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More unit tests. Refs #5306.
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@wdzhou
wdzhou committed Aug 2, 2012
1 parent 3dee1b2 commit 581db90
Showing 1 changed file with 179 additions and 5 deletions.
184 changes: 179 additions & 5 deletions Code/Mantid/Framework/CurveFitting/test/LeBailFitTest.h
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Original file line number Diff line number Diff line change
Expand Up @@ -319,8 +319,10 @@ class LeBailFitTest : public CxxTest::TestSuite
/*
* Fit 2 (separate) peaks
*/
void test_fit2Peaks()
void Ptest_fit2Peaks()
{
std::string testplan("sigma");

// 1. Create input workspace
API::MatrixWorkspace_sptr dataws;
DataObjects::TableWorkspace_sptr parameterws;
Expand All @@ -330,7 +332,25 @@ class LeBailFitTest : public CxxTest::TestSuite
dataws = createInputDataWorkspace(1);
// b) Parameter
std::map<std::string, double> parammodifymap;
parammodifymap.insert(std::make_pair("Zero", 50.0));
if (testplan.compare("zero") == 0)
{
parammodifymap.insert(std::make_pair("Zero", 50.0));
}
else if (testplan.compare("alpha") == 0)
{
double alph0 = 4.026;
double newalph0 = alph0*0.05;
parammodifymap.insert(std::make_pair("Alph0", newalph0));
}
else if (testplan.compare("sigma") == 0)
{
double sig1 = 9.901;
double newsig1 = sig1*0.1;
double sig0 = 127.37;
double newsig0 = sig0*0.1;
parammodifymap.insert(std::make_pair("Sig0", newsig0));
parammodifymap.insert(std::make_pair("Sig1", newsig1));
}
parameterws = createPeakParameterWorkspace(parammodifymap);
// c) Reflection (111) and (110)
double h110 = 1.0;
Expand Down Expand Up @@ -403,7 +423,6 @@ class LeBailFitTest : public CxxTest::TestSuite
}

// 6. Check fit result

DataObjects::TableWorkspace_sptr paramws =
boost::dynamic_pointer_cast<DataObjects::TableWorkspace>
(AnalysisDataService::Instance().retrieve("PeakParameters"));
Expand All @@ -418,8 +437,23 @@ class LeBailFitTest : public CxxTest::TestSuite
std::map<std::string, char> paramfitstatus;
parseParameterTableWorkspace(paramws, paramvalues, paramfitstatus);

double zero = paramvalues["Zero"];
TS_ASSERT_DELTA(zero, 0.0, 0.5);
if (testplan.compare("zero") == 0)
{
double zero = paramvalues["Zero"];
TS_ASSERT_DELTA(zero, 0.0, 0.5);
}
else if (testplan.compare("alpha") == 0)
{
double alph0 = paramvalues["Alph0"];
TS_ASSERT_DELTA(alph0, 4.026, 1.00);
}
else if (testplan.compare("sigma") == 0)
{
double sig0 = paramvalues["Sig0"];
TS_ASSERT_DELTA(sig0, 17.37, 0.01);
double sig1 = paramvalues["Sig1"];
TS_ASSERT_DELTA(sig1, 9.901, 0.01);
}

return;
}
Expand All @@ -430,6 +464,146 @@ class LeBailFitTest : public CxxTest::TestSuite
*/
void test_fitTwiPeaks()
{
// 0. Test Plan
// std::string testplan("zero");
std::string testplan("alpha");
// std::string testplan("sigma");

// 1. Geneate data and Create input workspace
API::MatrixWorkspace_sptr dataws;
DataObjects::TableWorkspace_sptr parameterws;
DataObjects::TableWorkspace_sptr hklws;

// Reflections
int xp932[] = {9, 3, 2};
std::vector<int> p932(xp932, xp932+sizeof(xp932)/sizeof(int));
int xp852[] = {8, 5, 2};
std::vector<int> p852(xp852, xp852+sizeof(xp852)/sizeof(int));
std::vector<std::vector<int> > hkls;
hkls.push_back(p932);
hkls.push_back(p852);
std::vector<double> pkheights(2, 1.0);

// Data (option 2)
dataws = createInputDataWorkspace(2);

// b) Parameter
std::map<std::string, double> parammodifymap;
if (testplan.compare("zero") == 0)
{
/// Failed. As 50.0 means there are no peaks be in the calculation range
/// FIXME Why Intensity of 2nd peak is negative!
parammodifymap.insert(std::make_pair("Zero", 50.0));
}
else if (testplan.compare("alpha") == 0)
{
/// Significant change in peak shape with a different alph0
double alph0 = 4.026;
double newalph0 = alph0*0.05;
parammodifymap.insert(std::make_pair("Alph0", newalph0));
}
else if (testplan.compare("sigma") == 0)
{
/// Sig0 and Sig1 has very large range to output good result
double sig1 = 9.901;
double newsig1 = sig1*0.1;
double sig0 = 127.37;
double newsig0 = sig0*0.1;
parammodifymap.insert(std::make_pair("Sig0", newsig0));
parammodifymap.insert(std::make_pair("Sig1", newsig1));
}
parameterws = createPeakParameterWorkspace(parammodifymap);
hklws = createReflectionWorkspace(hkls, pkheights);

AnalysisDataService::Instance().addOrReplace("Data", dataws);
AnalysisDataService::Instance().addOrReplace("PeakParameters", parameterws);
AnalysisDataService::Instance().addOrReplace("Reflections", hklws);

// 2. Create LeBailFit and do the calculation
LeBailFit lbfit;
lbfit.initialize();

// 3. Set properties
lbfit.setPropertyValue("InputWorkspace", "Data");
lbfit.setPropertyValue("ParametersWorkspace", "PeakParameters");
lbfit.setPropertyValue("ReflectionsWorkspace", "Reflections");
lbfit.setProperty("WorkspaceIndex", 0);
lbfit.setProperty("Function", "LeBailFit");
lbfit.setProperty("OutputWorkspace", "FitResultWS");
lbfit.setProperty("PeaksWorkspace", "PeakInfoWS");
lbfit.setProperty("PeakRadius", 8);

lbfit.execute();

// 4. Get output
DataObjects::Workspace2D_sptr outws =
boost::dynamic_pointer_cast<DataObjects::Workspace2D>
(AnalysisDataService::Instance().retrieve("FitResultWS"));
TS_ASSERT(outws);
if (!outws)
{
return;
}

TS_ASSERT_EQUALS(outws->getNumberHistograms(), 4);
if (outws->getNumberHistograms() != 4)
{
return;
}

// 5. Write out result
// FIXME Disable this section later
for (size_t ifl = 0; ifl < 4; ifl ++)
{
std::stringstream ss;
ss << "unittest_result_file_" << ifl << ".dat";
std::string filename = ss.str();

std::ofstream ofile;
ofile.open(filename.c_str());

for (size_t i = 0; i < outws->readY(ifl).size(); ++i)
{
ofile << outws->readX(ifl)[i] << "\t\t" << outws->readY(ifl)[i] << std::endl;
}

ofile.close();
}

// 6. Check fit result
DataObjects::TableWorkspace_sptr paramws =
boost::dynamic_pointer_cast<DataObjects::TableWorkspace>
(AnalysisDataService::Instance().retrieve("PeakParameters"));
TS_ASSERT(paramws);
if (!paramws)
{
return;
}

TS_ASSERT_EQUALS(paramws->columnCount(), 3);
std::map<std::string, double> paramvalues;
std::map<std::string, char> paramfitstatus;
parseParameterTableWorkspace(paramws, paramvalues, paramfitstatus);

if (testplan.compare("zero") == 0)
{
double zero = paramvalues["Zero"];
TS_ASSERT_DELTA(zero, 0.0, 0.5);
}
else if (testplan.compare("alpha") == 0)
{
double alph0 = paramvalues["Alph0"];
TS_ASSERT_DELTA(alph0, 4.026, 1.00);
}
else if (testplan.compare("sigma") == 0)
{
double sig0 = paramvalues["Sig0"];
TS_ASSERT_DELTA(sig0, 17.37, 0.01);
double sig1 = paramvalues["Sig1"];
TS_ASSERT_DELTA(sig1, 9.901, 0.01);
}

return;
}

/*
Expand Down

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