7#ifndef BALL_SOLVATION_PAIREXPRDFINTEGRATOR_H
8#define BALL_SOLVATION_PAIREXPRDFINTEGRATOR_H
14#ifndef BALL_STRUCTURE_RDFINTEGRATOR_H
18#ifndef BALL_MATHS_PIECEWISEFUNCTION_H
19# include <BALL/STRUCTURE/piecewiseFunction.h>
22#ifndef BALL_DATATYPE_OPTIONS_H
138 double k1,
double k2);
149 void getConstants(
double& alpha,
double& C1,
double& C2,
double& R_ij_o,
150 double& k1,
double& k2) ;
169 double R_ij_o,
double k1,
double k2);
189 double integrate(
double from,
double to,
double alpha,
double C1,
190 double C2,
double R_ij_o,
double k1,
double k2) ;
197 virtual double operator () (
double x)
const;
225 virtual void dump (std::ostream& s = std::cout,
Size depth = 0)
const;
262 double numericallyIntegrateInterval(
Interval interval)
const;
269 double project(
double x)
const;
275 double unproject(
double x)
const;
#define BALL_CREATE(name)
std::pair< double, double > Interval
BALL_EXPORT bool operator==(const String &s1, const String &s2)
PairExpRDFIntegrator(const PairExpRDFIntegrator &integrator)
PairExpRDFIntegrator(double alpha, double C1, double C2, double R_ij_o, double k1, double k2, const RadialDistributionFunction &rdf)
double integrateToInf(double from, double alpha, double C1, double C2, double R_ij_o, double k1, double k2)
double integrateToInf(double from) const
virtual void dump(std::ostream &s=std::cout, Size depth=0) const
void getConstants(double &alpha, double &C1, double &C2, double &R_ij_o, double &k1, double &k2)
double integrate(double from, double to) const
virtual ~PairExpRDFIntegrator()
void setConstants(double alpha, double C1, double C2, double R_ij_o, double k1, double k2)
double integrate(double from, double to, double alpha, double C1, double C2, double R_ij_o, double k1, double k2)
static const char * VERBOSITY
static const char * SAMPLES
static const int VERBOSITY