LoadMcStas.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 "MantidDataHandling/LoadMcStas.h"
#include "MantidAPI/AlgorithmManager.h"
#include "MantidAPI/FileProperty.h"
#include "MantidAPI/IEventWorkspace.h"
#include "MantidAPI/InstrumentDataService.h"
#include "MantidAPI/NumericAxis.h"
#include "MantidAPI/RegisterFileLoader.h"
#include "MantidAPI/WorkspaceFactory.h"
#include "MantidAPI/WorkspaceGroup.h"
#include "MantidDataHandling/LoadEventNexus.h"
#include "MantidGeometry/Instrument.h"
#include "MantidGeometry/Instrument/InstrumentDefinitionParser.h"
#include "MantidKernel/Unit.h"
#include "MantidKernel/UnitFactory.h"
 
#include <boost/algorithm/string.hpp>
// clang-format off
#include <nexus/NeXusFile.hpp>
#include <nexus/NeXusException.hpp>
// clang-format on
 
namespace Mantid::DataHandling {
using namespace Kernel;
using namespace API;
using namespace DataObjects;
 
// Register the algorithm into the AlgorithmFactory
DECLARE_NEXUS_FILELOADER_ALGORITHM(LoadMcStas)
 
//----------------------------------------------------------------------------------------------
// Algorithm's name for identification. @see Algorithm::name
const std::string LoadMcStas::name() const { return "LoadMcStas"; }
 
// Algorithm's version for identification. @see Algorithm::version
int LoadMcStas::version() const { return 1; }
 
// Algorithm's category for identification. @see Algorithm::category
const std::string LoadMcStas::category() const { return "DataHandling\\Nexus"; }
 
//----------------------------------------------------------------------------------------------
 
//----------------------------------------------------------------------------------------------
void LoadMcStas::init() {
  const std::vector<std::string> exts{".h5", ".nxs"};
  declareProperty(std::make_unique<FileProperty>("Filename", "", FileProperty::Load, exts),
                  "The name of the Nexus file to load");
 
  declareProperty(std::make_unique<WorkspaceProperty<Workspace>>("OutputWorkspace", "", Direction::Output),
                  "An output workspace.");
 
  declareProperty("ErrorBarsSetTo1", false,
                  "When this property is set to false errors are set equal to data values, "
                  "and when set to true all errors are set equal to one. This property "
                  "defaults to false");
 
  declareProperty("OutputOnlySummedEventWorkspace", true,
                  "When true the algorithm only outputs the sum of all event data into "
                  "one eventworkspace EventData + _ + name of the OutputWorkspace. "
                  "If false eventworkspaces are also returned for each individual "
                  "McStas components storing event data");
}
 
//----------------------------------------------------------------------------------------------
void LoadMcStas::exec() {
 
  std::string filename = getPropertyValue("Filename");
  g_log.debug() << "Opening file " << filename << '\n';
 
  ::NeXus::File nxFile(filename);
  auto entries = nxFile.getEntries();
 
  // McStas Nexus only ever have one top level entry
  auto entry = entries.begin();
  std::string name = entry->first;
  std::string type = entry->second;
 
  // open top entry - open data entry
  nxFile.openGroup(name, type);
  nxFile.openGroup("data", "NXdetector");
 
  auto dataEntries = nxFile.getEntries();
 
  std::map<std::string, std::string> eventEntries;
  std::map<std::string, std::string> histogramEntries;
 
  // populate eventEntries and histogramEntries
  for (auto &dataEntry : dataEntries) {
    std::string dataName = dataEntry.first;
    std::string dataType = dataEntry.second;
    if (dataName == "content_nxs" || dataType != "NXdata")
      continue; // can be removed if sure no Nexus files contains
                // "content_nxs"
    g_log.debug() << "Opening " << dataName << "   " << dataType << '\n';
 
    // open second level entry
    nxFile.openGroup(dataName, dataType);
 
    // Find the Neutron_ID tag from McStas event data
    // Each event detector has the nexus attribute:
    // @long_name = data ' Intensity Position Position Neutron_ID Velocity
    // Time_Of_Flight Monitor (Square)'
    // if Neutron_ID present we have event data
 
    auto nxdataEntries = nxFile.getEntries();
 
    for (auto &nxdataEntry : nxdataEntries) {
      if (nxdataEntry.second == "NXparameters")
        continue;
      nxFile.openData(nxdataEntry.first);
      if (nxFile.hasAttr("long_name")) {
        std::string nameAttrValue;
        nxFile.getAttr("long_name", nameAttrValue);
 
        if (nameAttrValue.find("Neutron_ID") != std::string::npos) {
          eventEntries[dataEntry.first] = dataEntry.second;
        } else {
          histogramEntries[dataEntry.first] = dataEntry.second;
        }
      }
      nxFile.closeData();
    }
    // close second entry
    nxFile.closeGroup();
  }
  std::vector<std::string> scatteringWSNames;
  std::vector<std::string> histoWSNames;
  if (!eventEntries.empty()) {
    scatteringWSNames = readEventData(eventEntries, nxFile);
  }
  histoWSNames = readHistogramData(histogramEntries, nxFile);
 
  // join two vectors together
  scatteringWSNames.insert(scatteringWSNames.end(), histoWSNames.begin(), histoWSNames.end());
 
  // close top entry
  nxFile.closeGroup(); // corresponds to nxFile.openGroup("data", "NXdetector");
  nxFile.closeGroup();
 
  setProperty("OutputWorkspace", groupWorkspaces(scatteringWSNames));
} // LoadMcStas::exec()
 
API::WorkspaceGroup_sptr LoadMcStas::groupWorkspaces(const std::vector<std::string> &workspaces) const {
  auto groupAlgorithm = API::AlgorithmManager::Instance().createUnmanaged("GroupWorkspaces");
  groupAlgorithm->setChild(true);
  groupAlgorithm->setLogging(false);
  groupAlgorithm->initialize();
  groupAlgorithm->setProperty("InputWorkspaces", workspaces);
  groupAlgorithm->setProperty("OutputWorkspace", "__grouped");
  groupAlgorithm->execute();
  return groupAlgorithm->getProperty("OutputWorkspace");
}
 
std::vector<std::string> LoadMcStas::readEventData(const std::map<std::string, std::string> &eventEntries,
                                                   ::NeXus::File &nxFile) {
 
  // vector to store output workspaces
  std::vector<std::string> scatteringWSNames;
 
  std::string filename = getPropertyValue("Filename");
  auto entries = nxFile.getEntries();
  const bool errorBarsSetTo1 = getProperty("ErrorBarsSetTo1");
 
  // will assume that each top level entry contain one mcstas
  // generated IDF and any event data entries within this top level
  // entry are data collected for that instrument
  // This code for loading the instrument is for now adjusted code from
  // ExperimentalInfo.
 
  // Close data folder and go back to top level. Then read and close the
  // Instrument folder.
  nxFile.closeGroup();
 
  Geometry::Instrument_sptr instrument;
 
  // Initialize progress reporting
  int reports = 2;
  const double progressFractionInitial = 0.1;
  Progress progInitial(this, 0.0, progressFractionInitial, reports);
 
  std::string instrumentXML;
  progInitial.report("Loading instrument");
  try {
    nxFile.openGroup("instrument", "NXinstrument");
    nxFile.openGroup("instrument_xml", "NXnote");
    nxFile.readData("data", instrumentXML);
    nxFile.closeGroup();
    nxFile.closeGroup();
  } catch (...) {
    g_log.warning() << "\nCould not find the instrument description in the Nexus file:" << filename
                    << " Ignore eventdata from the Nexus file\n";
    return scatteringWSNames;
    ;
  }
 
  try {
    std::string instrumentName = "McStas";
    Geometry::InstrumentDefinitionParser parser(filename, instrumentName, instrumentXML);
    std::string instrumentNameMangled = parser.getMangledName();
 
    // Check whether the instrument is already in the InstrumentDataService
    if (InstrumentDataService::Instance().doesExist(instrumentNameMangled)) {
      // If it does, just use the one from the one stored there
      instrument = InstrumentDataService::Instance().retrieve(instrumentNameMangled);
    } else {
      // Really create the instrument
      instrument = parser.parseXML(nullptr);
      // Add to data service for later retrieval
      InstrumentDataService::Instance().add(instrumentNameMangled, instrument);
    }
  } catch (Exception::InstrumentDefinitionError &e) {
    g_log.warning() << "When trying to read the instrument description in the Nexus file: " << filename
                    << " the following error is reported: " << e.what() << " Ignore eventdata from the Nexus file\n";
    return scatteringWSNames;
    ;
  } catch (...) {
    g_log.warning() << "Could not parse instrument description in the Nexus file: " << filename
                    << " Ignore eventdata from the Nexus file\n";
    return scatteringWSNames;
    ;
  }
  // Finished reading Instrument. Then open new data folder again
  nxFile.openGroup("data", "NXdetector");
 
  // create and prepare an event workspace ready to receive the mcstas events
  progInitial.report("Set up EventWorkspace");
  EventWorkspace_sptr eventWS(new EventWorkspace());
  // initialize, where create up front number of eventlists = number of
  // detectors
  eventWS->initialize(instrument->getNumberDetectors(), 1, 1);
  // Set the units
  eventWS->getAxis(0)->unit() = UnitFactory::Instance().create("TOF");
  eventWS->setYUnit("Counts");
  // set the instrument
  eventWS->setInstrument(instrument);
  // assign detector ID to eventlists
 
  std::vector<detid_t> detIDs = instrument->getDetectorIDs();
 
  for (size_t i = 0; i < instrument->getNumberDetectors(); i++) {
    eventWS->getSpectrum(i).addDetectorID(detIDs[i]);
    // spectrum number are treated as equal to detector IDs for McStas data
    eventWS->getSpectrum(i).setSpectrumNo(detIDs[i]);
  }
  // the one is here for the moment for backward compatibility
  eventWS->rebuildSpectraMapping(true);
 
  bool isAnyNeutrons = false;
  // to store shortest and longest recorded TOF
  double shortestTOF(0.0);
  double longestTOF(0.0);
 
  // create vector container all the event output workspaces needed
  const size_t numEventEntries = eventEntries.size();
  std::string nameOfGroupWS = getProperty("OutputWorkspace");
  const auto eventDataTotalName = "EventData_" + nameOfGroupWS;
  std::vector<std::pair<EventWorkspace_sptr, std::string>> allEventWS = {{eventWS, eventDataTotalName}};
  // if numEventEntries > 1 also create separate event workspaces
  const bool onlySummedEventWorkspace = getProperty("OutputOnlySummedEventWorkspace");
  if (!onlySummedEventWorkspace && numEventEntries > 1) {
    for (const auto &eventEntry : eventEntries) {
      const std::string &dataName = eventEntry.first;
      // create container to hold partial event data
      // plus the name users will see for it
      const auto ws_name = dataName + "_" + nameOfGroupWS;
      allEventWS.emplace_back(eventWS->clone(), ws_name);
    }
  }
 
  Progress progEntries(this, progressFractionInitial, 1.0, numEventEntries * 2);
 
  // Refer to entry in allEventWS. The first non-summed workspace index is 1
  auto eventWSIndex = 1u;
  // Loop over McStas event data components
  for (const auto &eventEntry : eventEntries) {
    const std::string &dataName = eventEntry.first;
    const std::string &dataType = eventEntry.second;
 
    // open second level entry
    nxFile.openGroup(dataName, dataType);
    std::vector<double> data;
    nxFile.openData("events");
    progEntries.report("read event data from nexus");
 
    // Need to take into account that the nexus readData method reads a
    // multi-column data entry
    // into a vector
    // The number of data column for each neutron is here hardcoded to (p, x,
    // y,  n, id, t)
    // Thus  we have
    // column  0 : p    neutron wight
    // column  1 : x    x coordinate
    // column  2 : y    y coordinate
    // column  3 : n    accumulated number of neutrons
    // column  4 : id   pixel id
    // column  5 : t    time
 
    // get info about event data
    ::NeXus::Info id_info = nxFile.getInfo();
    if (id_info.dims.size() != 2) {
      g_log.error() << "Event data in McStas nexus file not loaded. Expected "
                       "event data block to be two dimensional\n";
      return scatteringWSNames;
      ;
    }
    int64_t nNeutrons = id_info.dims[0];
    int64_t numberOfDataColumn = id_info.dims[1];
    if (nNeutrons && numberOfDataColumn != 6) {
      g_log.error() << "Event data in McStas nexus file expecting 6 columns\n";
      return scatteringWSNames;
      ;
    }
    if (!isAnyNeutrons && nNeutrons > 0)
      isAnyNeutrons = true;
 
    std::vector<int64_t> start(2);
    std::vector<int64_t> step(2);
 
    // read the event data in blocks. 1 million event is 1000000*6*8 doubles
    // about 50Mb
    int64_t nNeutronsInBlock = 1000000;
    int64_t nOfFullBlocks = nNeutrons / nNeutronsInBlock;
    int64_t nRemainingNeutrons = nNeutrons - nOfFullBlocks * nNeutronsInBlock;
    // sum over number of blocks + 1 to cover the remainder
    for (int64_t iBlock = 0; iBlock < nOfFullBlocks + 1; iBlock++) {
      if (iBlock == nOfFullBlocks) {
        // read remaining neutrons
        start[0] = nOfFullBlocks * nNeutronsInBlock;
        start[1] = 0;
        step[0] = nRemainingNeutrons;
        step[1] = numberOfDataColumn;
      } else {
        // read neutrons in a full block
        start[0] = iBlock * nNeutronsInBlock;
        start[1] = 0;
        step[0] = nNeutronsInBlock;
        step[1] = numberOfDataColumn;
      }
      const int64_t nNeutronsForthisBlock = step[0]; // number of neutrons read for this block
      data.resize(nNeutronsForthisBlock * numberOfDataColumn);
 
      // Check that the type is what it is supposed to be
      if (id_info.type == ::NeXus::FLOAT64) {
        nxFile.getSlab(&data[0], start, step);
      } else {
        g_log.warning() << "Entry event field is not FLOAT64! It will be skipped.\n";
        continue;
      }
 
      // populate workspace with McStas events
      const detid2index_map detIDtoWSindex_map = allEventWS[0].first->getDetectorIDToWorkspaceIndexMap(true);
 
      progEntries.report("read event data into workspace");
      for (int64_t in = 0; in < nNeutronsForthisBlock; in++) {
        const auto detectorID = static_cast<int>(data[4 + numberOfDataColumn * in]);
        const double detector_time = data[5 + numberOfDataColumn * in] * 1.0e6; // convert to microseconds
        if (in == 0 && iBlock == 0) {
          shortestTOF = detector_time;
          longestTOF = detector_time;
        } else {
          if (detector_time < shortestTOF)
            shortestTOF = detector_time;
          if (detector_time > longestTOF)
            longestTOF = detector_time;
        }
 
        const size_t workspaceIndex = detIDtoWSindex_map.find(detectorID)->second;
 
        int64_t pulse_time = 0;
        WeightedEvent weightedEvent;
        if (errorBarsSetTo1) {
          weightedEvent = WeightedEvent(detector_time, pulse_time, data[numberOfDataColumn * in], 1.0);
        } else {
          weightedEvent = WeightedEvent(detector_time, pulse_time, data[numberOfDataColumn * in],
                                        data[numberOfDataColumn * in] * data[numberOfDataColumn * in]);
        }
        allEventWS[0].first->getSpectrum(workspaceIndex) += weightedEvent;
        if (!onlySummedEventWorkspace && numEventEntries > 1) {
          allEventWS[eventWSIndex].first->getSpectrum(workspaceIndex) += weightedEvent;
        }
      }
      eventWSIndex++;
    } // end reading over number of blocks of an event dataset
 
    nxFile.closeData();
    nxFile.closeGroup();
 
  } // end reading over number of event datasets
 
  // Create a default TOF-vector for histogramming, for now just 2 bins
  // 2 bins is the standard. However for McStas simulation data it may make
  // sense to
  // increase this number for better initial visual effect
 
  auto axis = HistogramData::BinEdges{shortestTOF - 1, longestTOF + 1};
 
  // ensure that specified name is given to workspace (eventWS) when added to
  // outputGroup
  for (const auto &wsAndName : allEventWS) {
    const auto ws = wsAndName.first;
    ws->setAllX(axis);
    AnalysisDataService::Instance().addOrReplace(wsAndName.second, ws);
    scatteringWSNames.emplace_back(wsAndName.second);
  }
  return scatteringWSNames;
}
 
std::vector<std::string> LoadMcStas::readHistogramData(const std::map<std::string, std::string> &histogramEntries,
                                                       ::NeXus::File &nxFile) {
 
  std::string nameAttrValueYLABEL;
  std::vector<std::string> histoWSNames;
 
  for (const auto &histogramEntry : histogramEntries) {
    const std::string &dataName = histogramEntry.first;
    const std::string &dataType = histogramEntry.second;
 
    // open second level entry
    nxFile.openGroup(dataName, dataType);
 
    // grap title to use to e.g. create workspace name
    std::string nameAttrValueTITLE;
    nxFile.getAttr("filename", nameAttrValueTITLE);
 
    if (nxFile.hasAttr("ylabel")) {
      nxFile.getAttr("ylabel", nameAttrValueYLABEL);
    }
 
    // Find the axis names
    auto nxdataEntries = nxFile.getEntries();
    std::string axis1Name, axis2Name;
    for (auto &nxdataEntry : nxdataEntries) {
      if (nxdataEntry.second == "NXparameters")
        continue;
      if (nxdataEntry.first == "ncount")
        continue;
      nxFile.openData(nxdataEntry.first);
 
      if (nxFile.hasAttr("axis")) {
        int axisNo(0);
        nxFile.getAttr("axis", axisNo);
        if (axisNo == 1)
          axis1Name = nxdataEntry.first;
        else if (axisNo == 2)
          axis2Name = nxdataEntry.first;
        else
          throw std::invalid_argument("Unknown axis number");
      }
      nxFile.closeData();
    }
 
    std::vector<double> axis1Values;
    std::vector<double> axis2Values;
    nxFile.readData<double>(axis1Name, axis1Values);
    if (axis2Name.length() == 0) {
      axis2Name = nameAttrValueYLABEL;
      axis2Values.emplace_back(0.0);
    } else {
      nxFile.readData<double>(axis2Name, axis2Values);
    }
 
    const size_t axis1Length = axis1Values.size();
    const size_t axis2Length = axis2Values.size();
    g_log.debug() << "Axis lengths=" << axis1Length << " " << axis2Length << '\n';
 
    // Require "data" field
    std::vector<double> data;
    nxFile.readData<double>("data", data);
 
    // Optional errors field
    std::vector<double> errors;
    try {
      nxFile.readData<double>("errors", errors);
    } catch (::NeXus::Exception &) {
      g_log.information() << "Field " << dataName << " contains no error information.\n";
    }
 
    // close second level entry
    nxFile.closeGroup();
 
    MatrixWorkspace_sptr ws = WorkspaceFactory::Instance().create("Workspace2D", axis2Length, axis1Length, axis1Length);
    Axis *axis1 = ws->getAxis(0);
    axis1->title() = axis1Name;
    // Set caption
    auto lblUnit = std::make_shared<Units::Label>();
    lblUnit->setLabel(axis1Name, "");
    axis1->unit() = lblUnit;
 
    auto axis2 = std::make_unique<NumericAxis>(axis2Length);
    auto axis2Raw = axis2.get();
    axis2->title() = axis2Name;
    // Set caption
    lblUnit = std::make_shared<Units::Label>();
    lblUnit->setLabel(axis2Name, "");
    axis2->unit() = lblUnit;
 
    ws->setYUnit(axis2Name);
    ws->replaceAxis(1, std::move(axis2));
 
    for (size_t wsIndex = 0; wsIndex < axis2Length; ++wsIndex) {
      auto &dataX = ws->mutableX(wsIndex);
      auto &dataY = ws->mutableY(wsIndex);
      auto &dataE = ws->mutableE(wsIndex);
 
      for (size_t j = 0; j < axis1Length; ++j) {
        // Data is stored in column-major order so we are translating to
        // row major for Mantid
        const size_t fileDataIndex = j * axis2Length + wsIndex;
 
        dataX[j] = axis1Values[j];
        dataY[j] = data[fileDataIndex];
        if (!errors.empty())
          dataE[j] = errors[fileDataIndex];
      }
      axis2Raw->setValue(wsIndex, axis2Values[wsIndex]);
    }
 
    // set the workspace title
    ws->setTitle(nameAttrValueTITLE);
 
    // use the workspace title to create the workspace name
    std::replace(nameAttrValueTITLE.begin(), nameAttrValueTITLE.end(), ' ', '_');
 
    // ensure that specified name is given to workspace (eventWS) when added to
    // outputGroup
    const std::string outputWS = getProperty("OutputWorkspace");
    const std::string nameUserSee = nameAttrValueTITLE + "_" + outputWS;
    AnalysisDataService::Instance().addOrReplace(nameUserSee, ws);
 
    histoWSNames.emplace_back(ws->getName());
  }
  nxFile.closeGroup();
  return histoWSNames;
 
} // finish
 
int LoadMcStas::confidence(Kernel::NexusDescriptor &descriptor) const {
  using namespace ::NeXus;
  // look at to see if entry1/simulation/name exist first and then
  // if its value = mccode
  int confidence(0);
  if (descriptor.pathExists("/entry1/simulation/name")) {
    try {
      // need to look inside file to check value of entry1/simulation/name
      ::NeXus::File file = ::NeXus::File(descriptor.filename());
      file.openGroup(descriptor.firstEntryNameType().first, descriptor.firstEntryNameType().second);
      file.openGroup("simulation", "NXnote");
      std::string value;
      // check if entry1/simulation/name equals mccode
      file.readData("name", value);
      if (boost::iequals(value, "mccode"))
        confidence = 98;
      file.closeGroup();
      file.closeGroup();
    } catch (::NeXus::Exception &) {
    }
  }
  return confidence;
}
 
} // namespace Mantid::DataHandling