pairExpRDFIntegrator.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: pairExpRDFIntegrator.h,v 1.24 2005/12/23 17:02:00 amoll Exp $
//

#ifndef BALL_SOLVATION_PAIREXPRDFINTEGRATOR_H
#define BALL_SOLVATION_PAIREXPRDFINTEGRATOR_H

#ifndef BALL_COMMON_H
# include <BALL/common.h>
#endif

#ifndef BALL_STRUCTURE_RDFINTEGRATOR_H
# include <BALL/STRUCTURE/RDFIntegrator.h>
#endif

#ifndef BALL_MATHS_PIECEWISEFUNCTION_H
# include <BALL/STRUCTURE/piecewiseFunction.h>
#endif

#ifndef BALL_DATATYPE_OPTIONS_H
# include <BALL/DATATYPE/options.h>
#endif

namespace BALL
{
  class BALL_EXPORT PairExpRDFIntegrator
    : public RDFIntegrator
  {

    public:

    BALL_CREATE(PairExpRDFIntegrator)

    
    struct BALL_EXPORT Option
    {
      static const char* VERBOSITY;

      static const char* SAMPLES;
    };

    struct BALL_EXPORT Default
    {
      static const int VERBOSITY;
      static const int SAMPLES;
    };



    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();



    const PairExpRDFIntegrator& operator = 
      (const PairExpRDFIntegrator& integrator) ;

    virtual void clear();



    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;



    bool operator == (const PairExpRDFIntegrator& integrator) const;


    Options options;


    virtual void dump (std::ostream& s = std::cout, Size depth = 0) const;
    

    protected:

    /*_ potential constant 
    */
    double alpha_;

    /*_ potential constant 
    */
    double C1_;

    /*_ potential constant 
    */
    double C2_;

    /*_ potential constant 
    */
    double R_ij_o_;

    /*_ geometric correction 
    */
    double k1_;

    /*_ geometric correction 
    */
    double k2_;


    private:

    /*_ Integrate an interval numerically.
        @param interval the interval to be integrated
        @return the value of the integral
    */
    double numericallyIntegrateInterval(Interval interval) const;

    /*_ Project a number from the integration beam to the projection beam
        of an atom center for the rdf thingy. 
        @param x the value to be projected
        @return the projection of <b>  x </b>
    */
    double project(double x) const;

    /*_ Do the reverse of project(). 
        @param x the valut to be reversly projected
        @return the projection of <b>  x </b>
    */
    double unproject(double x) const;

  };
   
} // namespace BALL

#endif //  BALL_SOLVATION_PAIREXPRDFINTEGRATOR_H