FindUBUsingFFT.cpp

// 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/FindUBUsingFFT.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"
#include "MantidKernel/BoundedValidator.h"

namespace Mantid::Crystal {
// Register the algorithm into the AlgorithmFactory
DECLARE_ALGORITHM(FindUBUsingFFT)

using namespace Mantid::Kernel;
using namespace Mantid::API;
using namespace Mantid::Geometry;

const std::string FindUBUsingFFT::name() const { return "FindUBUsingFFT"; }

int FindUBUsingFFT::version() const { return 1; }

const std::string FindUBUsingFFT::category() const { return "Crystal\\UBMatrix"; }

/** Initialize the algorithm's properties.
 */
void FindUBUsingFFT::init() {
  this->declareProperty(std::make_unique<WorkspaceProperty<IPeaksWorkspace>>("PeaksWorkspace", "", Direction::InOut),
                        "Input Peaks Workspace");

  auto mustBePositive = std::make_shared<BoundedValidator<double>>();
  mustBePositive->setLower(0.0);

  // use negative values, force user to input all parameters
  this->declareProperty("MinD", -1.0, mustBePositive, "Lower Bound on Lattice Parameters a, b, c");
  this->declareProperty("MaxD", -1.0, mustBePositive, "Upper Bound on Lattice Parameters a, b, c");
  this->declareProperty("Tolerance", 0.15, mustBePositive, "Indexing Tolerance (0.15)");
  this->declareProperty("Iterations", 4, "Iterations to refine UB (4)");
  this->declareProperty("DegreesPerStep", 1.5,
                        "The resolution of the search through possible "
                        "orientations is specified by this parameter.  One to "
                        "two degrees per step is usually adequate.");
}

/** Execute the algorithm.
 */
void FindUBUsingFFT::exec() {
  double min_d = this->getProperty("MinD");
  double max_d = this->getProperty("MaxD");
  double tolerance = this->getProperty("Tolerance");
  int iterations = this->getProperty("Iterations");

  double degrees_per_step = this->getProperty("DegreesPerStep");

  IPeaksWorkspace_sptr ws = this->getProperty("PeaksWorkspace");

  int n_peaks = ws->getNumberPeaks();

  std::vector<V3D> q_vectors;
  for (int i = 0; i < n_peaks; i++) {
    q_vectors.emplace_back(ws->getPeak(i).getQSampleFrame());
  }

  Matrix<double> UB(3, 3, false);
  double error = IndexingUtils::Find_UB(UB, q_vectors, min_d, max_d, tolerance, degrees_per_step, iterations);

  g_log.notice() << "Error = " << error << '\n';
  g_log.notice() << "UB = " << UB << '\n';

  if (!IndexingUtils::CheckUB(UB)) // UB not found correctly
  {
    g_log.notice(std::string("Found Invalid UB...peaks used might not be linearly independent"));
    g_log.notice(std::string("UB NOT SAVED."));
  } else // tell user how many would be indexed
  {
    std::vector<double> sigabc(7);
    std::vector<V3D> miller_ind;
    std::vector<V3D> indexed_qs;
    double fit_error;
    miller_ind.reserve(q_vectors.size());
    indexed_qs.reserve(q_vectors.size());
    IndexingUtils::GetIndexedPeaks(UB, q_vectors, tolerance, miller_ind, indexed_qs, fit_error);
    IndexingUtils::Optimize_UB(UB, miller_ind, indexed_qs, sigabc);

    int num_indexed = IndexingUtils::NumberIndexed(UB, q_vectors, tolerance);
    g_log.notice() << "New UB will index " << num_indexed << " Peaks out of " << n_peaks << " with tolerance of "
                   << std::setprecision(3) << std::setw(5) << tolerance << "\n";

    auto lattice = std::make_unique<OrientedLattice>();
    lattice->setUB(UB);
    lattice->setError(sigabc[0], sigabc[1], sigabc[2], sigabc[3], sigabc[4], sigabc[5]);
    // Show the modified lattice parameters
    g_log.notice() << *lattice << "\n";
    ws->mutableSample().setOrientedLattice(std::move(lattice));
  }
}

} // namespace Mantid::Crystal