#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 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	alpha_

double	C1_

double	C2_

double	R_ij_o_

double	k1_

double	k2_

Protected Attributes inherited from BALL::RDFIntegrator
RadialDistributionFunction	rdf_

bool	valid_

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.

Definition at line 37 of file pairExpRDFIntegrator.h.

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
	)		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::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::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::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::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

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

private

Member Data Documentation

double BALL::PairExpRDFIntegrator::alpha_

protected

Definition at line 233 of file pairExpRDFIntegrator.h.

double BALL::PairExpRDFIntegrator::C1_

protected

Definition at line 237 of file pairExpRDFIntegrator.h.

double BALL::PairExpRDFIntegrator::C2_

protected

Definition at line 241 of file pairExpRDFIntegrator.h.

double BALL::PairExpRDFIntegrator::k1_

protected

Definition at line 249 of file pairExpRDFIntegrator.h.

double BALL::PairExpRDFIntegrator::k2_

protected

Definition at line 253 of file pairExpRDFIntegrator.h.

Options BALL::PairExpRDFIntegrator::options

Definition at line 215 of file pairExpRDFIntegrator.h.

double BALL::PairExpRDFIntegrator::R_ij_o_

protected

Definition at line 245 of file pairExpRDFIntegrator.h.

Classes

Public Member Functions

Public Attributes

Protected Attributes

Private Member Functions

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation