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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/CONCEPT/classTest.h>
///////////////////////////
// insert includes here
#include <BALL/SOLVATION/pairExpRDFIntegrator.h>
///////////////////////////
START_TEST(PairExpRDFIntegrator)
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
using namespace std;
using namespace BALL;
/// insert tests for each member function here
///
// tests for class PairExpRDFIntegrator::
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);
double alpha = 1;
double C1 = 1;
double C2 = 1;
double R_ij_o = 1;
double k1 = 0;
double k2 = 0;
PairExpRDFIntegrator* pointer;
CHECK(PairExpRDFIntegrator::PairExpRDFIntegrator())
pointer = new PairExpRDFIntegrator();
TEST_NOT_EQUAL(pointer, 0)
RESULT
CHECK(PairExpRDFIntegrator::~PairExpRDFIntegrator())
delete pointer;
RESULT
CHECK(PairExpRDFIntegrator::PairExpRDFIntegrator(const PairExpRDFIntegrator& integrator))
PairExpRDFIntegrator int1;
int1.setRDF(RadialDistributionFunction(poly));
int1.setConstants(alpha, C1, C2, R_ij_o, k1, k2);
PairExpRDFIntegrator int2(int1);
bool test = (int2.getRDF().getRepresentation().getIntervals() == intervals);
TEST_EQUAL(test, true);
test = (int2.getRDF().getRepresentation().getCoefficients() == coefs);
TEST_EQUAL(test, true);
// ?????: Konstanten
// ?????: false, Spezialflle
RESULT
CHECK(PairExpRDFIntegrator::PairExpRDFIntegrator(double alpha, double C1, double C2, double R_ij_o, double k1, double k2, const RadialDistributionFunction& rdf))
PairExpRDFIntegrator integrator(alpha, C1, C2, R_ij_o, k1, k2, rdf);
bool test = (integrator.getRDF().getRepresentation().getIntervals() == intervals);
TEST_EQUAL(test, true);
test = (integrator.getRDF().getRepresentation().getCoefficients() == coefs);
TEST_EQUAL(test, true);
// ?????: Konstanten
// ?????: false, Spezialflle
RESULT
CHECK(PairExpRDFIntegrator::clear())
PairExpRDFIntegrator integrator(alpha, C1, C2, R_ij_o, k1, k2, rdf);
integrator.clear();
vector<Interval> nope;
bool test = (integrator.getRDF().getRepresentation().getIntervals() == nope);
TEST_EQUAL(test, true);
vector<Coefficients> naught;
test = (integrator.getRDF().getRepresentation().getCoefficients() == naught);
TEST_EQUAL(test, true);
// ?????: Konstanten
// ?????: false, Spezialflle
RESULT
CHECK(PairExpRDFIntegrator::PairExpRDFIntegrator& operator =
(const PairExpRDFIntegrator& integrator))
PairExpRDFIntegrator int1;
int1.setRDF(RadialDistributionFunction(poly));
int1.setConstants(alpha, C1, C2, R_ij_o, k1, k2);
PairExpRDFIntegrator int2;
int2 = int1;
bool test = (int2.getRDF().getRepresentation().getIntervals() == intervals);
TEST_EQUAL(test, true);
test = (int2.getRDF().getRepresentation().getCoefficients() == coefs);
TEST_EQUAL(test, true);
// ?????: Konstanten
// ?????: false, Spezialflle
RESULT
CHECK(PairExpRDFIntegrator::setConstants(double alpha, double C1, double C2, double R_ij_o, double k1, double k2))
//?????
RESULT
CHECK(PairExpRDFIntegrator::integrateToInf(double from) const )
PairExpRDFIntegrator integrator(1, 1, 1, 1, 0, 0, rdf);
double val;
PRECISION(0.01)
val = integrator.integrateToInf(3);
double rel_err = fabs((val - 1.66807) / 1.66807);
TEST_REAL_EQUAL(rel_err, 0.01);
integrator = PairExpRDFIntegrator(3, 1, 1, 2, 0, 0, rdf);
val = integrator.integrateToInf(3);
rel_err = fabs((val - (-1.37452)) / (-1.37452));
TEST_REAL_EQUAL(rel_err, 0.01);
val = integrator.integrateToInf(2);
rel_err = fabs((val - (-2.09822)) / -2.09822);
TEST_REAL_EQUAL(rel_err, 0.01);
//?????
RESULT
CHECK(PairExpRDFIntegrator::integrateToInf(double from, double alpha, double C1, double C2, double R_ij_o, double k1, double k2))
PairExpRDFIntegrator integrator(1, 1, 1, 1, 0, 0, rdf);
//?????
RESULT
CHECK(PairExpRDFIntegrator::integrate(double from, double to) const )
// Zuerst der triviale Test (keine geometrische Korrektur)
PairExpRDFIntegrator integrator(1, 1, 1, 1, 0, 0, rdf);
double val;
double rel_err;
PRECISION(0.01)
val = integrator.integrate(0.1, 0.9, 1.0, 1.0, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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(PairExpRDFIntegrator::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)
PairExpRDFIntegrator integrator;
integrator.setRDF(rdf);
double val;
double rel_err;
PRECISION(0.01)
val = integrator.integrate(0.1, 0.9, 1.0, 1.0, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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(PairExpRDFIntegrator::double operator () (double x) const )
PairExpRDFIntegrator integrator(1, 1, 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 = PairExpRDFIntegrator(3, 1, 1, 2, 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
|
