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 121 virtual void clear();
137 void setConstants(
double alpha,
double C1,
double C2,
double R_ij_o,
138 double k1,
double k2);
149 void getConstants(
double& alpha,
double& C1,
double& C2,
double& R_ij_o,
150 double& k1,
double& k2) ;
156 double integrateToInf(
double from)
const;
168 double integrateToInf(
double from,
double alpha,
double C1,
double C2,
169 double R_ij_o,
double k1,
double k2);
176 double integrate(
double from,
double to)
const ;
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;
281 #endif // BALL_SOLVATION_PAIREXPRDFINTEGRATOR_H
static const char * SAMPLES
std::pair< double, double > Interval
static const int VERBOSITY
static const char * VERBOSITY
BALL_EXPORT bool operator==(const String &s1, const String &s2)
#define BALL_CREATE(name)