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CrystalFieldHeatCapacity.h
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CrystalFieldHeatCapacity.h
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// Mantid Repository : https://github.com/mantidproject/mantid
//
// Copyright © 2016 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/IFunction1D.h"
#include "MantidCurveFitting/EigenFortranDefs.h"
#include "MantidCurveFitting/Functions/CrystalFieldPeaksBase.h"
namespace Mantid {
namespace CurveFitting {
namespace Functions {
/**
CrystalFieldHeatCapacity is a function that calculates the molar magnetic
heat capacity (in J/K/mol) due to the splitting of electronic energy levels
due to the crystal field.
*/
class CrystalFieldHeatCapacityBase : public API::IFunction1D {
public:
CrystalFieldHeatCapacityBase();
void function1D(double *out, const double *xValues, const size_t nData) const override;
protected:
mutable DoubleFortranVector m_en;
};
class MANTID_CURVEFITTING_DLL CrystalFieldHeatCapacity : public CrystalFieldPeaksBase,
public CrystalFieldHeatCapacityBase {
public:
CrystalFieldHeatCapacity();
std::string name() const override { return "CrystalFieldHeatCapacity"; }
const std::string category() const override { return "General"; }
void setEnergy(const DoubleFortranVector &en);
void function1D(double *out, const double *xValues, const size_t nData) const override;
private:
bool m_setDirect;
};
class MANTID_CURVEFITTING_DLL CrystalFieldHeatCapacityCalculation : public API::ParamFunction,
public CrystalFieldHeatCapacityBase {
public:
CrystalFieldHeatCapacityCalculation();
std::string name() const override { return "cv"; }
const std::string category() const override { return "General"; }
void setEnergy(const DoubleFortranVector &en);
};
} // namespace Functions
} // namespace CurveFitting
} // namespace Mantid