PeakHKLErrors.h

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// Mantid Repository : https://github.com/mantidproject/mantid
//
// Copyright © 2012 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 +
/*
 * PeakHKLErrors.h
 *
 *  Created on: Jan 26, 2013
 *      Author: ruth
 */
 
#pragma once
 
#include "MantidAPI/IFunction.h"
#include "MantidAPI/IFunction1D.h"
#include "MantidAPI/ParamFunction.h"
#include "MantidCrystal/DllConfig.h"
#include "MantidDataObjects/PeaksWorkspace.h"
#include "MantidGeometry/Crystal/OrientedLattice.h"
#include "MantidKernel/Matrix.h"
 
namespace Mantid {
namespace Crystal {
 
class MANTID_CRYSTAL_DLL PeakHKLErrors : public API::ParamFunction, public API::IFunction1D {
public:
  PeakHKLErrors();
 
  std::string name() const override { return std::string("PeakHKLErrors"); };
 
  virtual int version() const { return 1; };
 
  const std::string category() const override { return "Calibration"; };
 
  void function1D(double *out, const double *xValues, const size_t nData) const override;
 
  void functionDeriv1D(Mantid::API::Jacobian *out, const double *xValues, const size_t nData) override;
 
  void init() override;
 
  static DataObjects::Peak createNewPeak(DataObjects::Peak const &peak_old, Kernel::V3D const &samplePos, double T0,
                                         double L0);
 
  void getRun2MatMap(DataObjects::PeaksWorkspace_sptr &Peaks, const std::string &OptRuns,
                     std::map<int, Mantid::Kernel::Matrix<double>> &Res) const;
  size_t nAttributes() const override { return (size_t)2; }
 
  static Kernel::Matrix<double> DerivRotationMatrixAboutRegAxis(double theta, char axis);
 
  static Kernel::Matrix<double> RotationMatrixAboutRegAxis(double theta, char axis);
 
  std::vector<std::string> getAttributeNames() const override { return {"OptRuns", "PeakWorkspaceName"}; }
 
  IFunction::Attribute getAttribute(const std::string &attName) const override {
    if (attName == "OptRuns")
      return IFunction::Attribute(OptRuns);
 
    if (attName == "PeakWorkspaceName")
      return IFunction::Attribute(PeakWorkspaceName);
 
    throw std::invalid_argument("Not a valid attribute name");
  }
 
  void setAttribute(const std::string &attName, const IFunction::Attribute &value) override {
    if (attName == "OptRuns") {
      OptRuns = value.asString();
 
      if (OptRuns.empty())
        return;
 
      if (OptRuns.at(0) != '/')
        OptRuns = "/" + OptRuns;
 
      if (OptRuns.at(OptRuns.size() - 1) != '/')
        OptRuns += "/";
 
      if (initMode == 1) {
        setUpOptRuns();
        initMode = 2;
      } else if (initMode == 2) // Woops cannot do twice
        throw std::invalid_argument("OptRuns can only be set once");
 
      return;
    }
 
    if (attName == "PeakWorkspaceName") {
      PeakWorkspaceName = value.asString();
      return;
    }
 
    throw std::invalid_argument("Not a valid attribute name");
  }
 
  bool hasAttribute(const std::string &attName) const override {
    if (attName == "OptRuns")
      return true;
 
    if (attName == "PeakWorkspaceName")
      return true;
 
    return false;
  }
 
private:
  std::string OptRuns;
 
  std::string PeakWorkspaceName;
 
  int initMode; // 0 not invoked, 1 invoked but no OptRuns , 2 invoked and
                // OptRuns setup
 
  void setUpOptRuns();
};
} // namespace Crystal
} // namespace Mantid