ConvertCWSDMDtoHKL.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 "MantidMDAlgorithms/ConvertCWSDMDtoHKL.h"
 
#include "MantidAPI/AnalysisDataService.h"
#include "MantidAPI/IMDEventWorkspace.h"
#include "MantidAPI/IMDIterator.h"
#include "MantidAPI/Run.h"
#include "MantidAPI/Sample.h"
#include "MantidAPI/WorkspaceProperty.h"
 
#include "MantidGeometry/Crystal/IndexingUtils.h"
#include "MantidGeometry/Crystal/OrientedLattice.h"
#include "MantidGeometry/MDGeometry/HKL.h"
#include "MantidKernel/ArrayProperty.h"
#include "MantidKernel/BoundedValidator.h"
#include "MantidKernel/UnitLabelTypes.h"
 
#include "MantidAPI/ExperimentInfo.h"
#include "MantidAPI/FileProperty.h"
#include "MantidDataObjects/MDBoxBase.h"
#include "MantidDataObjects/MDEventFactory.h"
#include "MantidDataObjects/MDEventInserter.h"
#include "MantidMDAlgorithms/MDWSDescription.h"
#include "MantidMDAlgorithms/MDWSTransform.h"
 
#include <fstream>
 
namespace Mantid::MDAlgorithms {
 
using namespace Mantid::API;
using namespace Mantid::Kernel;
using namespace Mantid::MDAlgorithms;
using namespace Mantid::DataObjects;
using namespace Mantid::Geometry;
 
DECLARE_ALGORITHM(ConvertCWSDMDtoHKL)
 
 
void ConvertCWSDMDtoHKL::init() {
  declareProperty(std::make_unique<WorkspaceProperty<IMDEventWorkspace>>("InputWorkspace", "", Direction::Input),
                  "Name of the input MDEventWorkspace that stores detectors "
                  "counts from a constant-wave powder diffraction experiment.");
 
  declareProperty(std::make_unique<WorkspaceProperty<PeaksWorkspace>>("PeaksWorkspace", "", Direction::Input,
                                                                      PropertyMode::Optional),
                  "Input Peaks Workspace");
 
  declareProperty(std::make_unique<ArrayProperty<double>>("UBMatrix"),
                  "A comma seperated list of doubles for UB matrix from (0,0), (0,1)"
                  "... (2,1),(2,2)");
 
  declareProperty(std::make_unique<WorkspaceProperty<IMDEventWorkspace>>("OutputWorkspace", "", Direction::Output),
                  "Name of the output MDEventWorkspace in HKL-space.");
 
  declareProperty(std::make_unique<FileProperty>("QSampleFileName", "", API::FileProperty::OptionalSave),
                  "Name of file for sample sample.");
 
  declareProperty(std::make_unique<FileProperty>("HKLFileName", "", API::FileProperty::OptionalSave),
                  "Name of file for HKL.");
}
 
void ConvertCWSDMDtoHKL::exec() {
  // Get inputs
  IMDEventWorkspace_sptr inputWS = getProperty("InputWorkspace");
  if (inputWS->getSpecialCoordinateSystem() != Mantid::Kernel::QSample) {
    std::stringstream errmsg;
    errmsg << "Input MDEventWorkspace's coordinate system is not QSample but " << inputWS->getSpecialCoordinateSystem()
           << ".";
    throw std::invalid_argument(errmsg.str());
  }
 
  getUBMatrix();
 
  // Test indexing.  Will be delete soon
  if (false) {
    Kernel::V3D qsample; // [1.36639,-2.52888,-4.77349]
    qsample.setX(1.36639);
    qsample.setY(-2.52888);
    qsample.setZ(-4.77349);
 
    std::vector<Kernel::V3D> vec_qsample;
    vec_qsample.emplace_back(qsample);
    std::vector<Kernel::V3D> vec_mindex(0);
 
    convertFromQSampleToHKL(vec_qsample, vec_mindex);
    g_log.notice() << "[DB Number of returned Miller Index = " << vec_mindex.size() << "\n";
    g_log.notice() << "[DB] Output HKL = " << vec_mindex[0].toString() << "\n";
  }
 
  // Get events information for future processing
  std::vector<Kernel::V3D> vec_event_qsample;
  std::vector<signal_t> vec_event_signal;
  std::vector<detid_t> vec_event_det;
  exportEvents(inputWS, vec_event_qsample, vec_event_signal, vec_event_det);
 
  std::string qsamplefilename = getPropertyValue("QSampleFileName");
  // Abort with an empty string
  if (!qsamplefilename.empty())
    saveEventsToFile(qsamplefilename, vec_event_qsample, vec_event_signal, vec_event_det);
 
  // Convert to HKL
  std::vector<Kernel::V3D> vec_event_hkl;
  convertFromQSampleToHKL(vec_event_qsample, vec_event_hkl);
 
  // Get file name
  std::string hklfilename = getPropertyValue("HKLFileName");
  // Abort mission if no file name is given
  if (!hklfilename.empty())
    saveEventsToFile(hklfilename, vec_event_hkl, vec_event_signal, vec_event_det);
 
  // Create output workspace
  m_outputWS = createHKLMDWorkspace(vec_event_hkl, vec_event_signal, vec_event_det);
  // Experiment info
  ExperimentInfo_sptr expinfo = std::make_shared<ExperimentInfo>();
  expinfo->setInstrument(inputWS->getExperimentInfo(0)->getInstrument());
  expinfo->mutableRun().setGoniometer(inputWS->getExperimentInfo(0)->run().getGoniometer(), false);
  expinfo->mutableRun().addProperty("run_number", 1);
  m_outputWS->addExperimentInfo(expinfo);
 
  setProperty("OutputWorkspace", m_outputWS);
}
 
void ConvertCWSDMDtoHKL::getUBMatrix() {
  std::string peakwsname = getPropertyValue("PeaksWorkspace");
  if (!peakwsname.empty() && AnalysisDataService::Instance().doesExist(peakwsname)) {
    // Get from peak works
    DataObjects::PeaksWorkspace_sptr peakws = getProperty("PeaksWorkspace");
    m_UB = Kernel::Matrix<double>(peakws->sample().getOrientedLattice().getUB());
  } else {
    // Get from ...
    std::vector<double> ub_array = getProperty("UBMatrix");
    if (ub_array.size() != 9)
      throw std::invalid_argument("Input UB matrix must have 9 elements");
 
    m_UB = Kernel::Matrix<double>(3, 3);
    for (size_t i = 0; i < 3; ++i) {
      for (size_t j = 0; j < 3; ++j) {
        m_UB[i][j] = ub_array[i * 3 + j];
      }
    }
  }
}
 
//--------------------------------------------------------------------------
void ConvertCWSDMDtoHKL::exportEvents(const IMDEventWorkspace_sptr &mdws, std::vector<Kernel::V3D> &vec_event_qsample,
                                      std::vector<signal_t> &vec_event_signal, std::vector<detid_t> &vec_event_det) {
  // Set the size of the output vectors
  size_t numevents = mdws->getNEvents();
  g_log.information() << "Number of events = " << numevents << "\n";
 
  vec_event_qsample.resize(numevents);
  vec_event_signal.resize(numevents);
  vec_event_det.resize(numevents);
 
  // Go through to get value
  auto mditer = mdws->createIterator();
  size_t nextindex = 1;
  bool scancell = true;
  size_t currindex = 0;
  while (scancell) {
    size_t numevent_cell = mditer->getNumEvents();
    for (size_t iev = 0; iev < numevent_cell; ++iev) {
      // Check
      if (currindex >= vec_event_qsample.size())
        throw std::runtime_error("Logic error in event size!");
 
      float tempx = mditer->getInnerPosition(iev, 0);
      float tempy = mditer->getInnerPosition(iev, 1);
      float tempz = mditer->getInnerPosition(iev, 2);
      signal_t signal = mditer->getInnerSignal(iev);
      detid_t detid = mditer->getInnerDetectorID(iev);
      Kernel::V3D qsample(tempx, tempy, tempz);
      vec_event_qsample[currindex] = qsample;
      vec_event_signal[currindex] = signal;
      vec_event_det[currindex] = detid;
 
      ++currindex;
    }
 
    // Advance to next cell
    if (mditer->next()) {
      // advance to next cell
      mditer->jumpTo(nextindex);
      ++nextindex;
    } else {
      // break the loop
      scancell = false;
    }
  }
}
 
//--------------------------------------------------------------------------
void ConvertCWSDMDtoHKL::saveMDToFile(const std::vector<std::vector<coord_t>> &vecEventQsample,
                                      const std::vector<float> &vecEventSignal) {
  // Get file name
  std::string filename = getPropertyValue("QSampleFileName");
 
  // Abort with an empty string
  if (filename.empty())
    return;
  if (vecEventQsample.size() != vecEventSignal.size())
    throw std::runtime_error("Input vectors of Q-sample and signal have different sizes.");
 
  // Write to file
  std::ofstream ofile;
  ofile.open(filename.c_str());
 
  size_t numevents = vecEventQsample.size();
  for (size_t i = 0; i < numevents; ++i) {
    ofile << vecEventQsample[i][0] << ", " << vecEventQsample[i][1] << ", " << vecEventQsample[i][2] << ", "
          << vecEventSignal[i] << "\n";
  }
  ofile.close();
}
 
//--------------------------------------------------------------------------
void ConvertCWSDMDtoHKL::saveEventsToFile(const std::string &filename, std::vector<Kernel::V3D> &vecEventPos,
                                          const std::vector<signal_t> &vecEventSignal,
                                          const std::vector<detid_t> &vecEventDetid) {
  // Check
  if (vecEventDetid.size() != vecEventPos.size() || vecEventPos.size() != vecEventSignal.size())
    throw std::invalid_argument("Input vectors for HKL, signal and detector ID have different size.");
 
  std::ofstream ofile;
  ofile.open(filename.c_str());
 
  for (size_t i = 0; i < vecEventPos.size(); ++i) {
    ofile << vecEventPos[i].X() << ", " << vecEventPos[i].Y() << ", " << vecEventPos[i].Z() << ", " << vecEventSignal[i]
          << ", " << vecEventDetid[i] << "\n";
  }
  ofile.close();
}
 
//--------------------------------------------------------------------------
void ConvertCWSDMDtoHKL::convertFromQSampleToHKL(const std::vector<V3D> &q_vectors, std::vector<V3D> &miller_indices) {
 
  Matrix<double> tempUB(m_UB);
 
  int original_indexed = 0;
  double original_error = 0;
  double tolerance = 0.55; // to make sure no output is invalid
  original_indexed =
      IndexingUtils::CalculateMillerIndices(tempUB, q_vectors, tolerance, miller_indices, original_error);
 
  g_log.notice() << "[DB] " << original_indexed << " peaks are indexed."
                 << "\n";
}
 
//----------------------------------------------------------------------------------------------
API::IMDEventWorkspace_sptr ConvertCWSDMDtoHKL::createHKLMDWorkspace(const std::vector<Kernel::V3D> &vec_hkl,
                                                                     const std::vector<signal_t> &vec_signal,
                                                                     const std::vector<detid_t> &vec_detid) {
  // Check
  if (vec_hkl.size() != vec_signal.size() || vec_signal.size() != vec_detid.size())
    throw std::invalid_argument("Input vectors for HKL, signal and detector "
                                "IDs are of different size!");
 
  // Create workspace in Q_sample with dimenion as 3
  size_t nDimension = 3;
  IMDEventWorkspace_sptr mdws = MDEventFactory::CreateMDWorkspace(nDimension, "MDEvent");
 
  // Extract Dimensions and add to the output workspace.
  std::vector<std::string> vec_ID(3);
  vec_ID[0] = "H";
  vec_ID[1] = "K";
  vec_ID[2] = "L";
 
  std::vector<std::string> dimensionNames(3);
  dimensionNames[0] = "H";
  dimensionNames[1] = "K";
  dimensionNames[2] = "L";
 
  Mantid::Kernel::SpecialCoordinateSystem coordinateSystem = Mantid::Kernel::HKL;
 
  // Add dimensions
  std::vector<double> m_extentMins(3);
  std::vector<double> m_extentMaxs(3);
  std::vector<size_t> m_numBins(3, 100);
  getRange(vec_hkl, m_extentMins, m_extentMaxs);
 
  // Get MDFrame of HKL type with RLU
  auto unitFactory = makeMDUnitFactoryChain();
  auto unit = unitFactory->create(Units::Symbol::RLU.ascii());
  Mantid::Geometry::HKL frame(unit);
 
  for (size_t i = 0; i < nDimension; ++i) {
    std::string id = vec_ID[i];
    std::string name = dimensionNames[i];
    // std::string units = "A^-1";
    mdws->addDimension(Geometry::MDHistoDimension_sptr(new Geometry::MDHistoDimension(
        id, name, frame, static_cast<coord_t>(m_extentMins[i]), static_cast<coord_t>(m_extentMaxs[i]), m_numBins[i])));
  }
 
  // Set coordinate system
  mdws->setCoordinateSystem(coordinateSystem);
 
  // Creates a new instance of the MDEventInserter to output workspace
  MDEventWorkspace<MDEvent<3>, 3>::sptr mdws_mdevt_3 = std::dynamic_pointer_cast<MDEventWorkspace<MDEvent<3>, 3>>(mdws);
  MDEventInserter<MDEventWorkspace<MDEvent<3>, 3>::sptr> inserter(mdws_mdevt_3);
 
  // Go though each spectrum to conver to MDEvent
  for (size_t iq = 0; iq < vec_hkl.size(); ++iq) {
    Kernel::V3D hkl = vec_hkl[iq];
    std::vector<Mantid::coord_t> millerindex(3);
    millerindex[0] = static_cast<float>(hkl.X());
    millerindex[1] = static_cast<float>(hkl.Y());
    millerindex[2] = static_cast<float>(hkl.Z());
 
    signal_t signal = vec_signal[iq];
    signal_t error = std::sqrt(signal);
    uint16_t runnumber = 1;
    detid_t detid = vec_detid[iq];
 
    // Insert
    inserter.insertMDEvent(static_cast<float>(signal), static_cast<float>(error * error),
                           static_cast<uint16_t>(runnumber), 0, detid, millerindex.data());
  }
 
  return mdws;
}
 
void ConvertCWSDMDtoHKL::getRange(const std::vector<Kernel::V3D> &vec_hkl, std::vector<double> &extentMins,
                                  std::vector<double> &extentMaxs) {
  assert(extentMins.size() == 3);
  assert(extentMaxs.size() == 3);
 
  for (size_t i = 0; i < 3; ++i) {
    double minvalue = vec_hkl[0][i];
    double maxvalue = vec_hkl[0][i];
    for (size_t j = 1; j < vec_hkl.size(); ++j) {
      double thisvalue = vec_hkl[j][i];
      if (thisvalue < minvalue)
        minvalue = thisvalue;
      else if (thisvalue > maxvalue)
        maxvalue = thisvalue;
    }
    extentMins[i] = minvalue;
    extentMaxs[i] = maxvalue;
  }
}
 
} // namespace Mantid::MDAlgorithms