BALL::Pair6_12RDFIntegrator Class Reference
[Solvation methods]

6-12 pair potential integrator. More...

#include <pair6_12RDFIntegrator.h>

Inheritance diagram for BALL::Pair6_12RDFIntegrator:

[legend]

List of all members.

Classes
struct	Option
	Symbolic names for option keys. More...
Public Types
enum	IntegrationMethod { METHOD__UNKNOWN = 0, METHOD__ANALYTICAL = 1, METHOD__TRAPEZIUM = 2 }
	The available methods for integration.
Public Member Functions
Constructors and destructors
	Pair6_12RDFIntegrator ()
	Default constructor.
	Pair6_12RDFIntegrator (const Pair6_12RDFIntegrator &integrator)
	Copy constructor.
	Pair6_12RDFIntegrator (double A, double B, double k1, double k2, const RadialDistributionFunction &rdf)
	Detailed constructor.
virtual	~Pair6_12RDFIntegrator ()
	Destructor.
Assignment
const Pair6_12RDFIntegrator &	operator= (const Pair6_12RDFIntegrator &integrator)
	Assignment operator.
virtual void	clear ()
	Clear method.
Accessors
void	setConstants (double A, double B, double k1, double k2)
	Set the constants for the integration, usually done by the calling energy processor.
void	getConstants (double &A, double &B, double &k1, double &k2)
	Get the constants from this processor.
double	integrateToInf (double from) const
	Integrate to Infinity from from using previously set constants.
double	integrateToInf (double from, double A, double B, double k1, double k2)
	Integrate from from to infinity using the specified constants.
double	integrate (double from, double to) const
	Integrate from from to to using previously assigned constants.
double	integrate (double from, double to, double A, double B, double k1, double k2)
	Integrate from from to to using the specified constants.
virtual double	operator() (double x) const
	Default operation, integrate from x to infinity using previously assigned constants.
Predicates
bool	operator== (const Pair6_12RDFIntegrator &integrator) const
	Equality operator.
Debugging and diagnostics
virtual void	dump (std::ostream &s=std::cout, Size depth=0) const
	Dumps the whole content of the object.
Public Attributes
Options	options
	The options of this Integrator (.
Protected Attributes
double	A_
double	B_
double	k1_
double	k2_

---

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.

---

Constructor & Destructor Documentation

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

---

Member Function Documentation

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

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

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

---

Member Data Documentation

Options BALL::Pair6_12RDFIntegrator::options

The options of this Integrator (.

See also:

Options)