CrystalFieldPeaks.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 "MantidCurveFitting/Functions/CrystalFieldPeaks.h"
#include "MantidAPI/FunctionFactory.h"
#include "MantidCurveFitting/Functions/CrystalElectricField.h"
 
#include <functional>
#include <map>
 
namespace Mantid::CurveFitting::Functions {
 
DECLARE_FUNCTION(CrystalFieldPeaks)
 
 
CrystalFieldPeaks::CrystalFieldPeaks() : CrystalFieldPeaksBase(), API::IFunctionGeneral(), m_defaultDomainSize(0) {
 
  declareAttribute("Temperature", Attribute(1.0));
  declareParameter("IntensityScaling", 1.0, "A scaling factor for peak intensities.");
}
 
std::string CrystalFieldPeaks::name() const { return "CrystalFieldPeaks"; }
 
size_t CrystalFieldPeaks::getNumberDomainColumns() const { return 0; }
 
size_t CrystalFieldPeaks::getNumberValuesPerArgument() const { return 2; }
 
size_t CrystalFieldPeaks::getDefaultDomainSize() const { return m_defaultDomainSize; }
 
void CrystalFieldPeaks::functionGeneral(const API::FunctionDomainGeneral & /*domain*/,
                                        API::FunctionValues &values) const {
 
  DoubleFortranVector en;
  ComplexFortranMatrix wf;
  int nre = 0;
  calculateEigenSystem(en, wf, nre);
 
  auto temperature = getAttribute("Temperature").asDouble();
  IntFortranVector degeneration;
  DoubleFortranVector eEnergies;
  DoubleFortranMatrix iEnergies;
  const double de = getAttribute("ToleranceEnergy").asDouble();
  const double di = getAttribute("ToleranceIntensity").asDouble();
  calculateIntensities(nre, en, wf, temperature, de, degeneration, eEnergies, iEnergies);
 
  DoubleFortranVector eExcitations;
  DoubleFortranVector iExcitations;
  calculateExcitations(eEnergies, iEnergies, de, di, eExcitations, iExcitations);
 
  size_t n = eExcitations.size();
  if (2 * n > values.size()) {
    values.expand(2 * n);
  }
 
  m_defaultDomainSize = n;
  double scaling = getParameter("IntensityScaling");
 
  for (size_t i = 0; i < n; ++i) {
    values.setCalculated(i, eExcitations.get(i));
    values.setCalculated(i + n, iExcitations.get(i) * scaling);
  }
}
 
} // namespace Mantid::CurveFitting::Functions