CreateWorkspace.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 "MantidAlgorithms/CreateWorkspace.h"
 
#include "MantidAPI/BinEdgeAxis.h"
#include "MantidAPI/MatrixWorkspace.h"
#include "MantidAPI/NumericAxis.h"
#include "MantidAPI/SpectraAxis.h"
#include "MantidAPI/TextAxis.h"
#include "MantidDataObjects/Workspace2D.h"
#include "MantidDataObjects/WorkspaceCreation.h"
#include "MantidHistogramData/HistogramBuilder.h"
#include "MantidIndexing/GlobalSpectrumIndex.h"
#include "MantidIndexing/IndexInfo.h"
#include "MantidIndexing/SpectrumIndexSet.h"
#include "MantidKernel/ArrayProperty.h"
#include "MantidKernel/InvisibleProperty.h"
#include "MantidKernel/ListValidator.h"
#include "MantidKernel/MandatoryValidator.h"
#include "MantidKernel/PropertyWithValue.h"
#include "MantidKernel/UnitFactory.h"
 
namespace Mantid::Algorithms {
 
using namespace Kernel;
using namespace API;
using namespace DataObjects;
using namespace HistogramData;
using namespace Indexing;
 
DECLARE_ALGORITHM(CreateWorkspace)
 
 
void CreateWorkspace::init() {
 
  std::vector<std::string> unitOptions = UnitFactory::Instance().getKeys();
  unitOptions.emplace_back("SpectraNumber");
  unitOptions.emplace_back("Text");
 
  declareProperty(std::make_unique<WorkspaceProperty<>>("OutputWorkspace", "", Direction::Output),
                  "Name to be given to the created workspace.");
 
  auto required = std::make_shared<MandatoryValidator<std::vector<double>>>();
  declareProperty(std::make_unique<ArrayProperty<double>>("DataX", required), "X-axis data values for workspace.");
  declareProperty(std::make_unique<ArrayProperty<double>>("DataY", required),
                  "Y-axis data values for workspace (measures).");
  declareProperty(std::make_unique<ArrayProperty<double>>("DataE"), "Error values for workspace.");
  declareProperty(std::make_unique<PropertyWithValue<int>>("NSpec", 1), "Number of spectra to divide data into.");
  declareProperty("UnitX", "", "The unit to assign to the XAxis");
 
  declareProperty("VerticalAxisUnit", "SpectraNumber", std::make_shared<StringListValidator>(unitOptions),
                  "The unit to assign to the second Axis (leave blank for "
                  "default Spectra number)");
  declareProperty(std::make_unique<ArrayProperty<std::string>>("VerticalAxisValues"), "Values for the VerticalAxis.");
 
  declareProperty(std::make_unique<PropertyWithValue<bool>>("Distribution", false),
                  "Whether OutputWorkspace should be marked as a distribution.");
  declareProperty("YUnitLabel", "", "Label for Y Axis");
 
  declareProperty("WorkspaceTitle", "", "Title for Workspace");
 
  declareProperty(
      std::make_unique<WorkspaceProperty<>>("ParentWorkspace", "", Direction::Input, PropertyMode::Optional),
      "Name of a parent workspace.");
  declareProperty(std::make_unique<ArrayProperty<double>>("Dx"), "X error values for workspace (optional).");
  std::vector<std::string> propOptions{Parallel::toString(Parallel::StorageMode::Cloned),
                                       Parallel::toString(Parallel::StorageMode::Distributed),
                                       Parallel::toString(Parallel::StorageMode::MasterOnly)};
  declareProperty("ParallelStorageMode", Parallel::toString(Parallel::StorageMode::Cloned),
                  std::make_shared<StringListValidator>(propOptions),
                  "The parallel storage mode of the output workspace for MPI builds");
  setPropertySettings("ParallelStorageMode", std::make_unique<InvisibleProperty>());
}
 
std::map<std::string, std::string> CreateWorkspace::validateInputs() {
  std::map<std::string, std::string> issues;
 
  const std::string vUnit = getProperty("VerticalAxisUnit");
  const std::vector<std::string> vAxis = getProperty("VerticalAxisValues");
 
  if (vUnit == "SpectraNumber" && !vAxis.empty())
    issues["VerticalAxisValues"] = "Axis values cannot be provided when using a spectra axis";
 
  return issues;
}
 
void CreateWorkspace::exec() {
  // Contortions to get at the vector in the property without copying it
  const Property *const dataXprop = getProperty("DataX");
  const Property *const dataYprop = getProperty("DataY");
  const Property *const dataEprop = getProperty("DataE");
  const Property *const errorDxprop = getProperty("Dx");
 
  const auto xCheck = dynamic_cast<const ArrayProperty<double> *>(dataXprop);
  if (!xCheck)
    throw std::invalid_argument("DataX cannot be casted to a double vector");
  const std::vector<double> &dataX = *xCheck;
 
  const auto yCheck = dynamic_cast<const ArrayProperty<double> *>(dataYprop);
  if (!yCheck)
    throw std::invalid_argument("DataY cannot be casted to a double vector");
  const std::vector<double> &dataY = *yCheck;
 
  const auto eCheck = dynamic_cast<const ArrayProperty<double> *>(dataEprop);
  if (!eCheck)
    throw std::invalid_argument("DataE cannot be casted to a double vector");
  const std::vector<double> &dataE = *eCheck;
 
  const auto dxCheck = dynamic_cast<const ArrayProperty<double> *>(errorDxprop);
  if (!dxCheck)
    throw std::invalid_argument("Dx cannot be casted to a double vector");
  const std::vector<double> &dX = *dxCheck;
 
  const int nSpec = getProperty("NSpec");
  const std::string xUnit = getProperty("UnitX");
  const std::string vUnit = getProperty("VerticalAxisUnit");
  const std::vector<std::string> vAxis = getProperty("VerticalAxisValues");
 
  // Verify the size of the vertical axis.
  const auto vAxisSize = static_cast<int>(vAxis.size());
  if (vUnit != "SpectraNumber") {
    // In the case of numerical axis, the vertical axis can represent either
    // point data or bin edges.
    if ((vUnit == "Text" && vAxisSize != nSpec) || (vAxisSize != nSpec && vAxisSize != nSpec + 1)) {
      throw std::invalid_argument("The number of vertical axis values doesn't "
                                  "match the number of histograms.");
    }
  }
 
  // Verify length of vectors makes sense with NSpec
  if ((dataY.size() % nSpec) != 0) {
    throw std::invalid_argument("Length of DataY must be divisible by NSpec");
  }
  const std::size_t ySize = dataY.size() / nSpec;
 
  // Check whether the X values provided are to be re-used for (are common to)
  // every spectrum
  const bool commonX(dataX.size() == ySize || dataX.size() == ySize + 1);
 
  std::size_t xSize{dataX.size()};
  HistogramBuilder histogramBuilder;
  if (commonX) {
    histogramBuilder.setX(dataX);
  } else {
    if (xSize % nSpec != 0) {
      throw std::invalid_argument("Length of DataX must be divisible by NSpec");
    }
    xSize /= nSpec;
    histogramBuilder.setX(xSize);
  }
  histogramBuilder.setY(ySize);
 
  if (!dX.empty()) {
    if (dX.size() != dataY.size())
      throw std::runtime_error("Dx must have the same size as DataY");
    histogramBuilder.setDx(ySize);
  }
 
  histogramBuilder.setDistribution(getProperty("Distribution"));
  auto histogram = histogramBuilder.build();
 
  const bool dataE_provided = !dataE.empty();
  if (dataE_provided && dataY.size() != dataE.size()) {
    throw std::runtime_error("DataE (if provided) must be the same size as DataY");
  }
 
  // Create the OutputWorkspace
  MatrixWorkspace_const_sptr parentWS = getProperty("ParentWorkspace");
  MatrixWorkspace_sptr outputWS;
  if (parentWS) {
    outputWS = create<HistoWorkspace>(*parentWS, nSpec, histogram);
  } else {
    auto storageMode = Parallel::fromString(getProperty("ParallelStorageMode"));
    IndexInfo indexInfo(nSpec, storageMode, communicator());
    outputWS = create<Workspace2D>(indexInfo, histogram);
  }
 
  Progress progress(this, 0.0, 1.0, nSpec);
  const auto &indexInfo = outputWS->indexInfo();
 
  PARALLEL_FOR_IF(Kernel::threadSafe(*outputWS))
  for (int i = 0; i < nSpec; i++) {
    PARALLEL_START_INTERRUPT_REGION
 
    // In an MPI run the global index i is not necessarily on this rank, i.e.,
    // there might not be a corrsponding workspace index.
    const auto localIndices = indexInfo.makeIndexSet({static_cast<GlobalSpectrumIndex>(i)});
    if (localIndices.empty())
      continue;
 
    const std::vector<double>::difference_type xStart = i * xSize;
    const std::vector<double>::difference_type xEnd = xStart + xSize;
    const std::vector<double>::difference_type yStart = i * ySize;
    const std::vector<double>::difference_type yEnd = yStart + ySize;
    auto local_i = localIndices[0];
 
    // Just set the pointer if common X bins. Otherwise, copy in the right chunk
    // (as we do for Y).
    if (!commonX)
      outputWS->mutableX(local_i).assign(dataX.begin() + xStart, dataX.begin() + xEnd);
 
    outputWS->mutableY(local_i).assign(dataY.begin() + yStart, dataY.begin() + yEnd);
 
    if (dataE_provided)
      outputWS->mutableE(local_i).assign(dataE.begin() + yStart, dataE.begin() + yEnd);
 
    if (!dX.empty())
      outputWS->mutableDx(local_i).assign(dX.begin() + yStart, dX.begin() + yEnd);
 
    progress.report();
    PARALLEL_END_INTERRUPT_REGION
  }
  PARALLEL_CHECK_INTERRUPT_REGION
 
  // Set the Unit of the X Axis
  try {
    outputWS->getAxis(0)->unit() = UnitFactory::Instance().create(xUnit);
  } catch (Exception::NotFoundError &) {
    outputWS->getAxis(0)->unit() = UnitFactory::Instance().create("Label");
    Unit_sptr unit = outputWS->getAxis(0)->unit();
    std::shared_ptr<Units::Label> label = std::dynamic_pointer_cast<Units::Label>(unit);
    label->setLabel(xUnit, xUnit);
  }
 
  // Populate the VerticalAxis. A spectra one is there by default with a 1->N
  // mapping
  if (vUnit != "SpectraNumber") {
    if (vUnit == "Text") {
      auto newAxis = std::make_unique<TextAxis>(vAxis.size());
      auto newAxisRaw = newAxis.get();
      outputWS->replaceAxis(1, std::move(newAxis));
      for (size_t i = 0; i < vAxis.size(); i++) {
        newAxisRaw->setLabel(i, vAxis[i]);
      }
    } else {
      std::unique_ptr<NumericAxis> newAxis(nullptr);
      if (vAxisSize == nSpec)
        newAxis = std::make_unique<NumericAxis>(vAxisSize); // treat as points
      else if (vAxisSize == nSpec + 1)
        newAxis = std::make_unique<BinEdgeAxis>(vAxisSize); // treat as bin edges
      else
        throw std::range_error("Invalid vertical axis length. It must be the "
                               "same length as NSpec or 1 longer.");
      auto newAxisRaw = newAxis.get();
      newAxis->unit() = UnitFactory::Instance().create(vUnit);
      outputWS->replaceAxis(1, std::move(newAxis));
      for (size_t i = 0; i < vAxis.size(); i++) {
        try {
          newAxisRaw->setValue(i, boost::lexical_cast<double, std::string>(vAxis[i]));
        } catch (boost::bad_lexical_cast &) {
          throw std::invalid_argument("CreateWorkspace - YAxisValues property "
                                      "could not be converted to a double.");
        }
      }
    }
  }
 
  // Set Y Unit label
  if (!parentWS || !getPropertyValue("YUnitLabel").empty()) {
    outputWS->setYUnitLabel(getProperty("YUnitLabel"));
  }
 
  // Set Workspace Title
  if (!parentWS || !getPropertyValue("WorkspaceTitle").empty()) {
    outputWS->setTitle(getProperty("WorkspaceTitle"));
  }
 
  // Set OutputWorkspace property
  setProperty("OutputWorkspace", outputWS);
}
 
Parallel::ExecutionMode
CreateWorkspace::getParallelExecutionMode(const std::map<std::string, Parallel::StorageMode> &storageModes) const {
  const auto storageMode = Parallel::fromString(getProperty("ParallelStorageMode"));
  if (!storageModes.empty())
    if (storageModes.begin()->second != storageMode)
      throw std::invalid_argument("Input workspace storage mode differs from "
                                  "requested output workspace storage mode.");
  return Parallel::getCorrespondingExecutionMode(storageMode);
}
 
} // namespace Mantid::Algorithms