PairExpRDFIntegrator Class Reference
[Solvation methods]

6-exp pair potential integrator. More...

#include <pairExpRDFIntegrator.h>

Inheritance diagram for PairExpRDFIntegrator:

List of all members.

Public Member Functions
Constructors and destructors
	PairExpRDFIntegrator () throw ()
	Default constructor.
	PairExpRDFIntegrator (const PairExpRDFIntegrator &integrator) throw ()
	Copy constructor.
	PairExpRDFIntegrator (double alpha, double C1, double C2, double R_ij_o, double k1, double k2, const RadialDistributionFunction &rdf) throw ()
	Detailed constructor.
virtual	~PairExpRDFIntegrator () throw ()
	Destructor.
Assignment
const PairExpRDFIntegrator &	operator= (const PairExpRDFIntegrator &integrator) throw ()
	Assignment operator.
virtual void	clear () throw ()
	Clear method.
Accessors
void	setConstants (double alpha, double C1, double C2, double R_ij_o, double k1, double k2) throw ()
	Set the potential and geometric correction constants of this instance of PairExpRDFIntegrator.
void	getConstants (double &alpha, double &C1, double &C2, double &R_ij_o, double &k1, double &k2) throw ()
	Get the potential and geometric correction constants of this instance of PairExpRDFIntegrator.
double	integrateToInf (double from) const throw ()
	Integrate to Infinity from from using previously set constants.
double	integrateToInf (double from, double alpha, double C1, double C2, double R_ij_o, 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 alpha, double C1, double C2, double R_ij_o, 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 PairExpRDFIntegrator &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
Protected Attributes
double	alpha_
double	C1_
double	C2_
double	R_ij_o_
double	k1_
double	k2_

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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.

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Constructor & Destructor Documentation

PairExpRDFIntegrator::PairExpRDFIntegrator (  const PairExpRDFIntegrator &  integrator  )  throw ()

Copy constructor. Parameters: integrator  the integrator to copy construct from

PairExpRDFIntegrator::PairExpRDFIntegrator (  double  alpha, double  C1, double  C2, double  R_ij_o, double  k1, double  k2, const RadialDistributionFunction &  rdf )  throw ()

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

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Member Function Documentation

virtual void PairExpRDFIntegrator::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 PairExpRDFIntegrator::getConstants (  double &  alpha, double &  C1, double &  C2, double &  R_ij_o, double &  k1, double &  k2 )  throw ()

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 PairExpRDFIntegrator::integrate (  double  from, double  to, double  alpha, double  C1, double  C2, double  R_ij_o, 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 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 PairExpRDFIntegrator::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 PairExpRDFIntegrator::integrateToInf (  double  from, double  alpha, double  C1, double  C2, double  R_ij_o, double  k1, double  k2 )  throw ()

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

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

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

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

void PairExpRDFIntegrator::setConstants (  double  alpha, double  C1, double  C2, double  R_ij_o, double  k1, double  k2 )  throw ()

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