IntegratePeaksMD2.h

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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 +
#pragma once
 
#include "MantidAPI/Algorithm.h"
#include "MantidAPI/CompositeFunction.h"
#include "MantidAPI/IMDEventWorkspace_fwd.h"
#include "MantidAPI/IPeaksWorkspace.h"
#include "MantidDataObjects/MDEventWorkspace.h"
#include "MantidDataObjects/PeaksWorkspace.h"
#include "MantidDataObjects/Workspace2D.h"
#include "MantidMDAlgorithms/DllConfig.h"
 
namespace Mantid {
namespace Geometry {
class DetectorInfo;
}
namespace MDAlgorithms {
 
class MANTID_MDALGORITHMS_DLL IntegratePeaksMD2 final : public API::Algorithm {
public:
  const std::string name() const override { return "IntegratePeaksMD"; };
  const std::string summary() const override {
    return "Integrate single-crystal peaks in reciprocal space, for "
           "MDEventWorkspaces. \n\n"
           "Sphere is the default shape: tick Ellipsoid or Cylinder "
           "to change shape.";
  }
 
  int version() const override { return 2; };
  const std::vector<std::string> seeAlso() const override {
    return {"CentroidPeaksMD", "IntegratePeaksHybrid", "IntegratePeaksMDHKL", "IntegratePeaksUsingClusters",
            "IntegratePeaksCWSD"};
  }
  const std::string category() const override { return "MDAlgorithms\\Peaks;Crystal\\Integration"; }
 
private:
  void init() override;
  void exec() override;
 
  std::map<std::string, std::string> validateInputs() override;
 
  template <typename MDE, size_t nd> void integrate(typename DataObjects::MDEventWorkspace<MDE, nd>::sptr ws);
 
  Mantid::API::IMDEventWorkspace_sptr inWS;
 
  // find the eigenvectors and eigenvalues that diagonalise the covariance
  // matrix that defines an ellipsoid.
  template <typename MDE, size_t nd>
  void findEllipsoid(const typename DataObjects::MDEventWorkspace<MDE, nd>::sptr ws,
                     const Mantid::API::CoordTransform &getRadiusSq, const Mantid::Kernel::V3D &pos,
                     const coord_t &radiusSquared, const bool &qAxisBool, const bool &useCentroid,
                     const double &bgDensity, std::vector<Mantid::Kernel::V3D> &eigenvects,
                     std::vector<double> &eigenvals, Mantid::Kernel::V3D &mean, const int maxIter = 1);
 
  void calcCovar(const std::vector<std::pair<Mantid::Kernel::V3D, double>> &peak_events, const Mantid::Kernel::V3D &pos,
                 const coord_t &radiusSquared, const bool &qAxisIsFixed, const bool &useCentroid,
                 std::vector<Mantid::Kernel::V3D> &eigenvects, std::vector<double> &eigenvals,
                 Mantid::Kernel::V3D &mean, const int maxIter);
 
  // get matrix to transform from Qlab to plane perp to Q
  void getPinv(const Mantid::Kernel::V3D &q, Mantid::Kernel::Matrix<double> &Pinv);
 
  void calculateE1(const Geometry::DetectorInfo &detectorInfo);
  double calculateDistanceToEdge(const Mantid::Kernel::V3D &QLabFrame);
  void runMaskDetectors(const Mantid::DataObjects::PeaksWorkspace_sptr &peakWS, const std::string &property,
                        const std::string &values);
 
  std::vector<Kernel::V3D> E1Vec;
 
  void checkOverlap(int i, const Mantid::API::IPeaksWorkspace_sptr &peakWS,
                    Mantid::Kernel::SpecialCoordinateSystem CoordinatesToUse, double radius);
};
 
} // namespace MDAlgorithms
} // namespace Mantid