ConvertToMDMinMaxGlobal.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/ConvertToMDMinMaxGlobal.h"
 
#include "MantidAPI/HistogramValidator.h"
#include "MantidAPI/InstrumentValidator.h"
#include "MantidAPI/Run.h"
#include "MantidAPI/Sample.h"
#include "MantidAPI/SpectrumInfo.h"
#include "MantidAPI/WorkspaceUnitValidator.h"
#include "MantidDataObjects/EventWorkspace.h"
#include "MantidGeometry/Crystal/OrientedLattice.h"
#include "MantidGeometry/Instrument.h"
#include "MantidKernel/ArrayProperty.h"
#include "MantidKernel/CompositeValidator.h"
#include "MantidKernel/ListValidator.h"
#include "MantidKernel/TimeSeriesProperty.h"
#include "MantidKernel/VisibleWhenProperty.h"
#include "MantidMDAlgorithms/ConvToMDSelector.h"
 
#include <tuple>
 
using namespace Mantid;
using namespace Mantid::Kernel;
using namespace Mantid::API;
using namespace Mantid::DataObjects;
 
namespace Mantid::MDAlgorithms {
 
// Register the algorithm into the AlgorithmFactory
DECLARE_ALGORITHM(ConvertToMDMinMaxGlobal)
 
 
const std::string ConvertToMDMinMaxGlobal::name() const { return "ConvertToMDMinMaxGlobal"; }
 
int ConvertToMDMinMaxGlobal::version() const { return 1; }
 
const std::string ConvertToMDMinMaxGlobal::category() const { return "MDAlgorithms\\Creation"; }
 
void ConvertToMDMinMaxGlobal::init() {
  auto ws_valid = std::make_shared<CompositeValidator>();
  ws_valid->add<InstrumentValidator>();
  // the validator which checks if the workspace has axis and any units
  ws_valid->add<WorkspaceUnitValidator>("");
  // histogram needed by ConvertUnits
  ws_valid->add<HistogramValidator>();
  declareProperty(
      std::make_unique<WorkspaceProperty<MatrixWorkspace>>("InputWorkspace", "", Direction::Input, ws_valid),
      "An input Matrix Workspace (Workspace2D or Event workspace) ");
 
  std::vector<std::string> Q_modes = MDAlgorithms::MDTransfFactory::Instance().getKeys();
  // something to do with different moments of time when algorithm or test loads
  // library. To avoid empty factory always do this.
  if (Q_modes.empty())
    Q_modes.assign(1, "ERROR IN LOADING Q-converters");
 
  declareProperty("QDimensions", Q_modes[0], std::make_shared<StringListValidator>(Q_modes),
                  "String, describing MD-analysis modes, this algorithm can process. "
                  "There are 3 modes currently available and described in details on"
                  "*MD Transformation factory* page. "
                  "The modes names are **CopyToMD**, **|Q|** and **Q3D**",
                  Direction::InOut);
  std::vector<std::string> dE_modes = Kernel::DeltaEMode::availableTypes();
  declareProperty("dEAnalysisMode", dE_modes[Kernel::DeltaEMode::Direct],
                  std::make_shared<StringListValidator>(dE_modes),
                  "You can analyze neutron energy transfer in **Direct**, "
                  "**Indirect** or **Elastic** mode. "
                  "The analysis mode has to correspond to experimental set up. "
                  "Selecting inelastic mode increases "
                  "the number of the target workspace dimensions by one. See "
                  "*MD Transformation factory* for further details.",
                  Direction::InOut);
 
  setPropertySettings("dEAnalysisMode",
                      std::make_unique<VisibleWhenProperty>("QDimensions", IS_NOT_EQUAL_TO, "CopyToMD"));
 
  std::vector<std::string> TargFrames{"AutoSelect", "Q", "HKL"};
  declareProperty("Q3DFrames", "AutoSelect", std::make_shared<StringListValidator>(TargFrames),
                  "What will be the Q-dimensions of the output workspace in **Q3D** case?"
                  "  **AutoSelect**: **Q** by default, **HKL** if sample has a UB matrix."
                  "  **Q** - momentum in inverse angstroms. Can be used for both "
                  "laboratory or sample frame."
                  "  **HKL** - reciprocal lattice units");
 
  setPropertySettings("Q3DFrames", std::make_unique<VisibleWhenProperty>("QDimensions", IS_EQUAL_TO, "Q3D"));
 
  declareProperty(std::make_unique<ArrayProperty<std::string>>("OtherDimensions", Direction::Input),
                  "List(comma separated) of additional to **Q** and **DeltaE** variables "
                  "which form additional "
                  "(orthogonal) to **Q** dimensions in the target workspace (e.g. "
                  "Temperature or Magnetic field). "
                  "These variables had to be logged during experiment and the names of "
                  "these variables have to coincide "
                  "with the log names for the records of these variables in the source "
                  "workspace.");
 
  declareProperty(std::make_unique<ArrayProperty<double>>("MinValues", Direction::Output));
  declareProperty(std::make_unique<ArrayProperty<double>>("MaxValues", Direction::Output));
}
 
//----------------------------------------------------------------------------------------------
void ConvertToMDMinMaxGlobal::exec() {
  std::vector<double> MinValues, MaxValues;
  std::string QDimension = getPropertyValue("QDimensions");
  std::string GeometryMode = getPropertyValue("dEAnalysisMode");
  std::string Q3DFrames = getPropertyValue("Q3DFrames");
  std::vector<std::string> OtherDimensions = getProperty("OtherDimensions");
 
  MatrixWorkspace_sptr ws = getProperty("InputWorkspace"), wstemp;
  DataObjects::EventWorkspace_sptr evWS;
 
  if (QDimension == "CopyToMD") {
    const auto [xmin, xmax] = ws->getXMinMax();
    MinValues.emplace_back(xmin);
    MaxValues.emplace_back(xmax);
  } else // need to calculate the appropriate q values
  {
    double qmax, deltaEmax, deltaEmin;
    auto conv = createChildAlgorithm("ConvertUnits", 0.0, 0.9);
    conv->setProperty<MatrixWorkspace_sptr>("InputWorkspace", ws);
    conv->setProperty<MatrixWorkspace_sptr>("OutputWorkspace", wstemp);
    // Calculate maxumum momentum transfer Q
    if (GeometryMode == "Elastic") {
      conv->setProperty("Target", "Momentum");
      conv->setProperty("Emode", "Elastic");
      conv->executeAsChildAlg();
 
      wstemp = conv->getProperty("OutputWorkspace");
      evWS = std::dynamic_pointer_cast<Mantid::DataObjects::EventWorkspace>(wstemp);
      if (evWS)
        qmax = evWS->getTofMax() * 2; // assumes maximum scattering angle 180 degrees
      else
        qmax = wstemp->getXMax() * 2.; // assumes maximum scattering angle 180 degrees
    } else                             // inelastic
    {
      conv->setProperty("Target", "DeltaE");
      conv->setProperty("Emode", GeometryMode);
      conv->executeAsChildAlg();
      wstemp = conv->getProperty("OutputWorkspace");
      evWS = std::dynamic_pointer_cast<Mantid::DataObjects::EventWorkspace>(wstemp);
      if (evWS) {
        deltaEmin = evWS->getTofMin();
        deltaEmax = evWS->getTofMax();
      } else {
        std::tie(deltaEmin, deltaEmax) = wstemp->getXMinMax();
      }
 
      // Deal with nonphysical energies - conversion to DeltaE yields +-DBL_MAX
      if (deltaEmin < -DBL_MAX / 2)
        deltaEmin = -deltaEmax;
      if (deltaEmax > DBL_MAX / 2)
        deltaEmax = -deltaEmin;
 
      // Conversion constant for E->k. k(A^-1) = sqrt(energyToK*E(meV))
      const double energyToK = 8.0 * M_PI * M_PI * PhysicalConstants::NeutronMass * PhysicalConstants::meV * 1e-20 /
                               (PhysicalConstants::h * PhysicalConstants::h);
      if (GeometryMode == "Direct") {
        const auto Ei = ws->run().getPropertyValueAsType<double>("Ei");
        qmax = std::sqrt(energyToK * Ei) + std::sqrt(energyToK * (Ei - deltaEmin));
      } else // indirect
      {
        double Ef = -DBL_MAX, Eftemp = Ef;
        const auto &pmap = ws->constInstrumentParameters();
        const auto &specInfo = ws->spectrumInfo();
        for (size_t i = 0; i < ws->getNumberHistograms(); i++) {
          if (!specInfo.hasDetectors(i))
            continue;
          const auto &det = specInfo.detector(i);
          const auto &par = pmap.getRecursive(det.getComponentID(), "eFixed");
          Eftemp = (par) ? par->value<double>() : Eftemp;
          Ef = (Eftemp > Ef) ? Eftemp : Ef;
          if (Ef <= 0)
            throw std::runtime_error("Could not find a fixed final energy for "
                                     "indirect geometry instrument.");
        }
        qmax = std::sqrt(energyToK * Ef) + std::sqrt(energyToK * (Ef + deltaEmax));
      }
    }
    // Calculate limits from qmax
    if (QDimension == "|Q|") {
      MinValues.emplace_back(0.);
      MaxValues.emplace_back(qmax);
    } else // Q3D
    {
      // Q in angstroms
      if ((Q3DFrames == "Q") || ((Q3DFrames == "AutoSelect") && (!ws->sample().hasOrientedLattice()))) {
        MinValues.emplace_back(-qmax);
        MinValues.emplace_back(-qmax);
        MinValues.emplace_back(-qmax);
        MaxValues.emplace_back(qmax);
        MaxValues.emplace_back(qmax);
        MaxValues.emplace_back(qmax);
      } else // HKL
      {
        if (!ws->sample().hasOrientedLattice()) {
          g_log.error() << "Sample has no oriented lattice\n";
          throw std::invalid_argument("No UB set");
        }
        Mantid::Geometry::OrientedLattice ol = ws->sample().getOrientedLattice();
        qmax /= (2. * M_PI);
        MinValues.emplace_back(-qmax * ol.a());
        MinValues.emplace_back(-qmax * ol.b());
        MinValues.emplace_back(-qmax * ol.c());
        MaxValues.emplace_back(qmax * ol.a());
        MaxValues.emplace_back(qmax * ol.b());
        MaxValues.emplace_back(qmax * ol.c());
      }
    }
 
    // Push deltaE if necessary
    if (GeometryMode != "Elastic") {
      MinValues.emplace_back(deltaEmin);
      MaxValues.emplace_back(deltaEmax);
    }
  }
 
  for (auto &OtherDimension : OtherDimensions) {
    if (!ws->run().hasProperty(OtherDimension)) {
      g_log.error() << "The workspace does not have a property " << OtherDimension << '\n';
      throw std::invalid_argument("Property not found. Please see error log.");
    }
    Kernel::Property *pProperty = (ws->run().getProperty(OtherDimension));
    auto *p = dynamic_cast<TimeSeriesProperty<double> *>(pProperty);
    if (p) {
      MinValues.emplace_back(p->getStatistics().minimum);
      MaxValues.emplace_back(p->getStatistics().maximum);
    } else // it may be not a time series property but just number property
    {
      auto *property = dynamic_cast<Kernel::PropertyWithValue<double> *>(pProperty);
      if (!property) {
        std::string ERR = " Can not interpret property, used as dimension.\n Property: " + OtherDimension +
                          " is neither a time series (run) property nor "
                          "a property with value<double>";
        throw(std::invalid_argument(ERR));
      }
      double val = *property;
      MinValues.emplace_back(val);
      MaxValues.emplace_back(val);
    }
  }
 
  setProperty("MinValues", MinValues);
  setProperty("MaxValues", MaxValues);
}
 
} // namespace Mantid::MDAlgorithms