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refs #9194. Complete set of functional tests.
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Clearly more testing is always possible, but the functional tests present
here, as well as those on the worker ConnectedComponentLabelingTest suite
provide a decent and useful saftey-net for my upcoming refactoring and
performance improvement work.
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@OwenArnold
OwenArnold committed Mar 28, 2014
1 parent d3049f0 commit bfc39ce
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Showing 2 changed files with 112 additions and 9 deletions.
5 changes: 4 additions & 1 deletion Code/Mantid/Framework/Crystal/src/IntegratePeaksUsingClusters.cpp
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Expand Up @@ -179,7 +179,10 @@ namespace Mantid
}

const SpecialCoordinateSystem mdCoordinates = mdWS->getSpecialCoordinateSystem();
// TODO. check special coordinates have been set. If unknown throw.
if(mdCoordinates == None)
{
throw std::invalid_argument("The coordinate system of the input MDWorkspace cannot be established. Run SetSpecialCoordinates on InputWorkspace.");
}

const double threshold = getProperty("Threshold");
const double radiusEstimate = getProperty("RadiusEstimate");
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116 changes: 108 additions & 8 deletions Code/Mantid/Framework/Crystal/test/IntegratePeaksUsingClustersTest.h
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Expand Up @@ -50,9 +50,9 @@ namespace
}

// Make a fake peaks workspace and corresponding mdhistoworkspace and return both
MDHistoPeaksWSTuple make_peak_and_md_ws(const std::vector<V3D>& hklValues,
const double& min, const double& max, const double& peakRadius=1,
const size_t nEventsInPeak=1000, const size_t& nBins=100)
MDHistoPeaksWSTuple make_peak_and_md_ws(const std::vector<V3D>& hklValuesVec,
const double& min, const double& max, const std::vector<double>& peakRadiusVec,
const std::vector<size_t>& nEventsInPeakVec, const size_t& nBins=100)
{
Instrument_sptr inst = ComponentCreationHelper::createTestInstrumentRectangular(1, 100, 0.05);

Expand Down Expand Up @@ -89,18 +89,18 @@ namespace
coordsAlg->setProperty("SpecialCoordinates", "HKL");
coordsAlg->execute();

for(size_t i = 0; i<hklValues.size(); ++i)
for(size_t i = 0; i<hklValuesVec.size(); ++i)
{
Peak peak(inst, 15050, 1.0);

const double h = hklValues[i][0];
const double k = hklValues[i][1];
const double l = hklValues[i][2];
const double& h = hklValuesVec[i][0];
const double& k = hklValuesVec[i][1];
const double& l = hklValuesVec[i][2];

peak.setHKL(h, k, l);
peakWS->addPeak(peak);

add_fake_md_peak(mdws, nEventsInPeak, h, k, l, peakRadius);
add_fake_md_peak(mdws, nEventsInPeakVec[i], h, k, l, peakRadiusVec[i]);
}

auto binMDAlg = AlgorithmManager::Instance().create("BinMD");
Expand All @@ -123,6 +123,16 @@ namespace
return MDHistoPeaksWSTuple(outMDWS, peakWS);
}

// Make a fake peaks workspace and corresponding mdhistoworkspace and return both
MDHistoPeaksWSTuple make_peak_and_md_ws(const std::vector<V3D>& hklValues,
const double& min, const double& max, const double& peakRadius=1,
const size_t nEventsInPeak=1000, const size_t& nBins=100)
{
std::vector<size_t> nEventsInPeakVec(hklValues.size(), nEventsInPeak);
std::vector<double> peakRadiusVec(hklValues.size(), peakRadius);
return make_peak_and_md_ws(hklValues, min, max, peakRadiusVec, nEventsInPeakVec, nBins);
}

// Execute the clustering integration algorithm
MDHistoPeaksWSTuple execute_integration(const MDHistoPeaksWSTuple& inputWorkspaces, const double& peakRadius, const double& threshold)
{
Expand All @@ -147,6 +157,9 @@ namespace
}
}

//=====================================================================================
// Functional Tests
//=====================================================================================
class IntegratePeaksUsingClustersTest : public CxxTest::TestSuite
{

Expand Down Expand Up @@ -194,6 +207,48 @@ class IntegratePeaksUsingClustersTest : public CxxTest::TestSuite
TSM_ASSERT_THROWS("InputWorkspace required", alg.execute(), std::runtime_error&);
}

void test_throw_if_special_coordinates_unknown()
{
auto peaksws = WorkspaceCreationHelper::createPeaksWorkspace();
IMDHistoWorkspace_sptr mdws = MDEventsTestHelper::makeFakeMDHistoWorkspace(1,1);

IntegratePeaksUsingClusters alg;
alg.setRethrows(true);
alg.initialize();
alg.setProperty("InputWorkspace", mdws);
alg.setProperty("PeaksWorkspace", peaksws);
alg.setPropertyValue("OutputWorkspaceMD", "out_md");
alg.setPropertyValue("OutputWorkspace", "out_peaks");
TSM_ASSERT_THROWS("Unknown special coordinates", alg.execute(), std::invalid_argument&);
}

void test_threshold_too_high_gives_no_peaks()
{
// ------- Make the fake input
std::vector<V3D> hklValues;
// Add a single peak.
hklValues.push_back(V3D(2,2,2));
const double peakRadius = 1;
const double threshold = 10000; // Threshold will filter out everything given the nEventsInPeak restriction.
const size_t nEventsInPeak = 10000;
MDHistoPeaksWSTuple inputWorkspaces = make_peak_and_md_ws(hklValues, -10, 10, peakRadius, nEventsInPeak);
//-------- Execute the integratioin
MDHistoPeaksWSTuple integratedWorkspaces = execute_integration(inputWorkspaces, peakRadius, threshold);
// ------- Get the integrated results
IMDHistoWorkspace_sptr outClustersWS = integratedWorkspaces.get<0>();
IPeaksWorkspace_sptr outPeaksWS = integratedWorkspaces.get<1>();

std::set<Mantid::signal_t> labelIds;
for(size_t i = 0; i < outClustersWS->getNPoints(); ++i)
{
labelIds.insert(outClustersWS->getSignalAt(i));
}
TSM_ASSERT_EQUALS("Should only have one type of label", 1, labelIds.size());
TSM_ASSERT("Should have 'empy' label", does_contain(labelIds, 0));

TSM_ASSERT_EQUALS("Integrated intensity should be zero since no integration has occured", 0, outPeaksWS->getPeak(0).getIntensity());
TSM_ASSERT_EQUALS("Integrated intensity should be zero since no integration has occured", 0, outPeaksWS->getPeak(0).getSigmaIntensity());
}

void test_integrate_single_peak()
{
Expand Down Expand Up @@ -271,6 +326,51 @@ class IntegratePeaksUsingClustersTest : public CxxTest::TestSuite
TSM_ASSERT_EQUALS("Peaks are identical, so integrated error values should be identical", outPeaksWS->getPeak(0).getSigmaIntensity(), outPeaksWS->getPeak(1).getSigmaIntensity());
}

void test_integrate_two_peaks_of_different_magnitude()
{
// ------- Make the fake input
std::vector<V3D> hklValues;
// Add several peaks. These are NOT overlapping.
hklValues.push_back(V3D(1,1,1));
hklValues.push_back(V3D(6,6,6));
const double peakRadius = 1;
const double threshold = 100;
std::vector<size_t> nEventsInPeakVec;
nEventsInPeakVec.push_back(10000);
nEventsInPeakVec.push_back(20000); // Second peak has DOUBLE the intensity of the firse one.

MDHistoPeaksWSTuple inputWorkspaces = make_peak_and_md_ws(hklValues, -10, 10, std::vector<double>(hklValues.size(), peakRadius), nEventsInPeakVec);
//-------- Execute the integratioin
MDHistoPeaksWSTuple integratedWorkspaces = execute_integration(inputWorkspaces, peakRadius, threshold);
// ------- Get the integrated results
IMDHistoWorkspace_sptr outClustersWS = integratedWorkspaces.get<0>();
IPeaksWorkspace_sptr outPeaksWS = integratedWorkspaces.get<1>();

// ------- Check the results.
// Basic checks
auto mdWS = inputWorkspaces.get<0>();
auto peaksWS = inputWorkspaces.get<1>();
TS_ASSERT_EQUALS(outPeaksWS->getNumberPeaks(), peaksWS->getNumberPeaks());
TS_ASSERT_EQUALS(mdWS->getNPoints(), outClustersWS->getNPoints());
// Check clusters by extracting unique label ids.
std::set<Mantid::signal_t> labelIds;
for(size_t i = 0; i < outClustersWS->getNPoints(); ++i)
{
labelIds.insert(outClustersWS->getSignalAt(i));
}
TSM_ASSERT_EQUALS("N peaks present, so should only have n+1 unique label ids", 3, labelIds.size());

TSM_ASSERT("Should have 'empy' label", does_contain(labelIds, 0));
TSM_ASSERT("Should have non-empy label", does_contain(labelIds, 1));
TSM_ASSERT("Should have non-empy label", does_contain(labelIds, 2));

// Two peaks are identical, so integrated values should be the same.
TSM_ASSERT("Integrated intensity should be greater than zero", outPeaksWS->getPeak(0).getIntensity() > 0);
TSM_ASSERT("Integrated error should be greater than zero", outPeaksWS->getPeak(0).getSigmaIntensity() > 0);
TSM_ASSERT_EQUALS("Second peak is twice as 'bright'", outPeaksWS->getPeak(0).getIntensity() * 2, outPeaksWS->getPeak(1).getIntensity());
TSM_ASSERT_EQUALS("Second peak is twice as 'bright'", outPeaksWS->getPeak(0).getSigmaIntensity() * 2, outPeaksWS->getPeak(1).getSigmaIntensity());
}




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