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Commit 125ac1b3 authored by Federico Montesino Pouzols's avatar Federico Montesino Pouzols
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add fit test helper methods, re #13349

parent 01084d0d
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#ifndef FITTESTHELPERS_H_
#define FITTESTHELPERS_H_
#include "MantidAPI/AlgorithmManager.h"
namespace FitTestHelpers {
enum CurveBenchmarks { SingleB2BPeak, SmoothishGaussians };
// forward-declare all helper functions
static API::MatrixWorkspace_sptr generateCurveDataForFit(CurveBenchmarks ctype);
static std::string generateFunctionDescrForFit(CurveBenchmarks ctype);
static API::MatrixWorkspace_sptr generatePeaksCurveWorkspace();
static API::MatrixWorkspace_sptr generateSmoothCurveWorkspace();
static Mantid::API::IAlgorithm_sptr
runFitAlgorithm(MatrixWorkspace_sptr dataToFit, CurveBenchmarks ctype,
const std::string minimizer = "Levenberg-MarquardtMD") {
auto fit = AlgorithmManager::Instance().create("Fit");
fit->initialize();
fit->setProperty("Minimizer", minimizer);
auto funcDescr = generateFunctionDescrForFit(ctype);
fit->setProperty("Function", funcDescr);
fit->setProperty("InputWorkspace", dataToFit);
fit->setProperty("CreateOutput", true);
fit->execute();
return fit;
}
/// Produces a workspace with data ready to be Fit-ted with the type of function
/// passed
static API::MatrixWorkspace_sptr
generateCurveDataForFit(CurveBenchmarks ctype) {
if (SingleB2BPeak == ctype)
return generatePeaksCurveWorkspace();
else if (SmoothishGaussians == ctype)
return generateSmoothCurveWorkspace();
else
throw std::invalid_argument(
"Unknown curve type when trying to generate curve data: " + ctype);
}
/// Produces a string description of a function with parameters and values, as
/// you can edit in the Fit browser
static std::string generateFunctionDescrForFit(CurveBenchmarks ctype) {
if (SingleB2BPeak == ctype)
return "name=BackToBackExponential, X0=8500, S=800";
else if (SmoothishGaussians == ctype)
return "name=BSpline, Order=20, StartX=0, EndX=10";
else
throw std::invalid_argument("Unknown curve type when trying to generate a "
"function description string: " +
ctype);
}
// Equivalent python script. Create data with a peak and a bit of noise:
// pws = CreateSampleWorkspace(Function="User Defined",
// UserDefinedFunction="name=BackToBackExponential, I=15000, A=1, B=1.2,
// X0=10000, S=400", NumBanks=1, BankPixelWidth=1, Random=True)
static API::MatrixWorkspace_sptr generatePeaksCurveWorkspace() {
Mantid::API::IAlgorithm_sptr sampleAlg =
Mantid::API::AlgorithmManager::Instance().create("CreateSampleWorkspace");
sampleAlg->initialize();
sampleAlg->setChild(true);
sampleAlg->setProperty("Function", "User Defined");
sampleAlg->setProperty(
"UserDefinedFunction",
"name=BackToBackExponential, I=15000, A=1, B=1.2, X0=10000, S=400");
sampleAlg->setProperty("NumBanks", 1);
sampleAlg->setProperty("BankPixelWidth", 1);
sampleAlg->setProperty("XMin", 0.0);
sampleAlg->setProperty("XMax", 100.0);
sampleAlg->setProperty("BinWidth", 0.1);
sampleAlg->setProperty("Random", true);
sampleAlg->setPropertyValue("OutputWorkspace", "sample_peak_curve_ws");
sampleAlg->execute();
API::MatrixWorkspace_sptr ws = sampleAlg->getProperty("OutputWorkspace");
return ws;
}
// Equivalent python script. Create smooth-ish data curve:
// ws = CreateSampleWorkspace(Function="User Defined",
// UserDefinedFunction="name=LinearBackground, A0=0.4, A1=0.4; name=Gaussian,
// PeakCentre=1.3, Height=7, Sigma=1.7; name=Gaussian, PeakCentre=5,
// Height=10, Sigma=0.7; name=Gaussian, PeakCentre=8, Height=9, Sigma=1.8",
// NumBanks=1, BankPixelWidth=1, XMin=0, XMax=10, BinWidth=0.01, Random=True)
static API::MatrixWorkspace_sptr generateSmoothCurveWorkspace() {
Mantid::API::IAlgorithm_sptr sampleAlg =
Mantid::API::AlgorithmManager::Instance().create("CreateSampleWorkspace");
sampleAlg->initialize();
sampleAlg->setChild(true);
sampleAlg->setProperty("Function", "User Defined");
sampleAlg->setProperty(
"UserDefinedFunction",
"name=LinearBackground, A0=0.4, A1=0.4; name=Gaussian, PeakCentre=1.3, "
"Height=7, Sigma=1.7; name=Gaussian, PeakCentre=5, Height=10, "
"Sigma=0.7; name=Gaussian, PeakCentre=8, Height=9, Sigma=1.8");
sampleAlg->setProperty("NumBanks", 1);
sampleAlg->setProperty("BankPixelWidth", 1);
sampleAlg->setProperty("XMin", 0.0);
sampleAlg->setProperty("XMax", 10.0);
sampleAlg->setProperty("BinWidth", 0.01);
sampleAlg->setProperty("Random", true);
sampleAlg->setPropertyValue("OutputWorkspace", "sample_smooth_curve_ws");
sampleAlg->execute();
API::MatrixWorkspace_sptr ws = sampleAlg->getProperty("OutputWorkspace");
return ws;
}
}
#endif /* FITTESTHELPERS_H_ */
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