SortHKL.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/SortHKL.h"
#include "MantidAPI/AnalysisDataService.h"
#include "MantidAPI/FileProperty.h"
#include "MantidAPI/Sample.h"
#include "MantidAPI/TableRow.h"
#include "MantidAPI/TextAxis.h"
#include "MantidAPI/WorkspaceFactory.h"
#include "MantidDataObjects/Peak.h"
#include "MantidDataObjects/PeaksWorkspace.h"
#include "MantidDataObjects/TableWorkspace.h"
#include "MantidDataObjects/Workspace2D.h"
#include "MantidGeometry/Crystal/OrientedLattice.h"
#include "MantidGeometry/Crystal/PointGroupFactory.h"
#include "MantidKernel/ListValidator.h"
#include "MantidKernel/UnitFactory.h"
#include "MantidKernel/Utils.h"
 
#include <cmath>
#include <fstream>
#include <numeric>
 
using namespace Mantid::Geometry;
using namespace Mantid::DataObjects;
using namespace Mantid::Kernel;
using namespace Mantid::API;
using namespace Mantid::Crystal::PeakStatisticsTools;
 
namespace Mantid::Crystal {
 
// Register the algorithm into the AlgorithmFactory
DECLARE_ALGORITHM(SortHKL)
 
SortHKL::SortHKL() : m_pointGroups(getAllPointGroups()), m_refConds(getAllReflectionConditions()) {}
 
SortHKL::~SortHKL() = default;
 
void SortHKL::init() {
  declareProperty(std::make_unique<WorkspaceProperty<PeaksWorkspace>>("InputWorkspace", "", Direction::Input),
                  "An input PeaksWorkspace with an instrument.");
 
  /* TODO: These two properties with string lists keep appearing -
   * Probably there should be a dedicated Property type or validator. */
  std::vector<std::string> pgOptions;
  pgOptions.reserve(2 * m_pointGroups.size() + 5);
  std::transform(m_pointGroups.cbegin(), m_pointGroups.cend(), std::back_inserter(pgOptions),
                 [](const auto &group) { return group->getSymbol(); });
  std::transform(m_pointGroups.cbegin(), m_pointGroups.cend(), std::back_inserter(pgOptions),
                 [](const auto &group) { return group->getName(); });
  // Scripts may have Orthorhombic misspelled from past bug in PointGroupFactory
  pgOptions.emplace_back("222 (Orthorombic)");
  pgOptions.emplace_back("mm2 (Orthorombic)");
  pgOptions.emplace_back("2mm (Orthorombic)");
  pgOptions.emplace_back("m2m (Orthorombic)");
  pgOptions.emplace_back("mmm (Orthorombic)");
  declareProperty("PointGroup", pgOptions[0], std::make_shared<StringListValidator>(pgOptions),
                  "Which point group applies to this crystal?");
 
  std::vector<std::string> centeringOptions;
  centeringOptions.reserve(2 * m_refConds.size());
  std::transform(m_refConds.cbegin(), m_refConds.cend(), std::back_inserter(centeringOptions),
                 [](const auto &condition) { return condition->getSymbol(); });
  std::transform(m_refConds.cbegin(), m_refConds.cend(), std::back_inserter(centeringOptions),
                 [](const auto &condition) { return condition->getName(); });
  declareProperty("LatticeCentering", centeringOptions[0], std::make_shared<StringListValidator>(centeringOptions),
                  "Appropriate lattice centering for the peaks.");
 
  declareProperty(std::make_unique<WorkspaceProperty<PeaksWorkspace>>("OutputWorkspace", "", Direction::Output),
                  "Output PeaksWorkspace");
  declareProperty("OutputChi2", 0.0, "Chi-square is available as output", Direction::Output);
  declareProperty(
      std::make_unique<WorkspaceProperty<ITableWorkspace>>("StatisticsTable", "StatisticsTable", Direction::Output),
      "An output table workspace for the statistics of the peaks.");
  declareProperty(std::make_unique<PropertyWithValue<std::string>>("RowName", "Overall", Direction::Input),
                  "name of row");
  declareProperty("Append", false,
                  "Append to output table workspace if true.\n"
                  "If false, new output table workspace (default).");
  const std::vector<std::string> equivTypes{"Mean", "Median"};
  declareProperty("EquivalentIntensities", equivTypes.front(), std::make_shared<StringListValidator>(equivTypes),
                  "Replace intensities by mean(default), "
                  "or median.");
  declareProperty(std::make_unique<PropertyWithValue<double>>("SigmaCritical", 3.0, Direction::Input),
                  "Removes peaks whose intensity deviates more than "
                  "SigmaCritical from the mean (or median).");
  declareProperty(std::make_unique<WorkspaceProperty<MatrixWorkspace>>("EquivalentsWorkspace", "EquivalentIntensities",
                                                                       Direction::Output),
                  "Output Equivalent Intensities");
  declareProperty("WeightedZScore", false,
                  "Use weighted ZScore if true.\n"
                  "If false, standard ZScore (default).");
}
 
void SortHKL::exec() {
  PeaksWorkspace_sptr inputPeaksWorkspace = getProperty("InputWorkspace");
 
  const std::vector<Peak> &inputPeaks = inputPeaksWorkspace->getPeaks();
  std::vector<Peak> peaks = getNonZeroPeaks(inputPeaks);
 
  if (peaks.empty()) {
    g_log.warning() << "Number of peaks should not be 0 for SortHKL.\n";
    return;
  }
 
  UnitCell cell = inputPeaksWorkspace->sample().getOrientedLattice();
 
  UniqueReflectionCollection uniqueReflections = getUniqueReflections(peaks, cell);
  std::string equivalentIntensities = getPropertyValue("EquivalentIntensities");
  double sigmaCritical = getProperty("SigmaCritical");
  bool weightedZ = getProperty("WeightedZScore");
 
  MatrixWorkspace_sptr UniqWksp = Mantid::API::WorkspaceFactory::Instance().create(
      "Workspace2D", uniqueReflections.getReflections().size(), 20, 20);
  int counter = 0;
  size_t maxPeaks = 0;
  auto tAxis = std::make_unique<TextAxis>(uniqueReflections.getReflections().size());
  UniqWksp->getAxis(0)->unit() = UnitFactory::Instance().create("Wavelength");
  for (const auto &unique : uniqueReflections.getReflections()) {
    /* Since all possible unique reflections are explored
     * there may be 0 observations for some of them.
     * In that case, nothing can be done.*/
 
    if (unique.second.count() > 2) {
      tAxis->setLabel(counter, "   " + unique.second.getHKL().toString());
      auto &UniqX = UniqWksp->mutableX(counter);
      auto &UniqY = UniqWksp->mutableY(counter);
      auto &UniqE = UniqWksp->mutableE(counter);
      counter++;
      auto wavelengths = unique.second.getWavelengths();
      auto intensities = unique.second.getIntensities();
      g_log.debug() << "HKL " << unique.second.getHKL() << "\n";
      g_log.debug() << "Intensities ";
      for (const auto &e : intensities)
        g_log.debug() << e << "  ";
      g_log.debug() << "\n";
      std::vector<double> zScores;
      if (!weightedZ) {
        zScores = Kernel::getZscore(intensities);
      } else {
        auto sigmas = unique.second.getSigmas();
        zScores = Kernel::getWeightedZscore(intensities, sigmas);
      }
 
      if (zScores.size() > maxPeaks)
        maxPeaks = zScores.size();
      // Possibly remove outliers.
      auto outliersRemoved = unique.second.removeOutliers(sigmaCritical, weightedZ);
 
      auto intensityStatistics =
          Kernel::getStatistics(outliersRemoved.getIntensities(), StatOptions::Mean | StatOptions::Median);
 
      g_log.debug() << "Mean = " << intensityStatistics.mean << "  Median = " << intensityStatistics.median << "\n";
      // sort wavelengths & intensities
      for (size_t i = 0; i < wavelengths.size(); i++) {
        size_t i0 = i;
        for (size_t j = i + 1; j < wavelengths.size(); j++) {
          if (wavelengths[j] < wavelengths[i0]) // Change was here!
          {
            i0 = j;
          }
        }
        double temp = wavelengths[i0];
        wavelengths[i0] = wavelengths[i];
        wavelengths[i] = temp;
        temp = intensities[i0];
        intensities[i0] = intensities[i];
        intensities[i] = temp;
      }
      g_log.debug() << "Zscores ";
      for (size_t i = 0; i < std::min(zScores.size(), static_cast<size_t>(20)); ++i) {
        UniqX[i] = wavelengths[i];
        UniqY[i] = intensities[i];
        if (zScores[i] > sigmaCritical)
          UniqE[i] = intensities[i];
        else if (equivalentIntensities == "Mean")
          UniqE[i] = intensityStatistics.mean - intensities[i];
        else
          UniqE[i] = intensityStatistics.median - intensities[i];
        g_log.debug() << zScores[i] << "  ";
      }
      g_log.debug() << "\n";
    }
  }
 
  if (counter > 0) {
    MatrixWorkspace_sptr UniqWksp2 =
        Mantid::API::WorkspaceFactory::Instance().create("Workspace2D", counter, maxPeaks, maxPeaks);
    for (int64_t i = 0; i < counter; ++i) {
      auto &outSpec = UniqWksp2->getSpectrum(i);
      const auto &inSpec = UniqWksp->getSpectrum(i);
      outSpec.setHistogram(inSpec.histogram());
      // Copy the spectrum number/detector IDs
      outSpec.copyInfoFrom(inSpec);
    }
    UniqWksp2->replaceAxis(1, std::move(tAxis));
    setProperty("EquivalentsWorkspace", UniqWksp2);
  } else {
    setProperty("EquivalentsWorkspace", UniqWksp);
  }
 
  PeaksStatistics peaksStatistics(uniqueReflections, equivalentIntensities, sigmaCritical, weightedZ);
 
  // Store the statistics for output.
  const std::string tableName = getProperty("StatisticsTable");
  ITableWorkspace_sptr statisticsTable = getStatisticsTable(tableName);
  insertStatisticsIntoTable(statisticsTable, peaksStatistics);
 
  // Store all peaks that were used to calculate statistics.
 
  PeaksWorkspace_sptr outputPeaksWorkspace = getOutputPeaksWorkspace(inputPeaksWorkspace);
 
  std::vector<Peak> &originalOutputPeaks = outputPeaksWorkspace->getPeaks();
  originalOutputPeaks.swap(peaksStatistics.m_peaks);
 
  sortOutputPeaksByHKL(outputPeaksWorkspace);
 
  setProperty("OutputWorkspace", outputPeaksWorkspace);
  setProperty("OutputChi2", peaksStatistics.m_chiSquared);
  setProperty("StatisticsTable", statisticsTable);
  AnalysisDataService::Instance().addOrReplace(tableName, statisticsTable);
}
 
std::vector<Peak> SortHKL::getNonZeroPeaks(const std::vector<Peak> &inputPeaks) const {
  std::vector<Peak> peaks;
  peaks.reserve(inputPeaks.size());
 
  std::remove_copy_if(inputPeaks.begin(), inputPeaks.end(), std::back_inserter(peaks), [](const Peak &peak) {
    return peak.getIntensity() <= 0.0 || peak.getSigmaIntensity() <= 0.0 || peak.getIntMNP() != V3D(0, 0, 0) ||
           peak.getHKL() == V3D(0, 0, 0);
  });
 
  return peaks;
}
 
UniqueReflectionCollection SortHKL::getUniqueReflections(const std::vector<Peak> &peaks, const UnitCell &cell) const {
  ReflectionCondition_sptr centering = getCentering();
  PointGroup_sptr pointGroup = getPointgroup();
 
  std::pair<double, double> dLimits = getDLimits(peaks, cell);
 
  UniqueReflectionCollection reflections(cell, dLimits, pointGroup, centering);
  reflections.addObservations(peaks);
 
  return reflections;
}
 
ReflectionCondition_sptr SortHKL::getCentering() const {
  ReflectionCondition_sptr centering = std::make_shared<ReflectionConditionPrimitive>();
 
  const std::string refCondName = getPropertyValue("LatticeCentering");
  const auto found = std::find_if(m_refConds.crbegin(), m_refConds.crend(),
                                  [refCondName](const auto &condition) { return condition->getName() == refCondName; });
  if (found != m_refConds.crend()) {
    centering = *found;
  }
 
  return centering;
}
 
PointGroup_sptr SortHKL::getPointgroup() const {
  PointGroup_sptr pointGroup = PointGroupFactory::Instance().createPointGroup("-1");
 
  std::string pointGroupName = getPropertyValue("PointGroup");
  size_t pos = pointGroupName.find("Orthorombic");
  if (pos != std::string::npos) {
    g_log.warning() << "Orthorhomic is misspelled in your script.\n";
    pointGroupName.replace(pos, 11, "Orthorhombic");
    g_log.warning() << "Please correct to " << pointGroupName << ".\n";
  }
  const auto found = std::find_if(m_pointGroups.crbegin(), m_pointGroups.crend(),
                                  [&pointGroupName](const auto &group) { return group->getName() == pointGroupName; });
  if (found != m_pointGroups.crend()) {
    pointGroup = *found;
  }
 
  return pointGroup;
}
 
std::pair<double, double> SortHKL::getDLimits(const std::vector<Peak> &peaks, const UnitCell &cell) const {
  auto dLimitIterators = std::minmax_element(peaks.begin(), peaks.end(), [cell](const Peak &lhs, const Peak &rhs) {
    return cell.d(lhs.getHKL()) < cell.d(rhs.getHKL());
  });
 
  return std::make_pair(cell.d((*dLimitIterators.first).getHKL()), cell.d((*dLimitIterators.second).getHKL()));
}
 
ITableWorkspace_sptr SortHKL::getStatisticsTable(const std::string &name) const {
  TableWorkspace_sptr tablews;
 
  // Init or append to a table workspace
  bool append = getProperty("Append");
  if (append && AnalysisDataService::Instance().doesExist(name)) {
    tablews = AnalysisDataService::Instance().retrieveWS<TableWorkspace>(name);
  } else {
    tablews = std::make_shared<TableWorkspace>();
    tablews->addColumn("str", "Resolution Shell");
    tablews->addColumn("int", "No. of Unique Reflections");
    tablews->addColumn("double", "Resolution Min");
    tablews->addColumn("double", "Resolution Max");
    tablews->addColumn("double", "Multiplicity");
    tablews->addColumn("double", "Mean ((I)/sd(I))");
    tablews->addColumn("double", "Rmerge");
    tablews->addColumn("double", "Rpim");
    tablews->addColumn("double", "Data Completeness");
  }
 
  return tablews;
}
 
void SortHKL::insertStatisticsIntoTable(const ITableWorkspace_sptr &table, const PeaksStatistics &statistics) const {
  if (!table) {
    throw std::runtime_error("Can't store statistics into Null-table.");
  }
 
  std::string rowName = getProperty("RowName");
  double completeness = 0.0;
  if (rowName.substr(0, 4) != "bank") {
    completeness = static_cast<double>(statistics.m_completeness);
  }
 
  // append to the table workspace
  API::TableRow newrow = table->appendRow();
 
  newrow << rowName << statistics.m_uniqueReflections << statistics.m_dspacingMin << statistics.m_dspacingMax
         << statistics.m_redundancy << statistics.m_meanIOverSigma << 100.0 * statistics.m_rMerge
         << 100.0 * statistics.m_rPim << 100.0 * completeness;
}
 
PeaksWorkspace_sptr SortHKL::getOutputPeaksWorkspace(const PeaksWorkspace_sptr &inputPeaksWorkspace) const {
  PeaksWorkspace_sptr outputPeaksWorkspace = getProperty("OutputWorkspace");
  if (outputPeaksWorkspace != inputPeaksWorkspace) {
    outputPeaksWorkspace = inputPeaksWorkspace->clone();
  }
 
  return outputPeaksWorkspace;
}
 
void SortHKL::sortOutputPeaksByHKL(const IPeaksWorkspace_sptr &outputPeaksWorkspace) {
  // Sort by HKL
  std::vector<std::pair<std::string, bool>> criteria{{"H", true}, {"K", true}, {"L", true}};
  outputPeaksWorkspace->sort(criteria);
}
 
} // namespace Mantid::Crystal