PredictFractionalPeaks.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/PredictFractionalPeaks.h"
#include "MantidAPI/Run.h"
#include "MantidAPI/Sample.h"
#include "MantidAPI/WorkspaceFactory.h"
#include "MantidDataObjects/PeaksWorkspace.h"
#include "MantidGeometry/Crystal/BasicHKLFilters.h"
#include "MantidGeometry/Crystal/HKLGenerator.h"
#include "MantidGeometry/Crystal/OrientedLattice.h"
#include "MantidGeometry/Crystal/ReflectionCondition.h"
#include "MantidGeometry/Instrument/Goniometer.h"
#include "MantidGeometry/Objects/InstrumentRayTracer.h"
#include "MantidKernel/ArrayLengthValidator.h"
#include "MantidKernel/ArrayProperty.h"
#include "MantidKernel/EnabledWhenProperty.h"
#include "MantidKernel/ListValidator.h"
#include "MantidKernel/WarningSuppressions.h"
 
#include <boost/iterator/iterator_facade.hpp>
#include <boost/math/special_functions/round.hpp>
 
using Mantid::API::Algorithm;
using Mantid::API::IPeaksWorkspace_sptr;
using Mantid::API::Progress;
using Mantid::DataObjects::Peak;
using Mantid::DataObjects::Peak_uptr;
using Mantid::DataObjects::PeaksWorkspace;
using Mantid::DataObjects::PeaksWorkspace_sptr;
using Mantid::Geometry::HKLFilter;
using Mantid::Geometry::HKLFilter_uptr;
using Mantid::Geometry::HKLGenerator;
using Mantid::Geometry::Instrument_const_sptr;
using Mantid::Geometry::IPeak_uptr;
using Mantid::Geometry::OrientedLattice;
using Mantid::Geometry::ReflectionCondition_sptr;
using Mantid::Kernel::DblMatrix;
using Mantid::Kernel::V3D;
 
namespace {
 
namespace PropertyNames {
const std::string PEAKS{"Peaks"};
const std::string HOFFSET{"Hoffset"};
const std::string KOFFSET{"Koffset"};
const std::string LOFFSET{"Loffset"};
const std::string INCLUDEPEAKSINRANGE{"IncludeAllPeaksInRange"};
const std::string HMIN{"Hmin"};
const std::string HMAX{"Hmax"};
const std::string KMIN{"Kmin"};
const std::string KMAX{"Kmax"};
const std::string LMIN{"Lmin"};
const std::string LMAX{"Lmax"};
const std::string REFLECTION_COND{"ReflectionCondition"};
const std::string ON_DETECTOR{"RequirePeaksOnDetector"};
const std::string FRACPEAKS{"FracPeaks"};
} // namespace PropertyNames
 
class PeaksInRangeStrategy {
public:
  PeaksInRangeStrategy(const V3D &hklMin, const V3D &hklMax, HKLFilter *filter, const PeaksWorkspace *const inputPeaks)
      : m_hklGenerator(hklMin, hklMax), m_hklIterator(m_hklGenerator.begin()), m_hklFilter(filter),
        m_inputPeaks(inputPeaks) {
    assert(filter);
  }
 
  Progress createProgressReporter(Algorithm *const alg) const noexcept {
    return Progress(alg, 0.0, 1.0, m_hklGenerator.size());
  }
 
  void initialHKL(V3D *hkl, DblMatrix *gonioMatrix, int *runNumber) const noexcept {
    *hkl = *(m_hklGenerator.begin());
    *gonioMatrix = m_inputPeaks->run().getGoniometer().getR();
    *runNumber = m_inputPeaks->getPeak(0).getRunNumber();
  }
 
  bool nextHKL(V3D *hkl, DblMatrix *gonioMatrix, int *runNumber) noexcept {
    ++m_hklIterator;
    if (m_hklIterator != m_hklGenerator.end()) {
      if (!m_hklFilter->isAllowed(*m_hklIterator)) {
        return nextHKL(hkl, gonioMatrix, runNumber);
      } else {
        *hkl = *m_hklIterator;
        return true;
      }
    } else
      return false;
  }
 
private:
  HKLGenerator m_hklGenerator;
  HKLGenerator::const_iterator m_hklIterator;
  HKLFilter *m_hklFilter;
  const PeaksWorkspace *const m_inputPeaks;
}; // namespace
 
class PeaksFromIndexedStrategy {
public:
  explicit PeaksFromIndexedStrategy(const PeaksWorkspace *const inputPeaks)
      : m_inputPeaks{inputPeaks}, m_currentPeak{0} {}
 
  Progress createProgressReporter(Algorithm *const alg) const noexcept {
    return Progress(alg, 0.0, 1.0, m_inputPeaks->getNumberPeaks());
  }
 
  void initialHKL(V3D *hkl, DblMatrix *gonioMatrix, int *runNumber) const noexcept {
    const auto &initialPeak = m_inputPeaks->getPeak(m_currentPeak);
    *hkl = initialPeak.getHKL();
    *gonioMatrix = initialPeak.getGoniometerMatrix();
    *runNumber = initialPeak.getRunNumber();
  }
 
  bool nextHKL(V3D *hkl, DblMatrix *gonioMatrix, int *runNumber) noexcept {
    bool canContinue{true};
    m_currentPeak++;
    if (m_currentPeak < m_inputPeaks->getNumberPeaks()) {
      const auto &initialPeak = m_inputPeaks->getPeak(m_currentPeak);
      *hkl = initialPeak.getHKL();
      *gonioMatrix = initialPeak.getGoniometerMatrix();
      *runNumber = initialPeak.getRunNumber();
    } else {
      canContinue = false;
    }
 
    return canContinue;
  }
 
private:
  const PeaksWorkspace *const m_inputPeaks;
  int m_currentPeak;
};
 
std::shared_ptr<Mantid::API::IPeaksWorkspace>
createOutputWorkspace(const PeaksWorkspace &inputPeaks, const Mantid::Crystal::ModulationProperties &modulationProps) {
  using Mantid::API::WorkspaceFactory;
  auto outPeaks = WorkspaceFactory::Instance().createPeaks();
  outPeaks->setInstrument(inputPeaks.getInstrument());
  if (modulationProps.saveOnLattice) {
    auto lattice = std::make_unique<Mantid::Geometry::OrientedLattice>(inputPeaks.sample().getOrientedLattice());
    lattice->setMaxOrder(modulationProps.maxOrder);
    lattice->setCrossTerm(modulationProps.crossTerms);
    const auto &offsets = modulationProps.offsets;
    // there should be a maximum of 3 modulation vectors. Store the
    // order=(1,0,0),(0,1,0), (0,0,1) vectors
    for (const auto &offset : offsets) {
      const V3D &modVector{std::get<3>(offset)};
      const double m{std::get<0>(offset)}, n{std::get<1>(offset)}, p{std::get<2>(offset)};
      int modNum(-1);
      if (m == 1 && n == 0 && p == 0)
        modNum = 1;
      else if (m == 0 && n == 1 && p == 0)
        modNum = 2;
      else if (m == 0 && n == 0 && p == 1)
        modNum = 3;
      switch (modNum) {
      case 1:
        lattice->setModVec1(modVector);
        break;
      case 2:
        lattice->setModVec2(modVector);
        break;
      case 3:
        lattice->setModVec3(modVector);
        break;
      }
    }
    outPeaks->mutableSample().setOrientedLattice(std::move(lattice));
  }
  return outPeaks;
}
 
template <typename SearchStrategy>
IPeaksWorkspace_sptr
predictFractionalPeaks(Algorithm *const alg, const bool requirePeaksOnDetector, const PeaksWorkspace &inputPeaks,
                       const Mantid::Crystal::ModulationProperties &modulationProps, SearchStrategy searchStrategy) {
  using Mantid::Geometry::InstrumentRayTracer;
 
  const InstrumentRayTracer tracer(inputPeaks.getInstrument());
  const auto &UB = inputPeaks.sample().getOrientedLattice().getUB();
  const auto &offsets = modulationProps.offsets;
  auto outPeaks = createOutputWorkspace(inputPeaks, modulationProps);
  using PeakHash = std::array<int, 4>;
  std::vector<PeakHash> alreadyDonePeaks;
 
  const auto qConvention{Mantid::Crystal::qConventionFactor()};
  V3D currentHKL;
  DblMatrix gonioMatrix;
  int runNumber{0};
  searchStrategy.initialHKL(&currentHKL, &gonioMatrix, &runNumber);
  auto progressReporter = searchStrategy.createProgressReporter(alg);
  while (true) {
    for (const auto &mnpOffset : offsets) {
      const V3D currentIntHKL{std::round(currentHKL[0]), std::round(currentHKL[1]), std::round(currentHKL[2])};
      const V3D candidateHKL{currentIntHKL + std::get<3>(mnpOffset)};
      const V3D qLab = (gonioMatrix * UB * candidateHKL) * 2 * M_PI * qConvention;
      if (qLab[2] <= 0)
        continue;
 
      IPeak_uptr ipeak;
      try {
        ipeak = inputPeaks.createPeak(qLab);
      } catch (...) {
        // If we can't create a valid peak we have no choice but to skip
        // it
        continue;
      }
      Peak_uptr peak(static_cast<Peak *>(ipeak.release()));
      peak->setGoniometerMatrix(gonioMatrix);
      if (requirePeaksOnDetector && peak->getDetectorID() < 0)
        continue;
      GNU_DIAG_OFF("missing-braces")
      PeakHash savedPeak{runNumber, boost::math::iround(1000.0 * candidateHKL[0]),
                         boost::math::iround(1000.0 * candidateHKL[1]), boost::math::iround(1000.0 * candidateHKL[2])};
      GNU_DIAG_ON("missing-braces")
      auto it = find(alreadyDonePeaks.begin(), alreadyDonePeaks.end(), savedPeak);
      if (it == alreadyDonePeaks.end())
        alreadyDonePeaks.emplace_back(savedPeak);
      else
        continue;
 
      peak->setHKL(candidateHKL * qConvention);
      peak->setIntHKL(currentIntHKL * qConvention);
      const double m{std::get<0>(mnpOffset)}, n{std::get<1>(mnpOffset)}, p{std::get<2>(mnpOffset)};
      if (fabs(m) > 0. || fabs(n) > 0. || fabs(p) > 0.)
        peak->setIntMNP(V3D(m, n, p));
      peak->setRunNumber(runNumber);
      outPeaks->addPeak(*peak);
    }
    progressReporter.report();
    if (!searchStrategy.nextHKL(&currentHKL, &gonioMatrix, &runNumber))
      break;
  }
 
  return outPeaks;
}
 
} // namespace
 
namespace Mantid::Crystal {
 
DECLARE_ALGORITHM(PredictFractionalPeaks)
 
 
void PredictFractionalPeaks::init() {
  using API::WorkspaceProperty;
  using Geometry::getAllReflectionConditions;
  using Kernel::Direction;
  using Kernel::StringListValidator;
 
  declareProperty(std::make_unique<WorkspaceProperty<PeaksWorkspace_sptr::element_type>>(PropertyNames::PEAKS, "",
                                                                                         Direction::Input),
                  "Workspace of Peaks with orientation matrix that indexed the peaks and "
                  "instrument loaded");
 
  declareProperty(std::make_unique<Kernel::ArrayProperty<double>>(PropertyNames::HOFFSET, "-0.5,0.0,0.5"),
                  "Offset in the h direction");
  declareProperty(std::make_unique<Kernel::ArrayProperty<double>>(PropertyNames::KOFFSET, "0"),
                  "Offset in the k direction");
  declareProperty(std::make_unique<Kernel::ArrayProperty<double>>(PropertyNames::LOFFSET, "-0.5,0.5"),
                  "Offset in the h direction");
  declareProperty(PropertyNames::INCLUDEPEAKSINRANGE, false, "If false only offsets from peaks from Peaks are used");
  declareProperty(PropertyNames::HMIN, -8.0, "Minimum H value to use during search", Direction::Input);
  declareProperty(PropertyNames::HMAX, 8.0, "Maximum H value to use during search", Direction::Input);
  declareProperty(PropertyNames::KMIN, -8.0, "Minimum K value to use during search", Direction::Input);
  declareProperty(PropertyNames::KMAX, 8.0, "Maximum K value to use during search", Direction::Input);
  declareProperty(PropertyNames::LMIN, -8.0, "Minimum L value to use during search", Direction::Input);
  declareProperty(PropertyNames::LMAX, 8.0, "Maximum L value to use during search", Direction::Input);
 
  const auto &reflectionConditions = getAllReflectionConditions();
  std::vector<std::string> propOptions;
  propOptions.reserve(reflectionConditions.size() + 1);
  propOptions.emplace_back("");
  std::transform(reflectionConditions.cbegin(), reflectionConditions.cend(), std::back_inserter(propOptions),
                 [](const auto &condition) { return condition->getName(); });
  declareProperty(PropertyNames::REFLECTION_COND, "", std::make_shared<StringListValidator>(propOptions),
                  "If provided, generate a list of possible peaks from this "
                  "reflection condition and use them to predict the fractional "
                  "peaks. This option requires a range of HKL values and "
                  "implies IncludeAllPeaksInRange=true");
 
  declareProperty(PropertyNames::ON_DETECTOR, true,
                  "If true then the predicted peaks are required to hit a "
                  "detector pixel. Default=true",
                  Direction::Input);
  ModulationProperties::appendTo(this);
 
  // enable range properties if required
  using Kernel::EnabledWhenProperty;
  for (const auto &name : {PropertyNames::HMIN, PropertyNames::HMAX, PropertyNames::KMIN, PropertyNames::KMAX,
                           PropertyNames::LMIN, PropertyNames::LMAX}) {
    EnabledWhenProperty includeInRangeEqOne{PropertyNames::INCLUDEPEAKSINRANGE, Kernel::IS_EQUAL_TO, "1"};
    EnabledWhenProperty reflConditionNotEmpty{PropertyNames::REFLECTION_COND, Kernel::IS_NOT_EQUAL_TO, ""};
    setPropertySettings(name, std::make_unique<Kernel::EnabledWhenProperty>(
                                  std::move(includeInRangeEqOne), std::move(reflConditionNotEmpty), Kernel::OR));
  }
  // group offset/modulations options together
  for (const auto &name : {PropertyNames::HOFFSET, PropertyNames::KOFFSET, PropertyNames::LOFFSET}) {
    setPropertyGroup(name, "Separate Offsets");
  }
  for (const auto &name :
       {ModulationProperties::ModVector1, ModulationProperties::ModVector2, ModulationProperties::ModVector3,
        ModulationProperties::MaxOrder, ModulationProperties::CrossTerms}) {
    setPropertyGroup(name, "Modulation Vectors");
  }
  // enable/disable offsets & modulation vectors appropriately
  for (const auto &offsetName : {PropertyNames::HOFFSET, PropertyNames::KOFFSET, PropertyNames::LOFFSET}) {
    EnabledWhenProperty modVectorOneIsDefault{ModulationProperties::ModVector1, Kernel::IS_DEFAULT};
    EnabledWhenProperty modVectorTwoIsDefault{ModulationProperties::ModVector2, Kernel::IS_DEFAULT};
    EnabledWhenProperty modVectorThreeIsDefault{ModulationProperties::ModVector3, Kernel::IS_DEFAULT};
    EnabledWhenProperty modVectorOneAndTwoIsDefault{modVectorOneIsDefault, modVectorTwoIsDefault, Kernel::AND};
    setPropertySettings(offsetName,
                        std::make_unique<Kernel::EnabledWhenProperty>(std::move(modVectorOneAndTwoIsDefault),
                                                                      std::move(modVectorThreeIsDefault), Kernel::AND));
  }
  // Outputs
  declareProperty(std::make_unique<WorkspaceProperty<PeaksWorkspace_sptr::element_type>>(PropertyNames::FRACPEAKS, "",
                                                                                         Direction::Output),
                  "Workspace of Peaks with peaks with fractional h,k, and/or l values");
}
 
std::map<std::string, std::string> PredictFractionalPeaks::validateInputs() {
  std::map<std::string, std::string> helpMessages;
  const PeaksWorkspace_sptr peaks = getProperty(PropertyNames::PEAKS);
  if (peaks && peaks->getNumberPeaks() <= 0) {
    helpMessages[PropertyNames::PEAKS] = "Input workspace has no peaks.";
  }
 
  auto validateRange = [&helpMessages, this](const std::string &minName, const std::string &maxName) {
    const double min{getProperty(minName)}, max{getProperty(maxName)};
    if (max < min) {
      const std::string helpMsg = "Inconsistent " + minName + "/" + maxName + ": " + maxName + " < " + minName;
      helpMessages[minName] = helpMsg;
      helpMessages[maxName] = helpMsg;
    }
  };
  validateRange(PropertyNames::HMIN, PropertyNames::HMAX);
  validateRange(PropertyNames::KMIN, PropertyNames::KMAX);
  validateRange(PropertyNames::LMIN, PropertyNames::LMAX);
 
  // If a modulation vector is provided then maxOrder is needed
  const auto modVectors = validModulationVectors(getProperty(ModulationProperties::ModVector1),
                                                 getProperty(ModulationProperties::ModVector2),
                                                 getProperty(ModulationProperties::ModVector3));
  const int maxOrder = getProperty(ModulationProperties::MaxOrder);
  if (maxOrder == 0 && !modVectors.empty()) {
    helpMessages[ModulationProperties::MaxOrder] = "Maxorder required when specifying a modulation vector.";
  }
  return helpMessages;
}
 
void PredictFractionalPeaks::exec() {
  PeaksWorkspace_sptr inputPeaks = getProperty(PropertyNames::PEAKS);
  auto modulationInfo = getModulationInfo();
  const bool includePeaksInRange = getProperty("IncludeAllPeaksInRange");
  const V3D hklMin{getProperty(PropertyNames::HMIN), getProperty(PropertyNames::KMIN),
                   getProperty(PropertyNames::LMIN)};
  const V3D hklMax{getProperty(PropertyNames::HMAX), getProperty(PropertyNames::KMAX),
                   getProperty(PropertyNames::LMAX)};
  const std::string reflectionConditionName = getProperty(PropertyNames::REFLECTION_COND);
  const bool requirePeakOnDetector = getProperty(PropertyNames::ON_DETECTOR);
 
  IPeaksWorkspace_sptr outPeaks;
  if (includePeaksInRange || !reflectionConditionName.empty()) {
    using Mantid::Geometry::getAllReflectionConditions;
    const auto &allConditions = getAllReflectionConditions();
    const auto found = std::find_if(
        std::cbegin(allConditions), std::cend(allConditions),
        [&reflectionConditionName](const auto &condition) { return condition->getName() == reflectionConditionName; });
    using Geometry::HKLFilterCentering;
    HKLFilter_uptr filter;
    if (found != std::cend(allConditions)) {
      filter = std::make_unique<HKLFilterCentering>(*found);
    } else {
      using Mantid::Geometry::HKLFilterNone;
      filter = std::make_unique<HKLFilterNone>();
    }
    outPeaks = predictFractionalPeaks(this, requirePeakOnDetector, *inputPeaks, modulationInfo,
                                      PeaksInRangeStrategy(hklMin, hklMax, filter.get(), inputPeaks.get()));
  } else {
    outPeaks = predictFractionalPeaks(this, requirePeakOnDetector, *inputPeaks, modulationInfo,
                                      PeaksFromIndexedStrategy(inputPeaks.get()));
  }
  setProperty(PropertyNames::FRACPEAKS, outPeaks);
}
 
ModulationProperties PredictFractionalPeaks::getModulationInfo() {
  // Input validation ensures that we have either specified offests or
  // modulation vectors
  const int maxOrder = getProperty(ModulationProperties::MaxOrder);
 
  if (maxOrder == 0) {
    std::vector<double> hOffsets = getProperty(PropertyNames::HOFFSET);
    std::vector<double> kOffsets = getProperty(PropertyNames::KOFFSET);
    std::vector<double> lOffsets = getProperty(PropertyNames::LOFFSET);
    if (hOffsets.empty())
      hOffsets.emplace_back(0.0);
    if (kOffsets.empty())
      kOffsets.emplace_back(0.0);
    if (lOffsets.empty())
      lOffsets.emplace_back(0.0);
    const bool crossTerms{false}, saveOnLattice{false};
    return {generateOffsetVectors(hOffsets, kOffsets, lOffsets), maxOrder, crossTerms, saveOnLattice};
  } else {
    return ModulationProperties::create(*this);
  }
}
 
} // namespace Mantid::Crystal