CreateMD.h

// Mantid Repository : https://github.com/mantidproject/mantid
//
// Copyright © 2015 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

#include "MantidAPI/DataProcessorAlgorithm.h"
#include "MantidDataObjects/MDEventWorkspace.h"
#include "MantidMDAlgorithms/DllConfig.h"
namespace Mantid {
namespace MDAlgorithms {

void MANTID_MDALGORITHMS_DLL padParameterVector(std::vector<double> &param_vector, const size_t grow_to_size);

bool any_given(const std::vector<std::vector<double>> &params);

bool all_given(const std::vector<std::vector<double>> &params);

extern bool dataExists(const std::string &data_name);

/** CreateMD : This workflow algorithm creates MDWorkspaces in the Q3D, HKL
  frame using ConvertToMD
*/
class MANTID_MDALGORITHMS_DLL CreateMD : public API::DataProcessorAlgorithm {
public:
  const std::string name() const override;
  int version() const override;
  const std::vector<std::string> seeAlso() const override { return {"CreateMDWorkspace"}; }
  const std::string category() const override;
  const std::string summary() const override;

private:
  void init() override;
  void exec() override;

  /// Load data from file into a workspace
  Mantid::API::Workspace_sptr loadWs(const std::string &filename, const std::string &wsname);

  /// Add a sample log to a workspace
  void addSampleLog(const Mantid::API::MatrixWorkspace_sptr &workspace, const std::string &log_name, double log_number);

  /// Set the goniometer values in a workspace
  void setGoniometer(const Mantid::API::MatrixWorkspace_sptr &workspace);

  /// Set the UB matrix in a workspace
  void setUB(const Mantid::API::MatrixWorkspace_sptr &workspace, double a, double b, double c, double alpha,
             double beta, double gamma, const std::vector<double> &u, const std::vector<double> &v);

  /// Convert a workspace to MDWorkspace
  Mantid::API::IMDEventWorkspace_sptr convertToMD(const Mantid::API::Workspace_sptr &workspace,
                                                  const std::string &analysis_mode, bool in_place,
                                                  const std::string &filebackend_filename, const bool filebackend,
                                                  const Mantid::API::IMDEventWorkspace_sptr &out_mdws);

  /// Merge input workspaces
  Mantid::API::IMDEventWorkspace_sptr merge_runs(const std::vector<std::string> &to_merge);

  /// Add logs and convert to MDWorkspace for a single run
  Mantid::API::IMDEventWorkspace_sptr single_run(const Mantid::API::MatrixWorkspace_sptr &input_workspace,
                                                 const std::string &emode, double efix, double psi, double gl,
                                                 double gs, bool in_place, const std::vector<double> &alatt,
                                                 const std::vector<double> &angdeg, const std::vector<double> &u,
                                                 const std::vector<double> &v, const std::string &filebackend_filename,
                                                 const bool filebackend,
                                                 const Mantid::API::IMDEventWorkspace_sptr &out_mdws);

  /// Validate the algorithm's input properties
  std::map<std::string, std::string> validateInputs() override;
};

} // namespace MDAlgorithms
} // namespace Mantid