#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 Member Functions inherited from BALL::RDFIntegrator
	RDFIntegrator ()

	RDFIntegrator (const RDFIntegrator &integrator)

	RDFIntegrator (const RadialDistributionFunction &rdf)

virtual	~RDFIntegrator ()

const RDFIntegrator &	operator= (const RDFIntegrator &integrator)

bool	operator== (const RDFIntegrator &integrator) const
	Predicates. More...

virtual bool	isValid () const

void	setRDF (const RadialDistributionFunction &rdf)
	Accessors. More...

const RadialDistributionFunction &	getRDF () const

Public Attributes
Options	options

Protected Attributes
double	A_

double	B_

double	k1_

double	k2_

Protected Attributes inherited from BALL::RDFIntegrator
RadialDistributionFunction	rdf_

bool	valid_

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
	)		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::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::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::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::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

double BALL::Pair6_12RDFIntegrator::unproject ( double x ) const

private

Member Data Documentation

double BALL::Pair6_12RDFIntegrator::A_

protected

Definition at line 238 of file pair6_12RDFIntegrator.h.

double BALL::Pair6_12RDFIntegrator::B_

protected

Definition at line 242 of file pair6_12RDFIntegrator.h.

double BALL::Pair6_12RDFIntegrator::k1_

protected

Definition at line 246 of file pair6_12RDFIntegrator.h.

double BALL::Pair6_12RDFIntegrator::k2_

protected

Definition at line 250 of file pair6_12RDFIntegrator.h.

Options BALL::Pair6_12RDFIntegrator::options

The options of this Integrator (

See Also: Options)

Definition at line 219 of file pair6_12RDFIntegrator.h.

Classes

Public Types

Public Member Functions

Public Attributes

Protected Attributes

Private Member Functions

Detailed Description

Member Enumeration Documentation

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation