CalculatePeaksHKL.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/CalculatePeaksHKL.h"
#include "MantidAPI/IPeaksWorkspace.h"
#include "MantidAPI/Sample.h"
#include "MantidDataObjects/LeanElasticPeaksWorkspace.h"
#include "MantidDataObjects/PeaksWorkspace.h"
#include "MantidGeometry/Crystal/IndexingUtils.h"
#include "MantidGeometry/Crystal/OrientedLattice.h"
 
using namespace Mantid::Kernel;
using namespace Mantid::Geometry;
using namespace Mantid::API;
using namespace Mantid::DataObjects;
 
namespace Mantid::Crystal {
 
// Register the algorithm into the AlgorithmFactory
DECLARE_ALGORITHM(CalculatePeaksHKL)
 
 
const std::string CalculatePeaksHKL::name() const { return "CalculatePeaksHKL"; }
 
int CalculatePeaksHKL::version() const { return 1; }
 
const std::string CalculatePeaksHKL::category() const { return "Crystal\\Peaks"; }
 
void CalculatePeaksHKL::init() {
  this->declareProperty(std::make_unique<WorkspaceProperty<IPeaksWorkspace>>("PeaksWorkspace", "", Direction::InOut),
                        "Input Peaks Workspace");
 
  this->declareProperty("OverWrite", false, "Overwrite existing miller indices as well as empty ones.");
 
  this->declareProperty(std::make_unique<PropertyWithValue<int>>("NumIndexed", 0, Direction::Output),
                        "Gets set with the number of indexed peaks.");
}
 
void CalculatePeaksHKL::exec() {
  API::IPeaksWorkspace_sptr ws = getProperty("PeaksWorkspace");
  const bool overwrite = getProperty("OverWrite");
  const int n_peaks = ws->getNumberPeaks();
 
  OrientedLattice o_lattice = ws->mutableSample().getOrientedLattice();
  const Matrix<double> &UB = o_lattice.getUB();
 
  DblMatrix UB_inverse(UB);
 
  if (IndexingUtils::CheckUB(UB)) {
    UB_inverse.Invert();
  } else {
    throw std::runtime_error("The UB is not valid");
  }
 
  int peaksIndexed = 0;
  for (int i = 0; i < n_peaks; i++) {
    IPeak &peak = ws->getPeak(i);
    if (overwrite || (peak.getHKL().nullVector())) {
      V3D qlab = peak.getQSampleFrame();
      V3D hkl = UB_inverse * qlab / (2.0 * M_PI);
      peak.setHKL(hkl);
      peak.setIntHKL(hkl);
      ++peaksIndexed;
    }
  }
  setProperty("NumIndexed", peaksIndexed);
}
 
} // namespace Mantid::Crystal