Checkpointing work. Refs #7653.

Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/NeutronBk2BkExpConvPVoigt.h

@@ -10,7 +10,10 @@ namespace Mantid
 namespace CurveFitting
 {
 
-  /** NeutronBk2BkExpConvPVoigt : TODO: DESCRIPTION
+  /** NeutronBk2BkExpConvPVoigt : Back-to-back exponential function convoluted with pseudo-voigt
+    for epithermal neutron TOF.
+
+    It is the number 3 neutron TOF function of GSAS and number 9 peak profile of FullProf.
     
     Copyright © 2013 ISIS Rutherford Appleton Laboratory & NScD Oak Ridge National Laboratory
 
@@ -32,14 +35,100 @@ namespace CurveFitting
     File change history is stored at: <https://github.com/mantidproject/mantid>
     Code Documentation is available at: <http://doxygen.mantidproject.org>
   */
-  class DLLExport NeutronBk2BkExpConvPVoigt 
+  class DLLExport NeutronBk2BkExpConvPVoigt : public API::IPowderDiffPeakFunction
   {
+    const size_t LATTICEINDEX;
+    const size_t HEIGHTINDEX;
+
   public:
     NeutronBk2BkExpConvPVoigt();
     virtual ~NeutronBk2BkExpConvPVoigt();
-
+
+    /// Overwrite IFunction base class method: name
+    std::string name()const{return "NeutronBk2BkExpConvPVoigt";}
+
+    /// Overwrite IFunction base class method: category
+    virtual const std::string category() const { return "General";}
+
+    /// Get peak parameters
+    virtual double getPeakParameter(std::string);
+
+    /// Calculate peak parameters (alpha, beta, sigma2..)
+    virtual void calculateParameters(bool explicitoutput) const;
+
+    /// Override setting a new value to the i-th parameter
+    void setParameter(size_t i, const double& value, bool explicitlySet=true);
+
+    /// Override setting a new value to a parameter by name
+    void setParameter(const std::string& name, const double& value, bool explicitlySe=true);
+
+    /// Set peak's height
+    virtual void setHeight(const double h);
+    /// Get peak's height
+    virtual double height()const;
+
+    using IFunction1D::function;
+    virtual void function(std::vector<double>& out, const std::vector<double>& xValues) const;
+
+    /// Function you want to fit to.
+    virtual void function1D(double* out, const double* xValues, const size_t nData)const;
+
+  private:
+    //----- Overwrite IFunction ------------------------------------------------
+    /// Fuction local
+    // void functionLocal(double* out, const double* xValues, const size_t nData)const;
+    /// Derivative
+    // virtual void functionDerivLocal(API::Jacobian* out, const double* xValues, const size_t nData);
+    /// Derivative
+    // virtual void functionDeriv(const API::FunctionDomain& domain, API::Jacobian& jacobian);
+
+    /// Overwrite IFunction base class method, which declare function parameters
+    virtual void init();
+
+  private:
+    /// Calcualte H and Eta
+    void calHandEta(double sigma2, double gamma, double& H, double& eta) const;
+
+    /// Calculate peak profile I(TOF) = Omega(TOF)
+    double calOmega(const double x, const double eta, const double N, const double alpha, const double beta,
+                    const double H, const double sigma2, const double invert_sqrt2sigma,
+                    const bool explicitoutput=false) const;
+
+    static int s_peakRadius;
+
+    /// Static reference to the logger class
+    static Kernel::Logger& g_log;
+
+    /// Set 2 functions to be hidden from client
+    /*
+    virtual void setCentre(const double c);
+    virtual void setFwhm(const double w);
+    */
+
+    //------------------------------------------  Variables --------------------------------------
+
+    /// BackToBackExponential parameters
+    mutable double m_Alpha;
+    mutable double m_Beta;
+    mutable double m_Sigma2;
+    mutable double m_Gamma;
+
+    /// FWHM
+    // mutable double m_fwhm;
+
+    /// Centre
+    // mutable double m_centre;
+    // mutable double m_dcentre;
+
+    /// Thermal/Epithermal neutron related
+    mutable double m_eta;
+    mutable double m_N;
+
   };
 
+  /// Integral for Gamma
+  std::complex<double> E1(std::complex<double> z);
+
 
 } // namespace CurveFitting
 } // namespace Mantid