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core::scoring::constraints::KarplusFunc Class Reference

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>

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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.

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 
)
inline

Referenced by clone().

Member Function Documentation

FuncOP core::scoring::constraints::KarplusFunc::clone ( ) const
inlinevirtual
Real core::scoring::constraints::KarplusFunc::dfunc ( Real const  const) const
virtual

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

Implements core::scoring::constraints::Func.

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

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

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

Implements core::scoring::constraints::Func.

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

void core::scoring::constraints::KarplusFunc::read_data ( std::istream &  )
virtual

initialize this Func from the given std::istream.

Reimplemented from core::scoring::constraints::Func.

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

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

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

Reimplemented from core::scoring::constraints::Func.

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

Member Data Documentation

Real core::scoring::constraints::KarplusFunc::A_
private
Real core::scoring::constraints::KarplusFunc::B_
private
Real core::scoring::constraints::KarplusFunc::C_
private
Real core::scoring::constraints::KarplusFunc::Dphi_
private
Real core::scoring::constraints::KarplusFunc::offset_
private

Referenced by read_data(), and show_definition().

Real core::scoring::constraints::KarplusFunc::sd_
private
Real core::scoring::constraints::KarplusFunc::x0_
private

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