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IntegratePeaksMD2.h
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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 "MantidKernel/System.h"
namespace Mantid {
namespace Geometry {
class DetectorInfo;
}
namespace MDAlgorithms {
/** Integrate single-crystal peaks in reciprocal-space.
*
* @author Janik Zikovsky
* @date 2011-04-13 18:11:53.496539
*/
class DLLExport IntegratePeaksMD2 : public API::Algorithm {
public:
/// Algorithm's name for identification
const std::string name() const override { return "IntegratePeaksMD"; };
/// Summary of algorithms purpose
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.";
}
/// Algorithm's version for identification
int version() const override { return 2; };
const std::vector<std::string> seeAlso() const override {
return {"CentroidPeaksMD", "IntegratePeaksHybrid", "IntegratePeaksMDHKL", "IntegratePeaksUsingClusters",
"IntegratePeaksCWSD"};
}
/// Algorithm's category for identification
const std::string category() const override { return "MDAlgorithms\\Peaks;Crystal\\Integration"; }
private:
/// Initialise the properties
void init() override;
/// Run the algorithm
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);
/// Input MDEventWorkspace
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);
/// Calculate if this Q is on a detector
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);
/// save for all detector pixels
std::vector<Kernel::V3D> E1Vec;
/// Check if peaks overlap
void checkOverlap(int i, const Mantid::API::IPeaksWorkspace_sptr &peakWS,
Mantid::Kernel::SpecialCoordinateSystem CoordinatesToUse, double radius);
};
} // namespace MDAlgorithms
} // namespace Mantid