SetSpecialCoordinates.cpp

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// Mantid Repository : https://github.com/mantidproject/mantid
//
// Copyright © 2018 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 +
#include "MantidCrystal/SetSpecialCoordinates.h"
#include "MantidAPI/IMDEventWorkspace.h"
#include "MantidAPI/IMDHistoWorkspace.h"
#include "MantidAPI/IPeaksWorkspace.h"
#include "MantidKernel/ListValidator.h"
 
using namespace Mantid::Kernel;
using namespace Mantid::API;
 
namespace {
Mantid::Kernel::Logger g_log("SetSpecialCoordinates");
}
 
namespace Mantid::Crystal {
 
// Register the algorithm into the AlgorithmFactory
DECLARE_ALGORITHM(SetSpecialCoordinates)
 
const std::string SetSpecialCoordinates::QLabOption() {
  static const std::string ret("Q (lab frame)");
  return ret;
}
 
const std::string SetSpecialCoordinates::QSampleOption() {
  static const std::string ret("Q (sample frame)");
  return ret;
}
 
const std::string SetSpecialCoordinates::HKLOption() {
  static const std::string ret("HKL");
  return ret;
}
 
//----------------------------------------------------------------------------------------------
SetSpecialCoordinates::SetSpecialCoordinates() {
  m_specialCoordinatesNames.emplace_back(SetSpecialCoordinates::QLabOption());
  m_specialCoordinatesNames.emplace_back(SetSpecialCoordinates::QSampleOption());
  m_specialCoordinatesNames.emplace_back(SetSpecialCoordinates::HKLOption());
 
  m_specialCoordinatesMap.emplace(SetSpecialCoordinates::QLabOption(), Mantid::Kernel::QLab);
  m_specialCoordinatesMap.emplace(SetSpecialCoordinates::QSampleOption(), Mantid::Kernel::QSample);
  m_specialCoordinatesMap.emplace(SetSpecialCoordinates::HKLOption(), Mantid::Kernel::HKL);
}
 
//----------------------------------------------------------------------------------------------
const std::string SetSpecialCoordinates::name() const { return "SetSpecialCoordinates"; }
 
int SetSpecialCoordinates::version() const { return 1; }
 
const std::string SetSpecialCoordinates::category() const { return "Crystal\\Corrections"; }
 
//----------------------------------------------------------------------------------------------
 
//----------------------------------------------------------------------------------------------
void SetSpecialCoordinates::init() {
  declareProperty(std::make_unique<WorkspaceProperty<Workspace>>("InputWorkspace", "", Direction::InOut),
                  "An input/output workspace. The new log will be added to it. Important "
                  "Note: This has now only an effect on PeaksWorkspaces. MDEvent and "
                  "MDHisto worksapces are not affaceted by this algorithm");
 
  declareProperty("SpecialCoordinates", "Q (lab frame)",
                  std::make_shared<StringListValidator>(m_specialCoordinatesNames),
                  "What will be the dimensions of the output workspace?\n"
                  "  Q (lab frame): Wave-vector change of the lattice in the lab frame.\n"
                  "  Q (sample frame): Wave-vector change of the lattice in the frame of "
                  "the sample (taking out goniometer rotation).\n"
                  "  HKL: Use the sample's UB matrix to convert to crystal's HKL indices.");
}
 
bool SetSpecialCoordinates::writeCoordinatesToMDEventWorkspace(const Workspace_sptr &inWS,
                                                               SpecialCoordinateSystem /*unused*/) {
  bool written = false;
  if (std::dynamic_pointer_cast<IMDEventWorkspace>(inWS)) {
    g_log.warning("SetSpecialCoordinates: This algorithm cannot set the "
                  "special coordinate system for an MDEvent workspace any "
                  "longer.");
    written = true;
  }
  return written;
}
 
bool SetSpecialCoordinates::writeCoordinatesToMDHistoWorkspace(const Workspace_sptr &inWS,
                                                               SpecialCoordinateSystem /*unused*/) {
  bool written = false;
  if (std::dynamic_pointer_cast<IMDHistoWorkspace>(inWS)) {
    g_log.warning("SetSpecialCoordinates: This algorithm cannot set the "
                  "special coordinate system for an MDHisto workspace any "
                  "longer.");
    written = true;
  }
  return written;
}
 
bool SetSpecialCoordinates::writeCoordinatesToPeaksWorkspace(const Workspace_sptr &inWS,
                                                             SpecialCoordinateSystem coordinateSystem) {
  bool written = false;
  if (auto peaksWS = std::dynamic_pointer_cast<IPeaksWorkspace>(inWS)) {
    peaksWS->setCoordinateSystem(coordinateSystem);
    written = true;
  }
  return written;
}
 
//----------------------------------------------------------------------------------------------
void SetSpecialCoordinates::exec() {
 
  Workspace_sptr inputWS = getProperty("InputWorkspace");
 
  std::string requestedCoordinateSystem = getProperty("SpecialCoordinates");
 
  SpecialCoordinateSystem coordinatesToUse = this->m_specialCoordinatesMap.find(requestedCoordinateSystem)->second;
 
  // Try to write the coordinates to the various allowed types of workspace.
  if (!writeCoordinatesToMDEventWorkspace(inputWS, coordinatesToUse)) {
    if (!writeCoordinatesToMDHistoWorkspace(inputWS, coordinatesToUse)) {
      if (!writeCoordinatesToPeaksWorkspace(inputWS, coordinatesToUse)) {
        throw std::invalid_argument("A workspace of this type cannot be processed/");
      }
    }
  }
}
 
} // namespace Mantid::Crystal