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LeanElasticPeakTest.h
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LeanElasticPeakTest.h
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// Mantid Repository : https://github.com/mantidproject/mantid
//
// Copyright © 2018 ISIS Rutherford Appleton Laboratory UKRI,
// NScD Oak Ridge National Laboratory, European Spallation Source,
// Institut Laue - Langevin & CSNS, Institute of High Energy Physics, CAS
// SPDX - License - Identifier: GPL - 3.0 +
#pragma once
#include "MantidKernel/V3D.h"
#include <cxxtest/TestSuite.h>
#include "MantidDataObjects/LeanElasticPeak.h"
#include "MantidDataObjects/Peak.h"
#include "MantidFrameworkTestHelpers/ComponentCreationHelper.h"
using namespace Mantid::DataObjects;
using namespace Mantid::Geometry;
using namespace Mantid::Kernel;
class LeanElasticPeakTest : public CxxTest::TestSuite {
public:
// This pair of boilerplate methods prevent the suite being created statically
// This means the constructor isn't called when running other tests
static LeanElasticPeakTest *createSuite() { return new LeanElasticPeakTest(); }
static void destroySuite(LeanElasticPeakTest *suite) { delete suite; }
void test_default_constructor() {
LeanElasticPeak p;
TS_ASSERT_EQUALS(p.getH(), 0.0)
TS_ASSERT_EQUALS(p.getK(), 0.0)
TS_ASSERT_EQUALS(p.getL(), 0.0)
TS_ASSERT(std::isinf(p.getInitialEnergy()))
TS_ASSERT(std::isinf(p.getFinalEnergy()))
TS_ASSERT_EQUALS(p.getQSampleFrame(), V3D(0, 0, 0))
TS_ASSERT_EQUALS(p.getQLabFrame(), V3D())
TS_ASSERT_EQUALS(p.getSamplePos(), V3D(0, 0, 0))
TS_ASSERT_THROWS(p.getTOF(), const Exception::NotImplementedError &)
TS_ASSERT_EQUALS(p.getScattering(), 0.)
TS_ASSERT_EQUALS(p.getAzimuthal(), -M_PI)
TS_ASSERT_THROWS(p.getRow(), const Exception::NotImplementedError &)
TS_ASSERT_THROWS(p.getCol(), const Exception::NotImplementedError &)
TS_ASSERT_THROWS(p.getL1(), const Exception::NotImplementedError &)
TS_ASSERT_THROWS(p.getL2(), const Exception::NotImplementedError &)
}
void test_Qsample_constructor() {
LeanElasticPeak p(V3D(1, 2, 3));
TS_ASSERT_EQUALS(p.getQSampleFrame(), V3D(1, 2, 3))
TS_ASSERT_EQUALS(p.getQLabFrame(), V3D(1, 2, 3))
// This goniometer should just swap x and y of q
Mantid::Kernel::Matrix<double> gon(3, 3);
gon[0][1] = 1;
gon[1][0] = 1;
gon[2][2] = 1;
p.setGoniometerMatrix(gon);
TS_ASSERT_EQUALS(p.getQSampleFrame(), V3D(1, 2, 3))
TS_ASSERT_EQUALS(p.getQLabFrame(), V3D(2, 1, 3))
p.setWavelength(1.);
TS_ASSERT_DELTA(p.getInitialEnergy(), 81.8042024359, 1e-5)
TS_ASSERT_DELTA(p.getFinalEnergy(), 81.8042024359, 1e-5)
TS_ASSERT_DELTA(p.getWavelength(), 1., 1e-9)
}
void test_Qsample_gon_constructor() {
// This goniometer should just swap x and y of q
Mantid::Kernel::Matrix<double> gon(3, 3);
gon[0][1] = 1;
gon[1][0] = 1;
gon[2][2] = 1;
LeanElasticPeak p(V3D(1, 2, 3), gon);
TS_ASSERT_EQUALS(p.getQSampleFrame(), V3D(1, 2, 3))
TS_ASSERT_EQUALS(p.getQLabFrame(), V3D(2, 1, 3))
TS_ASSERT_DELTA(p.getWavelength(), M_PI * 6 / 7, 1e-9)
TS_ASSERT_DELTA(p.getDSpacing(), 1.679251908362714, 1e-9)
TS_ASSERT_DELTA(p.getScattering(), 1.860548028230944, 1e-9)
TS_ASSERT_DELTA(p.getAzimuthal(), -2.6779450449, 1e-9)
// calculate Q_lab from scattering and azimuthal to check values
const auto k = 2 * M_PI / p.getWavelength();
V3D qLab(-sin(p.getScattering()) * cos(p.getAzimuthal()), -sin(p.getScattering()) * sin(p.getAzimuthal()),
1 - cos(p.getScattering()));
qLab *= k;
TS_ASSERT_DELTA(qLab.X(), 2, 1e-9)
TS_ASSERT_DELTA(qLab.Y(), 1, 1e-9)
TS_ASSERT_DELTA(qLab.Z(), 3, 1e-9)
}
void test_Qsample_gon_constructor_refFrame() {
// This goniometer should just swap x and y of q
Mantid::Kernel::Matrix<double> gon(3, 3);
gon[0][1] = 1;
gon[1][0] = 1;
gon[2][2] = 1;
// different reference frame should cause different wavelength to be
// calculated
auto refFrame = std::make_shared<const ReferenceFrame>(Mantid::Geometry::Y /*up*/, Mantid::Geometry::X /*along*/,
Left, "0,0,0");
LeanElasticPeak p(V3D(1, 2, 3), gon, refFrame);
TS_ASSERT_EQUALS(p.getQSampleFrame(), V3D(1, 2, 3))
TS_ASSERT_EQUALS(p.getQLabFrame(), V3D(2, 1, 3))
TS_ASSERT_EQUALS(p.getReferenceFrame()->vecPointingAlongBeam(), V3D(1, 0, 0))
TS_ASSERT_EQUALS(p.getReferenceFrame()->pointingAlongBeam(), 0)
TS_ASSERT_DELTA(p.getWavelength(), M_PI * 4 / 7, 1e-9)
TS_ASSERT_DELTA(p.getDSpacing(), 1.679251908362714, 1e-9)
TS_ASSERT_DELTA(p.getScattering(), 1.1278852827212578, 1e-9)
// calculate Q_lab from scattering and azimuthal to check values
const auto k = 2 * M_PI / p.getWavelength();
V3D qLab(1 - cos(p.getScattering()), -sin(p.getScattering()) * sin(p.getAzimuthal()),
-sin(p.getScattering()) * cos(p.getAzimuthal()));
qLab *= k;
TS_ASSERT_DELTA(qLab.X(), 2, 1e-9)
TS_ASSERT_DELTA(qLab.Y(), 1, 1e-9)
TS_ASSERT_DELTA(qLab.Z(), 3, 1e-9)
}
void test_Qsample_gon_constructor_wavelength_fail() {
// Identity transform
Mantid::Kernel::Matrix<double> gon(3, 3, true);
LeanElasticPeak p(V3D(0, 1, 0), gon);
TS_ASSERT_EQUALS(p.getQSampleFrame(), V3D(0, 1, 0))
TS_ASSERT_EQUALS(p.getQLabFrame(), V3D(0, 1, 0))
TS_ASSERT_DELTA(p.getWavelength(), 0, 1e-9)
TS_ASSERT_DELTA(p.getDSpacing(), 2 * M_PI, 1e-9)
TS_ASSERT_DELTA(p.getScattering(), 0, 1e-9)
}
void test_Qsample_wavelength_constructor() {
LeanElasticPeak p(V3D(1, 2, 3), 1.);
TS_ASSERT_EQUALS(p.getQSampleFrame(), V3D(1, 2, 3))
TS_ASSERT_EQUALS(p.getQLabFrame(), V3D(1, 2, 3))
TS_ASSERT_DELTA(p.getInitialEnergy(), 81.8042024359, 1e-5)
TS_ASSERT_DELTA(p.getFinalEnergy(), 81.8042024359, 1e-5)
TS_ASSERT_DELTA(p.getWavelength(), 1., 1e-9)
TS_ASSERT_DELTA(p.getDSpacing(), 1.679251908362714, 1e-9)
TS_ASSERT_DELTA(p.getScattering(), 0.6046731932, 1e-9)
}
void test_copyConstructor() {
// This goniometer should just swap x and y of q
Mantid::Kernel::Matrix<double> gon(3, 3);
gon[0][1] = 1;
gon[1][0] = 1;
gon[2][2] = 1;
LeanElasticPeak p(V3D(1, 2, 3), gon);
// Default (not-explicit) copy constructor
LeanElasticPeak p2(p);
TS_ASSERT_EQUALS(p.getQSampleFrame(), p2.getQSampleFrame());
TS_ASSERT_EQUALS(p.getQLabFrame(), p2.getQLabFrame());
TS_ASSERT_EQUALS(p.getGoniometerMatrix(), p2.getGoniometerMatrix());
TS_ASSERT_EQUALS(p.getWavelength(), p2.getWavelength())
}
void test_ConstructorFromIPeakInterface() {
// This goniometer should just swap x and y of q
Mantid::Kernel::Matrix<double> gon(3, 3);
gon[0][1] = 1;
gon[1][0] = 1;
gon[2][2] = 1;
LeanElasticPeak p(V3D(1, 2, 3), gon);
const Mantid::Geometry::IPeak &ipeak = p;
LeanElasticPeak p2(ipeak);
TS_ASSERT_EQUALS(p.getQSampleFrame(), p2.getQSampleFrame());
TS_ASSERT_EQUALS(p.getQLabFrame(), p2.getQLabFrame());
TS_ASSERT_EQUALS(p.getGoniometerMatrix(), p2.getGoniometerMatrix());
TS_ASSERT_EQUALS(p.getWavelength(), p2.getWavelength())
}
void test_HKL() {
LeanElasticPeak p;
p.setHKL(1.0, 2.0, 3.0);
TS_ASSERT_EQUALS(p.getH(), 1.0);
TS_ASSERT_EQUALS(p.getK(), 2.0);
TS_ASSERT_EQUALS(p.getL(), 3.0);
p.setH(5);
p.setK(6);
p.setL(7);
TS_ASSERT_EQUALS(p.getH(), 5.0);
TS_ASSERT_EQUALS(p.getK(), 6.0);
TS_ASSERT_EQUALS(p.getL(), 7.0);
p.setHKL(V3D(1.0, 2.0, 3.0));
TS_ASSERT_EQUALS(p.getH(), 1.0);
TS_ASSERT_EQUALS(p.getK(), 2.0);
TS_ASSERT_EQUALS(p.getL(), 3.0);
TS_ASSERT_EQUALS(p.getHKL(), V3D(1.0, 2.0, 3.0));
}
void test_isIndexed() {
LeanElasticPeak p;
TS_ASSERT_EQUALS(false, p.isIndexed());
p.setHKL(1, 2, 3);
TS_ASSERT_EQUALS(true, p.isIndexed());
}
void test_get_intensity_over_sigma() {
const double intensity{100};
const double sigma{10};
LeanElasticPeak p;
p.setIntensity(intensity);
p.setSigmaIntensity(sigma);
TS_ASSERT_EQUALS(p.getIntensityOverSigma(), intensity / sigma);
}
void test_get_intensity_over_sigma_empty_sigma() {
const double intensity{10};
const double sigma{0};
LeanElasticPeak p;
p.setIntensity(intensity);
p.setSigmaIntensity(sigma);
const double expectedResult{0.0};
const double tolerance{1e-10};
TS_ASSERT_DELTA(p.getIntensityOverSigma(), expectedResult, tolerance);
}
void test_get_energy() {
LeanElasticPeak p;
p.setWavelength(1.);
TS_ASSERT_DELTA(p.getInitialEnergy(), 81.8042024359, 1e-7);
TS_ASSERT_DELTA(p.getFinalEnergy(), 81.8042024359, 1e-7);
TS_ASSERT_EQUALS(p.getEnergyTransfer(), 0.);
}
void test_Peak_to_LeanElasticPeak_through_IPeak() {
Instrument_sptr inst(ComponentCreationHelper::createTestInstrumentRectangular(5, 100));
// Peak 3 is phi,chi,omega of 90,0,0; giving this matrix:
Matrix<double> r(3, 3, false);
r[0][2] = 1;
r[1][1] = 1;
r[2][0] = -1;
Peak peak(inst, 19999, 2.0, V3D(1, 2, 3), r);
peak.setRunNumber(1234);
peak.setPeakNumber(42);
peak.setIntensity(900);
peak.setSigmaIntensity(30);
peak.setBinCount(90);
const IPeak &ipeak = peak;
LeanElasticPeak leanpeak(ipeak);
TS_ASSERT_EQUALS(leanpeak.getQSampleFrame(), peak.getQSampleFrame());
V3D qsample = leanpeak.getQSampleFrame();
TS_ASSERT_DELTA(qsample[0], -0.0759765444, 1e-7);
TS_ASSERT_DELTA(qsample[1], -0.4855935910, 1e-7);
TS_ASSERT_DELTA(qsample[2], -0.4855935910, 1e-7);
TS_ASSERT_EQUALS(leanpeak.getQLabFrame(), peak.getQLabFrame());
V3D qlab = leanpeak.getQLabFrame();
TS_ASSERT_DELTA(qlab[0], -0.4855935910, 1e-7);
TS_ASSERT_DELTA(qlab[1], -0.4855935910, 1e-7);
TS_ASSERT_DELTA(qlab[2], 0.0759765444, 1e-7);
TS_ASSERT_EQUALS(leanpeak.getHKL(), peak.getHKL());
TS_ASSERT_EQUALS(leanpeak.getH(), 1);
TS_ASSERT_EQUALS(leanpeak.getK(), 2);
TS_ASSERT_EQUALS(leanpeak.getL(), 3);
TS_ASSERT_EQUALS(leanpeak.getGoniometerMatrix(), peak.getGoniometerMatrix());
TS_ASSERT_EQUALS(leanpeak.getGoniometerMatrix(), r);
TS_ASSERT_DELTA(leanpeak.getInitialEnergy(), peak.getInitialEnergy(), 1e-7);
TS_ASSERT_DELTA(leanpeak.getInitialEnergy(), 20.4510506207, 1e-7);
TS_ASSERT_DELTA(leanpeak.getFinalEnergy(), peak.getFinalEnergy(), 1e-7);
TS_ASSERT_DELTA(leanpeak.getFinalEnergy(), 20.4510506207, 1e-7);
TS_ASSERT_DELTA(leanpeak.getWavelength(), peak.getWavelength(), 1e-7);
TS_ASSERT_DELTA(leanpeak.getWavelength(), 2.0, 1e-7);
TS_ASSERT_DELTA(leanpeak.getDSpacing(), peak.getDSpacing(), 1e-7);
TS_ASSERT_DELTA(leanpeak.getDSpacing(), 9.0938998166, 1e-7);
TS_ASSERT_DELTA(leanpeak.getScattering(), peak.getScattering(), 1e-7);
TS_ASSERT_DELTA(leanpeak.getScattering(), 0.2203733065, 1e-7);
TS_ASSERT_DELTA(leanpeak.getAzimuthal(), peak.getAzimuthal(), 1e-7);
TS_ASSERT_DELTA(leanpeak.getAzimuthal(), 0.7853981637, 1e-7);
TS_ASSERT_EQUALS(leanpeak.getRunNumber(), peak.getRunNumber());
TS_ASSERT_EQUALS(leanpeak.getRunNumber(), 1234);
TS_ASSERT_EQUALS(leanpeak.getPeakNumber(), peak.getPeakNumber());
TS_ASSERT_EQUALS(leanpeak.getPeakNumber(), 42);
TS_ASSERT_EQUALS(leanpeak.getIntensity(), peak.getIntensity());
TS_ASSERT_EQUALS(leanpeak.getIntensity(), 900);
TS_ASSERT_EQUALS(leanpeak.getSigmaIntensity(), peak.getSigmaIntensity());
TS_ASSERT_EQUALS(leanpeak.getSigmaIntensity(), 30);
TS_ASSERT_EQUALS(leanpeak.getIntensityOverSigma(), 30);
TS_ASSERT_EQUALS(leanpeak.getBinCount(), peak.getBinCount());
TS_ASSERT_EQUALS(leanpeak.getBinCount(), 90);
}
};