BALL::PairExpRDFIntegrator Class Reference

#include <BALL/SOLVATION/pairExpRDFIntegrator.h>

Inheritance diagram for BALL::PairExpRDFIntegrator:
BALL::RDFIntegrator

List of all members.

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 PairExpRDFIntegratoroperator= (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 Attributes

Options options

Protected Attributes

double alpha_
double C1_
double C2_
double R_ij_o_
double k1_
double k2_

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.


Constructor & Destructor Documentation

BALL::PairExpRDFIntegrator::PairExpRDFIntegrator ( )

Default constructor

BALL::PairExpRDFIntegrator::PairExpRDFIntegrator ( const PairExpRDFIntegrator integrator)

Copy constructor.

Parameters:
integratorthe 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:
alphapotential constant
C1potential constant
C2potential constant
R_ij_opotential constant
k1geometric correction constant
k2geometric correction constant
rdfa 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:
san ostream, defaults to std::cout
depththe 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:
alphapotential constant (set by this function)
C1potential constant (set by this function)
C2potential constant (set by this function)
R_ij_opotential constant (set by this function)
k1geometric correction constant (set by this function)
k2geometric correction constant (set by this function)
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:
fromthe lower limit of integration
tothe upper limit
alphapotential constant
C1potential constant
C2potential constant
R_ij_opotential constant
k1geometric correction constant
k2geometric correction constant
Returns:
the value of the integration
double BALL::PairExpRDFIntegrator::integrate ( double  from,
double  to 
) const

Integrate from from to to using previously assigned constants.

Parameters:
fromthe lower limit
tothe upper limit
Returns:
the value of the integration
double BALL::PairExpRDFIntegrator::integrateToInf ( double  from) const

Integrate to Infinity from from using previously set constants

Parameters:
fromthe 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:
fromthe lower limit of the integration
alphapotential constant
C1potential constant
C2potential constant
R_ij_opotential constant
k1geometric correction constant
k2geometric 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:
xthe 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:
integratorthe 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:
integratoranother 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:
alphapotential constant
C1potential constant
C2potential constant
R_ij_opotential constant
k1geometric correction constant
k2geometric correction constant
double BALL::PairExpRDFIntegrator::unproject ( double  x) const [private]

Member Data Documentation