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7 #ifndef BALL_SOLVATION_PAIR6_12RDFINTEGRATOR_H
8 #define BALL_SOLVATION_PAIR6_12RDFINTEGRATOR_H
10 #ifndef BALL_STRUCTURE_RDFINTEGRATOR_H
14 #ifndef BALL_MATHS_PIECEWISEFUNCTION_H
18 #ifndef BALL_DATATYPE_OPTIONS_H
92 METHOD__ANALYTICAL = 1,
193 double integrate(
double from,
double to,
double A,
double B,
double k1,
201 virtual double operator () (
double x)
const;
230 virtual void dump (std::ostream& s = std::cout,
Size depth = 0)
const;
261 double analyticallyIntegrateInterval(
const Interval& interval,
268 double numericallyIntegrateInterval(
const Interval& interval)
const;
275 double project(
double x)
const;
281 double unproject(
double x)
const;
286 #endif // BALL_SOLVATION_PAIR6_12RDFINTEGRATOR_H
static const Size SAMPLES
double integrateToInf(double from, double A, double B, double k1, double k2)
static const Size VERBOSITY
double integrate(double from, double to) const
double integrateToInf(double from) const
Pair6_12RDFIntegrator(const Pair6_12RDFIntegrator &integrator)
std::pair< double, double > Interval
static const char * METHOD
virtual void dump(std::ostream &s=std::cout, Size depth=0) const
std::vector< double > Coefficients
BALL_EXPORT bool operator==(const String &s1, const String &s2)
virtual ~Pair6_12RDFIntegrator()
double integrate(double from, double to, double A, double B, double k1, double k2)
Pair6_12RDFIntegrator(double A, double B, double k1, double k2, const RadialDistributionFunction &rdf)
void setConstants(double A, double B, double k1, double k2)
#define BALL_CREATE(name)
void getConstants(double &A, double &B, double &k1, double &k2)
static const char * VERBOSITY
static const char * SAMPLES