TableWorkspaceDomainCreator.h

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// Mantid Repository : https://github.com/mantidproject/mantid
//
// Copyright © 2019 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
 
//----------------------------------------------------------------------
// Includes
//----------------------------------------------------------------------
#include "MantidAPI/IDomainCreator.h"
#include "MantidCurveFitting/DllConfig.h"
#include "MantidDataObjects/TableWorkspace.h"
#include "MantidKernel/cow_ptr.h"
 
#include <list>
#include <memory>
#include <utility>
 
namespace Mantid {
namespace API {
class FunctionDomain;
class FunctionDomain1D;
class FunctionValues;
class TableWorkspace;
} // namespace API
 
namespace CurveFitting {
 
class MANTID_CURVEFITTING_DLL TableWorkspaceDomainCreator : public API::IDomainCreator {
public:
  // Constructor
  TableWorkspaceDomainCreator(Kernel::IPropertyManager *fit, const std::string &workspacePropertyName,
                              DomainType domainType = Simple);
  TableWorkspaceDomainCreator(DomainType domainType = Simple);
 
  // Declare properties that specify the dataset within the workspace to fit to.
  void declareDatasetProperties(const std::string &suffix = "", bool addProp = true) override;
 
  // Create a domain from the input workspace
  void createDomain(std::shared_ptr<API::FunctionDomain> &domain, std::shared_ptr<API::FunctionValues> &values,
                    size_t i0 = 0) override;
 
  // Create an output workspace.
  std::shared_ptr<API::Workspace> createOutputWorkspace(const std::string &baseName, API::IFunction_sptr function,
                                                        std::shared_ptr<API::FunctionDomain> domain,
                                                        std::shared_ptr<API::FunctionValues> values,
                                                        const std::string &outputWorkspacePropertyName) override;
 
  void setWorkspace(API::ITableWorkspace_sptr ws) { m_tableWorkspace = std::move(ws); }
  void setRange(double startX, double endX) {
    m_startX = startX;
    m_endX = endX;
  }
  void setMaxSize(size_t maxSize) { m_maxSize = maxSize; }
 
  void setColumnNames(const std::string &xColName, const std::string &yColName, const std::string &errColName) const {
    m_xColName = xColName;
    m_yColName = yColName;
    m_errColName = errColName;
  }
 
  size_t getDomainSize() const override;
 
  void initFunction(API::IFunction_sptr function) override;
 
private:
  std::pair<size_t, size_t> getXInterval(std::vector<double> XData) const;
  void setParameters() const;
  void setXYEColumnNames(const API::ITableWorkspace_sptr &ws) const;
  std::shared_ptr<API::MatrixWorkspace> createEmptyResultWS(const size_t nhistograms, const size_t nyvalues);
  void setInitialValues(API::IFunction &function);
  // Unrolls function into its constituent parts if it is a composite and adds
  // it to the list. Note this is recursive
  void appendCompositeFunctionMembers(std::list<API::IFunction_sptr> &functionList,
                                      const API::IFunction_sptr &function) const;
  // Create separate Convolutions for each component of the model of a
  // convolution
  void appendConvolvedCompositeFunctionMembers(std::list<API::IFunction_sptr> &functionList,
                                               const API::IFunction_sptr &function) const;
  void addFunctionValuesToWS(const API::IFunction_sptr &function, std::shared_ptr<API::MatrixWorkspace> &ws,
                             const size_t wsIndex, const std::shared_ptr<API::FunctionDomain> &domain,
                             const std::shared_ptr<API::FunctionValues> &resultValues) const;
  void setAndValidateWorkspace(const API::Workspace_sptr &ws) const;
 
  std::string m_workspacePropertyName;
  std::string m_startXPropertyName;
  std::string m_endXPropertyName;
  std::string m_xColumnPropertyName;
  std::string m_yColumnPropertyName;
  std::string m_errorColumnPropertyName;
 
  mutable API::ITableWorkspace_sptr m_tableWorkspace;
  mutable double m_startX;
  mutable double m_endX;
  mutable size_t m_maxSize;
  mutable std::vector<double> m_exclude;
  std::weak_ptr<API::FunctionDomain1D> m_domain;
  std::weak_ptr<API::FunctionValues> m_values;
  std::string m_maxSizePropertyName;
  std::string m_excludePropertyName;
 
  size_t m_startRowNo;
  mutable std::string m_xColName;
  mutable std::string m_yColName;
  mutable std::string m_errColName;
 
  mutable bool m_noErrCol;
};
 
} // namespace CurveFitting
} // namespace Mantid