BALL::Pair6_12RDFIntegrator

BALL::Pair6_12RDFIntegrator Class Reference
[Solvation methods]

#include <BALL/SOLVATION/pair6_12RDFIntegrator.h>

Inheritance diagram for BALL::Pair6_12RDFIntegrator:
BALL::RDFIntegrator

List of all members.


Classes

struct  Default
struct  Option

Public Types

enum  IntegrationMethod { METHOD__UNKNOWN = 0, METHOD__ANALYTICAL = 1, METHOD__TRAPEZIUM = 2 }

Public Member Functions

Constructors and destructors
 Pair6_12RDFIntegrator ()
 Pair6_12RDFIntegrator (const Pair6_12RDFIntegrator &integrator)
 Pair6_12RDFIntegrator (double A, double B, double k1, double k2, const RadialDistributionFunction &rdf)
virtual ~Pair6_12RDFIntegrator ()
Assignment
const Pair6_12RDFIntegrator & operator= (const Pair6_12RDFIntegrator &integrator)
virtual void clear ()
Accessors
void setConstants (double A, double B, double k1, double k2)
void getConstants (double &A, double &B, double &k1, double &k2)
double integrateToInf (double from) const
double integrateToInf (double from, double A, double B, double k1, double k2)
double integrate (double from, double to) const
double integrate (double from, double to, double A, double B, double k1, double k2)
virtual double operator() (double x) const
Predicates
bool operator== (const Pair6_12RDFIntegrator &integrator) const
Debugging and diagnostics
virtual void dump (std::ostream &s=std::cout, Size depth=0) const

Public Attributes

Options options

Protected Attributes

double A_
double B_
double k1_
double k2_

Private Member Functions

double analyticallyIntegrateInterval (const Interval &interval, const Coefficients &coeffs, float x0) const
double numericallyIntegrateInterval (const Interval &interval) const
double project (double x) const
double unproject (double x) const

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.

Member Enumeration Documentation

enum BALL::Pair6_12RDFIntegrator::IntegrationMethod

The available methods for integration

Enumerator:
METHOD__UNKNOWN 
METHOD__ANALYTICAL 
METHOD__TRAPEZIUM 

Constructor & Destructor Documentation

BALL::Pair6_12RDFIntegrator::Pair6_12RDFIntegrator (  ) 

Default constructor

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
virtual BALL::Pair6_12RDFIntegrator::~Pair6_12RDFIntegrator (  )  [virtual]

Destructor

Member Function Documentation

double BALL::Pair6_12RDFIntegrator::analyticallyIntegrateInterval ( const Interval &  interval,
const Coefficients &  coeffs,
float  x0 
) const [private]
virtual void BALL::Pair6_12RDFIntegrator::clear (  )  [virtual]

Clear method

Reimplemented from BALL::RDFIntegrator.

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
double BALL::Pair6_12RDFIntegrator::numericallyIntegrateInterval ( const Interval &  interval  )  const [private]
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
double BALL::Pair6_12RDFIntegrator::project ( double  x  )  const [private]
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
double BALL::Pair6_12RDFIntegrator::unproject ( double  x  )  const [private]

Member Data Documentation

double BALL::Pair6_12RDFIntegrator::A_ [protected]
double BALL::Pair6_12RDFIntegrator::B_ [protected]
double BALL::Pair6_12RDFIntegrator::k1_ [protected]
double BALL::Pair6_12RDFIntegrator::k2_ [protected]
Options BALL::Pair6_12RDFIntegrator::options

The options of this Integrator (

See also:
Options)