoring::func::SplineFunc::get_bins_vect_size ( ) const

References bins_vect_size_.

core::Real core::scoring::func::SplineFunc::get_exp_val ( ) const

return SplineFunc member variables

References exp_val_.

std::string const & core::scoring::func::SplineFunc::get_filename ( ) const

References filename_.

std::string const & core::scoring::func::SplineFunc::get_KB_description ( ) const

References KB_description_.

core::Real core::scoring::func::SplineFunc::get_lower_bound_dy ( ) const

References lower_bound_dy_.

core::Real core::scoring::func::SplineFunc::get_lower_bound_x ( ) const

References lower_bound_x_.

core::Real core::scoring::func::SplineFunc::get_lower_bound_y ( ) const

References lower_bound_y_.

utility::vector1< core::Real > const & core::scoring::func::SplineFunc::get_potential_vect ( ) const

References potential_vect_.

core::Size core::scoring::func::SplineFunc::get_potential_vect_size ( ) const

References potential_vect_size_.

core::Real core::scoring::func::SplineFunc::get_upper_bound_dy ( ) const

References upper_bound_dy_.

core::Real core::scoring::func::SplineFunc::get_upper_bound_x ( ) const

References upper_bound_x_.

core::Real core::scoring::func::SplineFunc::get_upper_bound_y ( ) const

References upper_bound_y_.

core::Real core::scoring::func::SplineFunc::get_weight ( ) const

References weight_.

bool core::scoring::func::SplineFunc::is_approximately_equal	(	SplineFunc const &	other,
		core::Real const	float_threshold
	)		const

Compare this SplineFunc to another one, and determine whether the two are equal within some threshold.

The float threshold is used for comparing floating-point values.

References bin_size_, bins_vect_, equal_within_thresh(), exp_val_, lower_bound_dy_, lower_bound_x_, lower_bound_y_, potential_vect_, same_type_as_me(), upper_bound_dy_, upper_bound_x_, upper_bound_y_, and weight_.

bool core::scoring::func::SplineFunc::operator== ( Func const & other ) const

overridevirtual

Equality operator. Looks for strict equality. Floating-point comparison is the rule rather than the exception.

Implements core::scoring::func::Func.

References bin_size_, bins_vect_, bins_vect_size_, exp_val_, filename_, interpolator_, KB_description_, lower_bound_dy_, lower_bound_x_, lower_bound_y_, potential_vect_, potential_vect_size_, core::scoring::func::Func::same_type_as_me(), same_type_as_me(), upper_bound_dy_, upper_bound_x_, upper_bound_y_, and weight_.

void core::scoring::func::SplineFunc::read_data ( std::istream & in )

overridevirtual

initialize this SplineFunc from the given izstream.

Reimplemented from core::scoring::func::Func.

References bin_size_, bins_vect_, bins_vect_size_, exp_val_, filename_, interpolator_, KB_description_, lower_bound_dy_, lower_bound_x_, lower_bound_y_, potential_vect_, potential_vect_size_, upper_bound_dy_, upper_bound_x_, upper_bound_y_, and weight_.

bool core::scoring::func::SplineFunc::same_type_as_me ( Func const & other ) const

overridevirtual

Does the input Func, "other", have the same type as me? Necessary for the equality operator to function correctly. All derived Func classes must implement this function.

Implements core::scoring::func::Func.

Referenced by is_approximately_equal(), and operator==().

void core::scoring::func::SplineFunc::show_definition ( std::ostream & out ) const

overridevirtual

show the definition of this SplineFunc to the specified output stream.

Reimplemented from core::scoring::func::Func.

References bin_size_, bins_vect_, exp_val_, filename_, KB_description_, potential_vect_, and weight_.

core::Size core::scoring::func::SplineFunc::show_violations	(	std::ostream &	out,
		core::Real	x,
		core::Size	verbose_level,
		core::Real	threshold = `1`
	)		const