Pair6_12RDFIntegrator Class Reference
[Solvation methods]

6-12 pair potential integrator. More...

#include <pair6_12RDFIntegrator.h>

Inheritance diagram for Pair6_12RDFIntegrator:

List of all members.

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 () throw ()
	Default constructor.
	Pair6_12RDFIntegrator (const Pair6_12RDFIntegrator &integrator) throw ()
	Copy constructor.
	Pair6_12RDFIntegrator (double A, double B, double k1, double k2, const RadialDistributionFunction &rdf) throw ()
	Detailed constructor.
virtual	~Pair6_12RDFIntegrator () throw ()
	Destructor.
Assignment
const Pair6_12RDFIntegrator &	operator= (const Pair6_12RDFIntegrator &integrator) throw ()
	Assignment operator.
virtual void	clear () throw ()
	Clear method.
Accessors
void	setConstants (double A, double B, double k1, double k2) throw ()
	Set the constants for the integration, usually done by the calling energy processor.
void	getConstants (double &A, double &B, double &k1, double &k2) throw ()
	Get the constants from this processor.
double	integrateToInf (double from) const throw ()
	Integrate to Infinity from from using previously set constants.
double	integrateToInf (double from, double A, double B, double k1, double k2) throw ()
	Integrate from from to infinity using the specified constants.
double	integrate (double from, double to) const throw ()
	Integrate from from to to using previously assigned constants.
double	integrate (double from, double to, double A, double B, double k1, double k2) throw ()
	Integrate from from to to using the specified constants.
virtual double	operator() (double x) const throw ()
	Default operation, integrate from x to infinity using previously assigned constants.
Predicates
bool	operator== (const Pair6_12RDFIntegrator &integrator) const throw ()
	Equality operator.
Debugging and diagnostics
virtual void	dump (std::ostream &s=std::cout, Size depth=0) const throw ()
	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_

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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.

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Constructor & Destructor Documentation

Pair6_12RDFIntegrator::Pair6_12RDFIntegrator (  const Pair6_12RDFIntegrator &  integrator  )  throw ()

Copy constructor. Parameters: integrator  the integrator we want to copy

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

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

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Member Function Documentation

virtual void Pair6_12RDFIntegrator::dump (  std::ostream &  s = std::cout, Size  depth = 0 )  const throw () [virtual]

Dumps the whole content of the object. Parameters: s  an ostream, defaults to std::cout depth  the indentation depth of the output

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

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

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 Pair6_12RDFIntegrator::integrate (  double  from, double  to )  const throw ()

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

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 Pair6_12RDFIntegrator::integrateToInf (  double  from  )  const throw ()

Integrate to Infinity from from using previously set constants. Parameters: from  the lower limit of integration Returns: the value of the integration

virtual double Pair6_12RDFIntegrator::operator() (  double  x  )  const throw () [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 RDFIntegrator.

const Pair6_12RDFIntegrator& Pair6_12RDFIntegrator::operator= (  const Pair6_12RDFIntegrator &  integrator  )  throw ()

Assignment operator. Parameters: integrator  the integrator to assign from Returns: a constant reference to this

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

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 Pair6_12RDFIntegrator::setConstants (  double  A, double  B, double  k1, double  k2 )  throw ()

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

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Member Data Documentation

Options Pair6_12RDFIntegrator::options

The options of this Integrator (. See also: Options)