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core::scoring::constraints::CharmmPeriodicFunc Class Reference

function of type y = 0.5 * k * (1 - cos(n * (x - x0) ) ) More...

#include <CharmmPeriodicFunc.hh>

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Public Member Functions

 CharmmPeriodicFunc (Real const x0_in, Real const k_in, Real const n_periodic_in)
 
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...
 
void read_data (std::istream &in)
 initialize this Func from the given std::istream. More...
 
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...
 
Size show_violations (std::ostream &out, Real x, Size verbose_level, core::Real threshold=1) const
 show some sort of stringified representation of the violations for this constraint. 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...
 

Private Attributes

Real x0_
 
Real k_
 
Real n_periodic_
 

Detailed Description

function of type y = 0.5 * k * (1 - cos(n * (x - x0) ) )

Constructor & Destructor Documentation

core::scoring::constraints::CharmmPeriodicFunc::CharmmPeriodicFunc ( Real const  x0_in,
Real const  k_in,
Real const  n_periodic_in 
)
inline

Referenced by clone().

Member Function Documentation

FuncOP core::scoring::constraints::CharmmPeriodicFunc::clone ( ) const
inlinevirtual
Real core::scoring::constraints::CharmmPeriodicFunc::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 k_, n_periodic_, and x0_.

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

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

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

References k_, n_periodic_, and x0_.

Referenced by show_violations().

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

initialize this Func from the given std::istream.

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

References k_, n_periodic_, and x0_.

void core::scoring::constraints::CharmmPeriodicFunc::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 k_, n_periodic_, and x0_.

Size core::scoring::constraints::CharmmPeriodicFunc::show_violations ( std::ostream &  out,
Real  r,
Size  verbose_level,
core::Real  threshold = 1 
) const
virtual

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

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

References func(), and core::scoring::constraints::Func::show_violations().

Member Data Documentation

Real core::scoring::constraints::CharmmPeriodicFunc::k_
private
Real core::scoring::constraints::CharmmPeriodicFunc::n_periodic_
private
Real core::scoring::constraints::CharmmPeriodicFunc::x0_
private

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