BALL::PairExpRDFIntegrator Class Reference
[Solvation methods]

#include <BALL/SOLVATION/pairExpRDFIntegrator.h>

Inheritance diagram for BALL::PairExpRDFIntegrator:


Classes
struct	Default
struct	Option
Public Member Functions
Constructors and destructors
	PairExpRDFIntegrator ()
	PairExpRDFIntegrator (const PairExpRDFIntegrator &integrator)
	PairExpRDFIntegrator (double alpha, double C1, double C2, double R_ij_o, double k1, double k2, const RadialDistributionFunction &rdf)
virtual	~PairExpRDFIntegrator ()
Assignment
const PairExpRDFIntegrator &	operator= (const PairExpRDFIntegrator &integrator)
virtual void	clear ()
Accessors
void	setConstants (double alpha, double C1, double C2, double R_ij_o, double k1, double k2)
void	getConstants (double &alpha, double &C1, double &C2, double &R_ij_o, double &k1, double &k2)
double	integrateToInf (double from) const
double	integrateToInf (double from, double alpha, double C1, double C2, double R_ij_o, double k1, double k2)
double	integrate (double from, double to) const
double	integrate (double from, double to, double alpha, double C1, double C2, double R_ij_o, double k1, double k2)
virtual double	operator() (double x) const
Predicates
bool	operator== (const PairExpRDFIntegrator &integrator) const
Debugging and diagnostics
virtual void	dump (std::ostream &s=std::cout, Size depth=0) const
Public Attributes
Options	options
Protected Attributes
double	alpha_
double	C1_
double	C2_
double	R_ij_o_
double	k1_
double	k2_
Private Member Functions
double	numericallyIntegrateInterval (Interval interval) const
double	project (double x) const
double	unproject (double x) const

Detailed Description

6-exp pair potential integrator. This class provides a tool for calculating the integral part of the van-der-Waals interaction energies. The difference to the values calculated with the standard interaction energy processor is the inclusion of a radial distribution function RadialDistributionFunction into the computaion.

Constructor & Destructor Documentation

BALL::PairExpRDFIntegrator::PairExpRDFIntegrator ( )

Default constructor

BALL::PairExpRDFIntegrator::PairExpRDFIntegrator ( const PairExpRDFIntegrator & integrator )

Copy constructor.

Parameters:

integrator

the integrator to copy construct from

BALL::PairExpRDFIntegrator::PairExpRDFIntegrator	(	double	alpha,
		double	C1,
		double	C2,
		double	R_ij_o,
		double	k1,
		double	k2,
		const RadialDistributionFunction &	rdf
	)

Detailed constructor

Parameters:

	alpha	potential constant
	C1	potential constant
	C2	potential constant
	R_ij_o	potential constant
	k1	geometric correction constant
	k2	geometric correction constant
	rdf	a radial distribution functin RadialDistributionFunction

virtual BALL::PairExpRDFIntegrator::~PairExpRDFIntegrator ( ) [virtual]

Destructor

Member Function Documentation

virtual void BALL::PairExpRDFIntegrator::clear ( ) [virtual]

Clear method

Reimplemented from BALL::RDFIntegrator.

virtual void BALL::PairExpRDFIntegrator::dump	(	std::ostream &	s = `std::cout`,
		Size	depth = `0`
	)			const `[virtual]`

Dumps the whole content of the object

Parameters:

	s	an ostream, defaults to std::cout
	depth	the indentation depth of the output

void BALL::PairExpRDFIntegrator::getConstants	(	double &	alpha,
		double &	C1,
		double &	C2,
		double &	R_ij_o,
		double &	k1,
		double &	k2
	)

Get the potential and geometric correction constants of this instance of PairExpRDFIntegrator

Parameters:

	alpha	potential constant (set by this function)
	C1	potential constant (set by this function)
	C2	potential constant (set by this function)
	R_ij_o	potential constant (set by this function)
	k1	geometric correction constant (set by this function)
	k2	geometric correction constant (set by this function)

double BALL::PairExpRDFIntegrator::integrate	(	double	from,
		double	to,
		double	alpha,
		double	C1,
		double	C2,
		double	R_ij_o,
		double	k1,
		double	k2
	)

Integrate from from to to using the specified constants

Parameters:

	from	the lower limit of integration
	to	the upper limit
	alpha	potential constant
	C1	potential constant
	C2	potential constant
	R_ij_o	potential constant
	k1	geometric correction constant
	k2	geometric correction constant

Returns:: the value of the integration

double BALL::PairExpRDFIntegrator::integrate	(	double	from,
		double	to
	)			const

Integrate from from to to using previously assigned constants.

Parameters:

	from	the lower limit
	to	the upper limit

Returns:: the value of the integration

double BALL::PairExpRDFIntegrator::integrateToInf	(	double	from,
		double	alpha,
		double	C1,
		double	C2,
		double	R_ij_o,
		double	k1,
		double	k2
	)

Integrate from from to infinity using the specified constants

Parameters:

	from	the lower limit of the integration
	alpha	potential constant
	C1	potential constant
	C2	potential constant
	R_ij_o	potential constant
	k1	geometric correction constant
	k2	geometric correction constant

Returns:: the value of the integral

double BALL::PairExpRDFIntegrator::integrateToInf ( double from ) const

Integrate to Infinity from from using previously set constants

Parameters:

from

the lower limit of integration

Returns:: the value of the integration

double BALL::PairExpRDFIntegrator::numericallyIntegrateInterval ( Interval interval ) const [private]

virtual double BALL::PairExpRDFIntegrator::operator() ( double x ) const [virtual]

Default operation, integrate from x to infinity using previously assigned constants

Parameters:

x

the lower limit of the integration to infinity

Returns:: the value of the integration

Reimplemented from BALL::RDFIntegrator.

const PairExpRDFIntegrator& BALL::PairExpRDFIntegrator::operator= ( const PairExpRDFIntegrator & integrator )

Assignment operator

Parameters:

integrator

the integrator to assign from

Returns:: a const reference to this

bool BALL::PairExpRDFIntegrator::operator== ( const PairExpRDFIntegrator & integrator ) const

Equality operator. Tests whether two instances of PairExpRDFIntegrator have the same content.

Parameters:

integrator

another instance of PairExpRDFIntegrator

Returns:: true, if both instances are equal

double BALL::PairExpRDFIntegrator::project ( double x ) const [private]

void BALL::PairExpRDFIntegrator::setConstants	(	double	alpha,
		double	C1,
		double	C2,
		double	R_ij_o,
		double	k1,
		double	k2
	)

Set the potential and geometric correction constants of this instance of PairExpRDFIntegrator

Parameters:

	alpha	potential constant
	C1	potential constant
	C2	potential constant
	R_ij_o	potential constant
	k1	geometric correction constant
	k2	geometric correction constant