BALL::Pair6_12RDFIntegrator Class Reference
[Solvation methods]

#include <BALL/SOLVATION/pair6_12RDFIntegrator.h>

Inheritance diagram for BALL::Pair6_12RDFIntegrator:

Classes
struct	Default
struct	Option
Public Types
enum	IntegrationMethod { METHOD__UNKNOWN = 0, METHOD__ANALYTICAL = 1, METHOD__TRAPEZIUM = 2 }
Public Member Functions
Constructors and destructors

	Pair6_12RDFIntegrator ()
	Pair6_12RDFIntegrator (const Pair6_12RDFIntegrator &integrator)
	Pair6_12RDFIntegrator (double A, double B, double k1, double k2, const RadialDistributionFunction &rdf)
virtual	~Pair6_12RDFIntegrator ()
Assignment

const Pair6_12RDFIntegrator &	operator= (const Pair6_12RDFIntegrator &integrator)
virtual void	clear ()
Accessors

void	setConstants (double A, double B, double k1, double k2)
void	getConstants (double &A, double &B, double &k1, double &k2)
double	integrateToInf (double from) const
double	integrateToInf (double from, double A, double B, double k1, double k2)
double	integrate (double from, double to) const
double	integrate (double from, double to, double A, double B, double k1, double k2)
virtual double	operator() (double x) const
Predicates

bool	operator== (const Pair6_12RDFIntegrator &integrator) const
Debugging and diagnostics

virtual void	dump (std::ostream &s=std::cout, Size depth=0) const
Public Attributes
Options	options
Protected Attributes
double	A_
double	B_
double	k1_
double	k2_
Private Member Functions
double	analyticallyIntegrateInterval (const Interval &interval, const Coefficients &coeffs, float x0) const
double	numericallyIntegrateInterval (const Interval &interval) const
double	project (double x) const
double	unproject (double x) const

Detailed Description

6-12 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 (

See also:: RadialDistributionFunction) into the computaion.

Definition at line 34 of file pair6_12RDFIntegrator.h.

Member Enumeration Documentation

enum BALL::Pair6_12RDFIntegrator::IntegrationMethod

The available methods for integration

Enumerator:

METHOD__UNKNOWN
METHOD__ANALYTICAL
METHOD__TRAPEZIUM

Definition at line 89 of file pair6_12RDFIntegrator.h.

Constructor & Destructor Documentation

BALL::Pair6_12RDFIntegrator::Pair6_12RDFIntegrator ( )

Default constructor

BALL::Pair6_12RDFIntegrator::Pair6_12RDFIntegrator ( const Pair6_12RDFIntegrator & integrator )

Copy constructor

Parameters:

integrator

the integrator we want to copy

BALL::Pair6_12RDFIntegrator::Pair6_12RDFIntegrator	(	double	A,
		double	B,
		double	k1,
		double	k2,
		const RadialDistributionFunction &	rdf
	)

Detailed constructor

Parameters:

	A	repulsion constant of the 6-12 potential in units of ...
	B	dispersion constant of the 6-12 potential in units of ...
	k1	geometric correction constant
	k2	geometric correction constant
	rdf	a radial distribution function

virtual BALL::Pair6_12RDFIntegrator::~Pair6_12RDFIntegrator ( ) [virtual]

Destructor

Member Function Documentation

double BALL::Pair6_12RDFIntegrator::analyticallyIntegrateInterval	(	const Interval &	interval,
		const Coefficients &	coeffs,
		float	x0
	)			const `[private]`

virtual void BALL::Pair6_12RDFIntegrator::clear ( ) [virtual]

Clear method

Reimplemented from BALL::RDFIntegrator.

virtual void BALL::Pair6_12RDFIntegrator::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::Pair6_12RDFIntegrator::getConstants	(	double &	A,
		double &	B,
		double &	k1,
		double &	k2
	)

Get the constants from this processor.

Parameters:

	A	repulsion constant of the 6-12 potential in units of ...
	B	dispersion constant of the 6-12 potential in units of ...
	k1	geometric correction constant
	k2	geometric correction constant

double BALL::Pair6_12RDFIntegrator::integrate	(	double	from,
		double	to,
		double	A,
		double	B,
		double	k1,
		double	k2
	)

Integrate from from to to using the specified constants

Parameters:

	from	the lower limit of integration
	to	the upper limit
	A	repulsion constant of the 6-12 potential in units of ...
	B	dispersion constant of the 6-12 potential in units of ...
	k1	geometric correction constant
	k2	geometric correction constant

Returns:: the value of the integration

double BALL::Pair6_12RDFIntegrator::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::Pair6_12RDFIntegrator::integrateToInf	(	double	from,
		double	A,
		double	B,
		double	k1,
		double	k2
	)

Integrate from from to infinity using the specified constants

Parameters:

	A	repulsion constant of the 6-12 potential in units of ...
	B	dispersion constant of the 6-12 potential in units of ...
	k1	geometric correction constant
	k2	geometric correction constant
	from	the lower limit of integration

Returns:: the value of the integration

double BALL::Pair6_12RDFIntegrator::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::Pair6_12RDFIntegrator::numericallyIntegrateInterval ( const Interval & interval ) const [private]

virtual double BALL::Pair6_12RDFIntegrator::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 Pair6_12RDFIntegrator& BALL::Pair6_12RDFIntegrator::operator= ( const Pair6_12RDFIntegrator & integrator )

Assignment operator

Parameters:

integrator

the integrator to assign from

Returns:: a constant reference to this

bool BALL::Pair6_12RDFIntegrator::operator== ( const Pair6_12RDFIntegrator & integrator ) const

Equality operator. Tests whether two instances of Pair6_12RDFIntegrator have the same content.

Parameters:

integrator

another instance of Pair6_12RDFIntegrator

Returns:: true, if both instances are equal

double BALL::Pair6_12RDFIntegrator::project ( double x ) const [private]

void BALL::Pair6_12RDFIntegrator::setConstants	(	double	A,
		double	B,
		double	k1,
		double	k2
	)

Set the constants for the integration, usually done by the calling energy processor.

Parameters:

	A	repulsion constant of the 6-12 potential in units of ...
	B	dispersion constant of the 6-12 potential in units of ...
	k1	geometric correction constant
	k2	geometric correction constant