BALL  1.4.1
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Properties Friends Defines
Classes | Public Attributes | Protected Attributes | Private Member Functions
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.

Definition at line 37 of file pairExpRDFIntegrator.h.


Constructor & Destructor Documentation

Default constructor

Copy constructor.

Parameters:
integratorthe integrator to copy construct from

Detailed constructor

Parameters:
alphapotential constant
C1potential constant
C2potential constant
R_ij_opotential constant
k1geometric correction constant
k2geometric correction constant
rdfa radial distribution functin RadialDistributionFunction

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)

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::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

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
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
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

Member Data Documentation

Definition at line 233 of file pairExpRDFIntegrator.h.

Definition at line 237 of file pairExpRDFIntegrator.h.

Definition at line 241 of file pairExpRDFIntegrator.h.

Definition at line 249 of file pairExpRDFIntegrator.h.

Definition at line 253 of file pairExpRDFIntegrator.h.

Definition at line 215 of file pairExpRDFIntegrator.h.

Definition at line 245 of file pairExpRDFIntegrator.h.

 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Properties Friends Defines