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::constraints::KarplusFunc:

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Collaboration diagram for core::scoring::constraints::KarplusFunc:

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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

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

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

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

virtual void	show_definition (std::ostream &out) const
	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::constraints::Func
virtual	~Func ()
	Automatically generated virtual destructor for class deriving directly from ReferenceCount. 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.

Definition at line 29 of file KarplusFunc.hh.

Constructor & Destructor Documentation

core::scoring::constraints::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`
	)