Function that evaluates a J-coupling from dihedral angles in radians, for applications like DihedralConstraint. Prevents discontinuities at 0/360 or -180/180 degrees for dihedral constraints. More...

#include <KarplusFunc.hh>

Inheritance diagram for core::scoring::func::KarplusFunc:

[legend]

Public Member Functions
	KarplusFunc (Real const A_Hertz, Real const B_Hertz, Real const C_Hertz, Real const Dphi_radians, Real const x0_Hertz, Real const sd_Hertz, Real const offset=0.0)

FuncOP	clone () const override
	This method must return a deep copy of this Func, meaning if this Func holds pointers to other Func objects, that it must clone those Func objects as well. 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...

Real	func (Real const x) const override
	Returns a value representing this function evaluated at a given point. More...

Real	dfunc (Real const x) const override
	Returns a value representing the derivative of this function evaluated at a given point. More...

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

void	show_definition (std::ostream &out) const override
	shows the definition of this function, usually the string type of function and the parameters passed in to the constructor. 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...

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

Private Attributes
Real	A_

Real	B_

Real	C_

Real	Dphi_

Real	x0_

Real	sd_

Real	offset_

Detailed Description

Function that evaluates a J-coupling from dihedral angles in radians, for applications like DihedralConstraint. Prevents discontinuities at 0/360 or -180/180 degrees for dihedral constraints.

Constructor & Destructor Documentation

core::scoring::func::KarplusFunc::KarplusFunc	(	Real const	A_Hertz,
		Real const	B_Hertz,
		Real const	C_Hertz,
		Real const	Dphi_radians,
		Real const	x0_Hertz,
		Real const	sd_Hertz,
		Real const	offset = `0.0`
	)

inline

Member Function Documentation

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

inlineoverridevirtual

This method must return a deep copy of this Func, meaning if this Func holds pointers to other Func objects, that it must clone those Func objects as well.

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

Real core::scoring::func::KarplusFunc::dfunc ( Real const const ) const

overridevirtual

Returns a value representing the derivative of this function evaluated at a given point.

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

References A_, B_, C_, Dphi_, sd_, and x0_.

Real core::scoring::func::KarplusFunc::func ( Real const const ) const

overridevirtual

Returns a value representing this function evaluated at a given point.

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

References A_, B_, C_, Dphi_, sd_, and x0_.

bool core::scoring::func::KarplusFunc::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 A_, B_, C_, Dphi_, offset_, same_type_as_me(), core::scoring::func::Func::same_type_as_me(), sd_, and x0_.

void core::scoring::func::KarplusFunc::read_data ( std::istream & )

overridevirtual

initialize this Func from the given std::istream.

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

References A_, B_, C_, Dphi_, offset_, sd_, and x0_.

bool core::scoring::func::KarplusFunc::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 operator==().

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

overridevirtual

shows the definition of this function, usually the string type of function and the parameters passed in to the constructor.

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

References A_, B_, C_, Dphi_, offset_, sd_, and x0_.