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

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

#include <CharmmPeriodicFunc.hh>

Inheritance diagram for core::scoring::constraints::CharmmPeriodicFunc:

Collaboration diagram for core::scoring::constraints::CharmmPeriodicFunc:

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) ) )

Definition at line 31 of file CharmmPeriodicFunc.hh.

Constructor & Destructor Documentation

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

inline

Definition at line 34 of file CharmmPeriodicFunc.hh.

Referenced by clone().

Member Function Documentation

FuncOP core::scoring::constraints::CharmmPeriodicFunc::clone ( ) const

inlinevirtual

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

Definition at line 37 of file CharmmPeriodicFunc.hh.

References CharmmPeriodicFunc().

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.

Definition at line 34 of file CharmmPeriodicFunc.cc.

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.

Definition at line 28 of file CharmmPeriodicFunc.cc.

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.

Definition at line 40 of file CharmmPeriodicFunc.cc.

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.

Definition at line 46 of file CharmmPeriodicFunc.cc.

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.

Definition at line 53 of file CharmmPeriodicFunc.cc.

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

Member Data Documentation

Real core::scoring::constraints::CharmmPeriodicFunc::k_

private

Definition at line 52 of file CharmmPeriodicFunc.hh.

Referenced by dfunc(), func(), read_data(), and show_definition().

Real core::scoring::constraints::CharmmPeriodicFunc::n_periodic_

private

Definition at line 53 of file CharmmPeriodicFunc.hh.

Referenced by dfunc(), func(), read_data(), and show_definition().

Real core::scoring::constraints::CharmmPeriodicFunc::x0_

private

Definition at line 51 of file CharmmPeriodicFunc.hh.

Referenced by dfunc(), func(), read_data(), and show_definition().

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

• src/core/scoring/constraints/CharmmPeriodicFunc.hh
• src/core/scoring/constraints/CharmmPeriodicFunc.cc