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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/CONCEPT/classTest.h>
///////////////////////////
// insert includes here
#include <BALL/SOLVATION/pair6_12RDFIntegrator.h>
///////////////////////////
START_TEST(Pair6_12RDFIntegrator)
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
using namespace BALL;
using namespace std;
/// insert tests for each member function here
///
Coefficients coef;
vector<Coefficients> coefs;
vector<Interval> intervals;
coef.push_back(0.0); coef.push_back(0.0);
coef.push_back(0.0); coef.push_back(0.0);
coefs.push_back(coef);
coef.clear();
coef.push_back(3.0); coef.push_back(1.0);
coef.push_back(0.0); coef.push_back(0.0);
coefs.push_back(coef);
coef.clear();
coef.push_back(0.0); coef.push_back(0.0);
coef.push_back(0.0); coef.push_back(3.0);
coefs.push_back(coef);
coef.clear();
coef.push_back(2.0); coef.push_back(0.0);
coef.push_back(0.0); coef.push_back(0.0);
coefs.push_back(coef);
coef.clear();
intervals.push_back(Interval(0.0, 1.0));
intervals.push_back(Interval(1.0, 2.0));
intervals.push_back(Interval(2.0, 3.0));
intervals.push_back(Interval(3.0, std::numeric_limits<double>::infinity()));
PiecewisePolynomial poly(4, intervals, coefs);
RadialDistributionFunction rdf(poly);
Pair6_12RDFIntegrator* pointer;
CHECK(Pair6_12RDFIntegrator::Pair6_12RDFIntegrator())
pointer = new Pair6_12RDFIntegrator();
TEST_NOT_EQUAL(pointer, 0)
RESULT
CHECK(Pair6_12RDFIntegrator::~Pair6_12RDFIntegrator())
delete pointer;
RESULT
CHECK(Pair6_12RDFIntegrator::Pair6_12RDFIntegrator(const Pair6_12RDFIntegrator& integrator))
double A = 47, B = 11, C = 0.8, D = 15;
Pair6_12RDFIntegrator int1;
int1.setConstants(A, B, C, D);
int1.setRDF(rdf);
Pair6_12RDFIntegrator int2(int1);
bool test = (int2.getRDF().getRepresentation().getIntervals() == intervals);
TEST_EQUAL(test, true);
test = (int2.getRDF().getRepresentation().getCoefficients() == coefs);
TEST_EQUAL(test, true);
double a, b, c, d;
int2.getConstants(a, b, c, d);
test = ((a == A) && (b == B) && (c == C) && (d == D));
TEST_EQUAL(test, true);
// ?????: Konstanten
// ?????: false, Spezialflle
RESULT
CHECK(Pair6_12RDFIntegrator::Pair6_12RDFIntegrator(double A, double B, double k1, k2, const RadialDistributionFunction& rdf))
double A = 47, B = 11, C = 0.8, D = 15;
Pair6_12RDFIntegrator integrator(A, B, C, D, rdf);
bool test = (integrator.getRDF().getRepresentation().getIntervals() == intervals);
TEST_EQUAL(test, true);
test = (integrator.getRDF().getRepresentation().getCoefficients() == coefs);
TEST_EQUAL(test, true);
double a, b, c, d;
integrator.getConstants(a, b, c, d);
test = ((a == A) && (b == B) && (c == C) && (d == D));
TEST_EQUAL(test, true);
RESULT
CHECK(Pair6_12RDFIntegrator::clear())
Pair6_12RDFIntegrator integrator(5.3, 22221.0, 0.0000000008, 1.0, rdf);
integrator.clear();
Pair6_12RDFIntegrator empty;
bool test = (integrator == empty);
TEST_EQUAL(test, true);
vector<Interval> nope;
test = (integrator.getRDF().getRepresentation().getIntervals() == nope);
TEST_EQUAL(test, true);
vector<Coefficients> naught;
test = (integrator.getRDF().getRepresentation().getCoefficients() == naught);
TEST_EQUAL(test, true);
double a, b, c, d;
integrator.getConstants(a, b, c, d);
test = ((a == 0.0) && (b == 0.0) && (c == 0.0) && (d == 0.0));
TEST_EQUAL(test, true);
// ?????: false, Spezialflle
RESULT
CHECK(Pair6_12RDFIntegrator::Pair6_12RDFIntegrator& operator =
(const Pair6_12RDFIntegrator& integrator))
Pair6_12RDFIntegrator int1;
int1.setRDF(RadialDistributionFunction(poly));
int1.setConstants(1.0, 2.0, 3.0, 4.0);
Pair6_12RDFIntegrator int2;
int2 = int1;
bool test = (int2.getRDF().getRepresentation().getIntervals() == intervals);
TEST_EQUAL(test, true);
test = (int2.getRDF().getRepresentation().getCoefficients() == coefs);
TEST_EQUAL(test, true);
double a, b, c, d;
int2.getConstants(a, b, c, d);
test = ((a == 1.0) && (b == 2.0) && (c == 3.0) && (d == 4.0));
TEST_EQUAL(test, true);
// ?????: false, Spezialflle
RESULT
CHECK(Pair6_12RDFIntegrator::setConstants(double A, double B, double k1, double k2))
Pair6_12RDFIntegrator int1;
double A = 333.33, B = 45.67, C = 0.0, D = 12345678e19;
int1.setConstants(A, B, C, D);
int1.setRDF(rdf);
Pair6_12RDFIntegrator int2(A, B, C, D, rdf);
bool test = (int1 == int2);
TEST_EQUAL(test, true)
RESULT
CHECK(Pair6_12RDFIntegrator::getConstants(double A, double B, double k1, double k2))
double A = 333.33, B = 45.67, C = 0.0, D = 12345678e19;
Pair6_12RDFIntegrator int1(A, B, C, D, rdf);
double a, b, c, d;
int1.getConstants(a, b, c, d);
bool test = ((a == A) && (b == B) && (c == C) && (d == D));
TEST_EQUAL(test, true);
RESULT
CHECK(Pair6_12RDFIntegrator::integrateToInf(double from) const )
Pair6_12RDFIntegrator integrator(1, 1, 0, 0, rdf);
double val;
PRECISION(0.01)
val = integrator.integrateToInf(3);
double rel_err = fabs((val - (-0.02468006797)) / (-0.02468006797));
TEST_REAL_EQUAL(rel_err, 0.01);
integrator = Pair6_12RDFIntegrator(3, 2, 0, 0, rdf);
val = integrator.integrateToInf(3);
rel_err = fabs((val - (-0.04934884587)) / (-0.04934884587));
TEST_REAL_EQUAL(rel_err, 0.01);
val = integrator.integrateToInf(2);
rel_err = fabs((val - (-0.074634517)) / -0.074634517);
TEST_REAL_EQUAL(rel_err, 0.01);
//?????
RESULT
CHECK(Pair6_12RDFIntegrator::integrateToInf(double from, double alpha, double C1, double C2, double R_ij_o, double k1, double k2))
Pair6_12RDFIntegrator integrator(1, 1, 0, 0, rdf);
//?????
RESULT
CHECK(Pair6_12RDFIntegrator::integrate(double from, double to) const )
// Zuerst der triviale Test (keine geometrische Korrektur)
double ana_val;
double num_val;
double rel_err;
PRECISION(0.01)
Pair6_12RDFIntegrator ana(1, 1, 0, 0, rdf);
ana.options.setInteger(Pair6_12RDFIntegrator::Option::METHOD,
Pair6_12RDFIntegrator::METHOD__ANALYTICAL);
Pair6_12RDFIntegrator num(1, 1, 0, 0, rdf);
num.options.setInteger(Pair6_12RDFIntegrator::Option::METHOD,
Pair6_12RDFIntegrator::METHOD__TRAPEZIUM);
ana_val = ana.integrate(0.1, 0.9);
TEST_REAL_EQUAL(ana_val, 0.0)
num_val = num.integrate(0.1, 0.9);
TEST_REAL_EQUAL(num_val, 0.0)
ana_val = ana.integrate(1.0, 1.5);
rel_err = fabs((ana_val - (-0.4103491733)) / -0.4103491733);
TEST_REAL_EQUAL(rel_err, 0.01);
num_val = num.integrate(1.0, 1.5);
rel_err = fabs((num_val - (-0.4103491733)) / -0.4103491733);
TEST_REAL_EQUAL(rel_err, 0.01);
TEST_REAL_EQUAL(fabs((ana_val - num_val)/ana_val), 0.01)
ana_val = ana.integrate(2.3, 2.7);
rel_err = fabs((ana_val - (-0.004029138)) / -0.004029138);
TEST_REAL_EQUAL(rel_err, 0.01);
num_val = num.integrate(2.3, 2.7);
rel_err = fabs((num_val - (-0.004029138)) / -0.004029138);
TEST_REAL_EQUAL(rel_err, 0.01);
TEST_REAL_EQUAL(fabs((ana_val - num_val)/ana_val), 0.01)
ana_val = ana.integrate(1.3, 2.3);
rel_err = fabs((ana_val - (-0.3558524516)) / -0.3558524516);
TEST_REAL_EQUAL(rel_err, 0.01);
num_val = num.integrate(1.3, 2.3);
rel_err = fabs((num_val - (-0.3558524516)) / -0.3558524516);
TEST_REAL_EQUAL(rel_err, 0.01);
TEST_REAL_EQUAL(fabs((ana_val - num_val)/ana_val), 0.01)
// now come the tests involving geometric correction
ana.setConstants(1.0, 1.0, 1.0, 1.0);
num.setConstants(1.0, 1.0, 1.0, 1.0);
// these limits correspond to 1.5 .. 1.7 as argument for the rdf.
ana_val = ana.integrate(0.7247448714, 0.9628738838);
rel_err = fabs((ana_val - 4.80942202) / 4.80942202);
TEST_REAL_EQUAL(rel_err, 0.01);
num_val = num.integrate(0.7247448714, 0.9628738838);
rel_err = fabs((num_val - 4.80942202) / 4.80942202);
TEST_REAL_EQUAL(rel_err, 0.01);
TEST_REAL_EQUAL(fabs((ana_val - num_val)/ana_val), 0.01)
// these limits correspond to 1.7 .. 1.9 as argument for the rdf.
ana_val = ana.integrate(0.9628738838, 1.191153453);
rel_err = fabs((ana_val - (-0.1653446139)) / -0.1653446139);
TEST_REAL_EQUAL(rel_err, 0.01);
num_val = num.integrate(0.9628738838, 1.191153453);
rel_err = fabs((num_val - (-0.1653446139)) / -0.1653446139);
TEST_REAL_EQUAL(rel_err, 0.01);
TEST_REAL_EQUAL(fabs((ana_val - num_val)/ana_val), 0.01)
// now the same with some k1
ana.setConstants(1.0, 1.0, 0.2, 1.0);
num.setConstants(1.0, 1.0, 0.2, 1.0);
ana_val = ana.integrate(1.022497216, 1.278404875);
rel_err = fabs((ana_val - (-0.2650117748)) / -0.2650117748);
TEST_REAL_EQUAL(rel_err, 0.01);
num_val = num.integrate(1.022497216, 1.278404875);
rel_err = fabs((num_val - (-0.2650117748)) / -0.2650117748);
TEST_REAL_EQUAL(rel_err, 0.01);
TEST_REAL_EQUAL(fabs((ana_val - num_val)/ana_val), 0.01)
ana_val = ana.integrate(1.278404875, 1.518641406);
rel_err = fabs((ana_val - (-0.2076186615)) / -0.2076186615);
TEST_REAL_EQUAL(rel_err, 0.01);
num_val = num.integrate(1.278404875, 1.518641406);
rel_err = fabs((num_val - (-0.2076186615)) / -0.2076186615);
TEST_REAL_EQUAL(rel_err, 0.01);
TEST_REAL_EQUAL(fabs((ana_val - num_val)/ana_val), 0.01)
// now the same with some k1 and k2
ana.setConstants(1.0, 1.0, 0.2, 2.0);
num.setConstants(1.0, 1.0, 0.2, 2.0);
ana_val = ana.integrate(0.4099019514, 0.8486832981);
rel_err = fabs((ana_val - 1179.861575) / 1179.861575);
TEST_REAL_EQUAL(rel_err, 0.01);
num_val = num.integrate(0.4099019514, 0.8486832981);
rel_err = fabs((num_val - 1179.861575) / 1179.861575);
TEST_REAL_EQUAL(rel_err, 0.01);
TEST_REAL_EQUAL(fabs((ana_val - num_val)/ana_val), 0.01)
ana_val = ana.integrate(0.8486832981, 1.172792206);
rel_err = fabs((ana_val - 0.4461636106) / 0.4461636106);
TEST_REAL_EQUAL(rel_err, 0.01);
num_val = num.integrate(0.8486832981, 1.172792206);
rel_err = fabs((num_val - 0.4461636106) / 0.4461636106);
TEST_REAL_EQUAL(rel_err, 0.01);
TEST_REAL_EQUAL(fabs((ana_val - num_val)/ana_val), 0.01)
RESULT
/*
CHECK(Pair6_12RDFIntegrator::integrate(double from, double to, double alpha, double C1, double C2, double R_ij_o, double k1, double k2))
// Zuerst der triviale Test (keine geometrische Korrektur)
Pair6_12RDFIntegrator integrator;
integrator.setRDF(rdf);
double val;
double rel_err;
PRECISION(0.01)
val = integrator.integrate(0.1, 0.9, 1.0, 1.0, 0.0, 0.0);
TEST_REAL_EQUAL(val, 0.0)
val = integrator.integrate(1.0, 1.5, 1.0, 1.0, 0.0, 0.0);
rel_err = fabs((val - (-0.023580702)) / 0.023580702);
TEST_REAL_EQUAL(rel_err, 0.01);
val = integrator.integrate(2.3, 2.7, 1.0, 1.0, 0.0, 0.0);
rel_err = fabs((val - 0.0837784) / 0.0837784);
TEST_REAL_EQUAL(rel_err, 0.01);
val = integrator.integrate(1.3, 2.3, 1.0, 1.0, 0.0, 0.0);
rel_err = fabs((val - 0.93246306) / 0.93246306);
TEST_REAL_EQUAL(rel_err, 0.03);
// now come the tests involving geometric correction (and therefore
// numerical integration)
// val = integrator.integrate(0.1, 1.0, 1.0, 1.0, 1.0, 1.0);
// TEST_REAL_EQUAL(val, 0.0)
// these limits correspond to 1.5 .. 1.7 as argument for the rdf.
val = integrator.integrate(0.72474, 0.96287, 1.0, 1.0, 1.0, 1.0);
rel_err = fabs((val - (-1.53602))/ -1.53602);
TEST_REAL_EQUAL(rel_err, 0.01);
// these limits correspond to 1.7 .. 1.9 as argument for the rdf.
val = integrator.integrate(0.96287, 1.19115, 1.0, 1.0, 1.0, 1.0);
rel_err = fabs((val - (-0.32462))/ -0.32462);
TEST_REAL_EQUAL(rel_err, 0.01);
// now the same with some k1
val = integrator.integrate(0.37038, 0.53470, 1.0, 1.0, 3.0, 1.0);
rel_err = fabs((val - (-15.50386))/ -15.50386);
TEST_REAL_EQUAL(rel_err, 0.01);
val = integrator.integrate(0.53470, 0.70454, 1.0, 1.0, 3.0, 1.0);
Log.info() << val;
rel_err = fabs((val - (-4.50856))/ -4.50856);
TEST_REAL_EQUAL(rel_err, 0.01);
// now the same with some k1 and k2
val = integrator.integrate(0.08113, 0.27200, 1.0, 1.0, 3.0, 2.0);
rel_err = fabs((val - (-2147.68792)) / -2147.68792);
TEST_REAL_EQUAL(rel_err, 0.01);
val = integrator.integrate(0.27200, 0.46469, 1.0, 1.0, 3.0, 2.0);
rel_err = fabs((val - (-49.80145)) / -49.80145);
TEST_REAL_EQUAL(rel_err, 0.01);
RESULT
CHECK(Pair6_12RDFIntegrator::double operator () (double x) const )
Pair6_12RDFIntegrator integrator(1, 1, 0, 0, rdf);
double val;
PRECISION(0.01)
val = integrator(3);
double rel_err = fabs((val - 1.66807) / 1.66807);
TEST_REAL_EQUAL(rel_err, 0.01);
integrator = Pair6_12RDFIntegrator(3, 1, 0, 0, rdf);
val = integrator(3);
rel_err = fabs((val - (-1.37452)) / (-1.37452));
TEST_REAL_EQUAL(rel_err, 0.01);
val = integrator(2);
rel_err = fabs((val - (-2.09822)) / -2.09822);
TEST_REAL_EQUAL(rel_err, 0.01);
//?????
RESULT
*/
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
END_TEST
|
