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Merge pull request #816 from mantidproject/11617_calculate_chi_square…
…d_over_dof Calculate chi squared over dof
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Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/CalculateChiSquared.h
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| #ifndef MANTID_CURVEFITTING_CALCULATECHISQUARED_H_ | ||
| #define MANTID_CURVEFITTING_CALCULATECHISQUARED_H_ | ||
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| #include "MantidKernel/System.h" | ||
| #include "MantidCurveFitting/IFittingAlgorithm.h" | ||
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| namespace Mantid { | ||
| namespace CurveFitting { | ||
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| /** | ||
| Calculate chi squared for a function and a data set in a workspace. | ||
| Copyright © 2015 ISIS Rutherford Appleton Laboratory, NScD Oak Ridge | ||
| National Laboratory & European Spallation Source | ||
| This file is part of Mantid. | ||
| Mantid is free software; you can redistribute it and/or modify | ||
| it under the terms of the GNU General Public License as published by | ||
| the Free Software Foundation; either version 3 of the License, or | ||
| (at your option) any later version. | ||
| Mantid is distributed in the hope that it will be useful, | ||
| but WITHOUT ANY WARRANTY; without even the implied warranty of | ||
| MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the | ||
| GNU General Public License for more details. | ||
| You should have received a copy of the GNU General Public License | ||
| along with this program. If not, see <http://www.gnu.org/licenses/>. | ||
| File change history is stored at: <https://github.com/mantidproject/mantid> | ||
| Code Documentation is available at: <http://doxygen.mantidproject.org> | ||
| */ | ||
| class DLLExport CalculateChiSquared : public IFittingAlgorithm { | ||
| public: | ||
| CalculateChiSquared(); | ||
| virtual ~CalculateChiSquared(); | ||
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| virtual const std::string name() const; | ||
| virtual int version() const; | ||
| virtual const std::string summary() const; | ||
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| private: | ||
| void initConcrete(); | ||
| void execConcrete(); | ||
| }; | ||
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| } // namespace CurveFitting | ||
| } // namespace Mantid | ||
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| #endif /* MANTID_CURVEFITTING_CALCULATECHISQUARED_H_ */ |
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Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/IFittingAlgorithm.h
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| #ifndef MANTID_CURVEFITTING_IFITTINGALGORITHM_H_ | ||
| #define MANTID_CURVEFITTING_IFITTINGALGORITHM_H_ | ||
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| #include "MantidKernel/System.h" | ||
| #include "MantidAPI/Algorithm.h" | ||
| #include "MantidAPI/IDomainCreator.h" | ||
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| namespace Mantid { | ||
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| namespace API { | ||
| class IFunction; | ||
| } | ||
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| namespace CurveFitting { | ||
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| /** | ||
| A base class for fitting algorithms. It declares two properties: | ||
| "Function" and "InputWorkspace". When these properties are set it | ||
| creates an appropriate domain creator. | ||
| The concrete classes must implement methods: | ||
| - name() | ||
| - version() | ||
| - summary() | ||
| - exec() | ||
| - initConcrete() to declare more properties | ||
| Copyright © 2015 ISIS Rutherford Appleton Laboratory, NScD Oak Ridge | ||
| National Laboratory & European Spallation Source | ||
| This file is part of Mantid. | ||
| Mantid is free software; you can redistribute it and/or modify | ||
| it under the terms of the GNU General Public License as published by | ||
| the Free Software Foundation; either version 3 of the License, or | ||
| (at your option) any later version. | ||
| Mantid is distributed in the hope that it will be useful, | ||
| but WITHOUT ANY WARRANTY; without even the implied warranty of | ||
| MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the | ||
| GNU General Public License for more details. | ||
| You should have received a copy of the GNU General Public License | ||
| along with this program. If not, see <http://www.gnu.org/licenses/>. | ||
| File change history is stored at: <https://github.com/mantidproject/mantid> | ||
| Code Documentation is available at: <http://doxygen.mantidproject.org> | ||
| */ | ||
| class DLLExport IFittingAlgorithm : public API::Algorithm { | ||
| public: | ||
| IFittingAlgorithm(); | ||
| virtual ~IFittingAlgorithm(); | ||
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| virtual const std::string category() const; | ||
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| private: | ||
| void init(); | ||
| void exec(); | ||
| /// Child classes declare their properties here. | ||
| virtual void initConcrete() = 0; | ||
| /// Child classes implement the algorithm logic here. | ||
| virtual void execConcrete() = 0; | ||
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| virtual void afterPropertySet(const std::string &propName); | ||
| void addWorkspace(const std::string &workspaceNameProperty, | ||
| bool addProperties = true); | ||
| /// Read domain type property and cache the value | ||
| void setDomainType(); | ||
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| protected: | ||
| void setFunction(); | ||
| void addWorkspaces(); | ||
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| /// Keep the domain type | ||
| API::IDomainCreator::DomainType m_domainType; | ||
| /// Pointer to the fitting function | ||
| boost::shared_ptr<API::IFunction> m_function; | ||
| /// Pointer to a domain creator | ||
| boost::shared_ptr<API::IDomainCreator> m_domainCreator; | ||
| std::vector<std::string> m_workspacePropertyNames; | ||
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| friend class API::IDomainCreator; | ||
| }; | ||
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| } // namespace CurveFitting | ||
| } // namespace Mantid | ||
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| #endif /* MANTID_CURVEFITTING_IFITTINGALGORITHM_H_ */ |
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Code/Mantid/Framework/CurveFitting/src/CalculateChiSquared.cpp
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| #include "MantidCurveFitting/CalculateChiSquared.h" | ||
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| namespace Mantid { | ||
| namespace CurveFitting { | ||
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| using namespace Mantid::Kernel; | ||
| using namespace Mantid::API; | ||
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| // Register the algorithm into the AlgorithmFactory | ||
| DECLARE_ALGORITHM(CalculateChiSquared) | ||
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| //---------------------------------------------------------------------------------------------- | ||
| /** Constructor | ||
| */ | ||
| CalculateChiSquared::CalculateChiSquared() {} | ||
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| //---------------------------------------------------------------------------------------------- | ||
| /** Destructor | ||
| */ | ||
| CalculateChiSquared::~CalculateChiSquared() {} | ||
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| //---------------------------------------------------------------------------------------------- | ||
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| /// Algorithms name for identification. @see Algorithm::name | ||
| const std::string CalculateChiSquared::name() const { | ||
| return "CalculateChiSquared"; | ||
| } | ||
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| /// Algorithm's version for identification. @see Algorithm::version | ||
| int CalculateChiSquared::version() const { return 1; } | ||
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| /// Algorithm's summary for use in the GUI and help. @see Algorithm::summary | ||
| const std::string CalculateChiSquared::summary() const { | ||
| return "Calculate chi squared for a function and a data set in a workspace."; | ||
| } | ||
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| //---------------------------------------------------------------------------------------------- | ||
| /// Initialize the algorithm's properties. | ||
| void CalculateChiSquared::initConcrete() { | ||
| declareProperty("ChiSquared", 0.0, "Output value of chi squared.", Direction::Output); | ||
| declareProperty("ChiSquaredDividedByDOF", 0.0, | ||
| "Output value of chi squared divided by the " | ||
| "number of degrees of freedom (NofData " | ||
| "- nOfParams).", Direction::Output); | ||
| declareProperty("ChiSquaredWeighted", 0.0, "Output value of weighted chi squared.", Direction::Output); | ||
| declareProperty("ChiSquaredWeightedDividedByDOF", 0.0, | ||
| "Output value of weighted chi squared divided by the " | ||
| "number of degrees of freedom (NofData " | ||
| "- nOfParams).", Direction::Output); | ||
| } | ||
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| //---------------------------------------------------------------------------------------------- | ||
| /// Execute the algorithm. | ||
| void CalculateChiSquared::execConcrete() { | ||
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| // Function may need some preparation. | ||
| m_function->setUpForFit(); | ||
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| API::FunctionDomain_sptr domain; | ||
| API::FunctionValues_sptr values; | ||
| m_domainCreator->createDomain(domain, values); | ||
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| // Do something with the function which may depend on workspace. | ||
| m_domainCreator->initFunction(m_function); | ||
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| // Calculate function values. | ||
| m_function->function(*domain, *values); | ||
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| // Get the number of free fitting parameters | ||
| size_t nParams = 0; | ||
| for (size_t i = 0; i < m_function->nParams(); ++i) { | ||
| if (!m_function->isFixed(i)) | ||
| nParams += 1; | ||
| } | ||
| double dof = - static_cast<double>(nParams); | ||
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| // Calculate the chi squared. | ||
| double chiSquared = 0.0; | ||
| double chiSquaredWeighted = 0.0; | ||
| for(size_t i = 0; i < values->size(); ++i) { | ||
| auto weight = values->getFitWeight(i); | ||
| if (weight > 0.0) { | ||
| double tmp = values->getFitData(i) - values->getCalculated(i); | ||
| chiSquared += tmp * tmp; | ||
| tmp *= weight; | ||
| chiSquaredWeighted += tmp * tmp; | ||
| dof += 1.0; | ||
| } | ||
| } | ||
| g_log.notice() << "Chi squared " << chiSquared << std::endl; | ||
| g_log.notice() << "Chi squared weighted " << chiSquaredWeighted << std::endl; | ||
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| // Store the result. | ||
| setProperty("ChiSquared", chiSquared); | ||
| setProperty("chiSquaredWeighted", chiSquaredWeighted); | ||
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| // Divide by the DOF | ||
| g_log.debug() << "DOF " << dof << std::endl; | ||
| if (dof <= 0.0) { | ||
| dof = 1.0; | ||
| g_log.warning() << "DOF has a non-positive value, changing to 1.0." | ||
| << std::endl; | ||
| } | ||
| chiSquared /= dof; | ||
| chiSquaredWeighted /= dof; | ||
| g_log.notice() << "Chi squared / DOF " << chiSquared << std::endl; | ||
| g_log.notice() << "Chi squared weighed / DOF " << chiSquaredWeighted << std::endl; | ||
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| // Store the result. | ||
| setProperty("ChiSquaredDividedByDOF", chiSquared); | ||
| setProperty("ChiSquaredWeightedDividedByDOF", chiSquaredWeighted); | ||
| } | ||
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| } // namespace CurveFitting | ||
| } // namespace Mantid |
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