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core::scoring::func::SplineFunc Class Reference

#include <SplineFunc.hh>

Inheritance diagram for core::scoring::func::SplineFunc:
Inheritance graph
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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::Realbins_vect_
 
utility::vector1< core::Real >
::size_type 
bins_vect_size_
 
utility::vector1< core::Realpotential_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
void core::scoring::func::SplineFunc::read_data ( std::istream &  in)
overridevirtual
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
overridevirtual

show some sort of stringified representation of the violations for this constraint.

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

References exp_val_, interpolator_, KB_description_, lower_bound_x_, core::scoring::func::Func::show_violations(), upper_bound_x_, and weight_.

Member Data Documentation

core::Real core::scoring::func::SplineFunc::bin_size_
private
utility::vector1<core::Real> core::scoring::func::SplineFunc::bins_vect_
private
utility::vector1<core::Real>::size_type core::scoring::func::SplineFunc::bins_vect_size_
private
core::Real core::scoring::func::SplineFunc::exp_val_
private
std::string core::scoring::func::SplineFunc::filename_
private
numeric::interpolation::spline::InterpolatorOP core::scoring::func::SplineFunc::interpolator_
private
std::string core::scoring::func::SplineFunc::KB_description_
private
core::Real core::scoring::func::SplineFunc::lower_bound_dy_
private
core::Real core::scoring::func::SplineFunc::lower_bound_x_
private
core::Real core::scoring::func::SplineFunc::lower_bound_y_
private
utility::vector1<core::Real> core::scoring::func::SplineFunc::potential_vect_
private
utility::vector1<core::Real>::size_type core::scoring::func::SplineFunc::potential_vect_size_
private
core::Real core::scoring::func::SplineFunc::upper_bound_dy_
private
core::Real core::scoring::func::SplineFunc::upper_bound_x_
private
core::Real core::scoring::func::SplineFunc::upper_bound_y_
private
core::Real core::scoring::func::SplineFunc::weight_
private

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