Refs #4394 Moved inelastic part under DiffSphere files

Code/Mantid/Framework/CurveFitting/CMakeLists.txt

@@ -25,7 +25,6 @@ set ( SRC_FILES
 	src/DerivMinimizer.cpp
 	src/DiffRotDiscreteCircle.cpp
 	src/DiffSphere.cpp
-	src/ElasticDiffSphere.cpp
 	src/EndErfc.cpp
 	src/ExpDecay.cpp
 	src/ExpDecayMuon.cpp
@@ -45,7 +44,6 @@ set ( SRC_FILES
 	src/GaussianComptonProfile.cpp
 	src/GramCharlierComptonProfile.cpp
 	src/IkedaCarpenterPV.cpp
-	src/InelasticDiffSphere.cpp
 	src/LeBailFit.cpp
 	src/LeBailFunction.cpp
 	src/LevenbergMarquardtMDMinimizer.cpp
@@ -124,7 +122,6 @@ set ( INC_FILES
 	inc/MantidCurveFitting/DiffSphere.h
 	inc/MantidCurveFitting/DiffRotDiscreteCircle.h
 	inc/MantidCurveFitting/DllConfig.h
-	inc/MantidCurveFitting/ElasticDiffSphere.h
 	inc/MantidCurveFitting/EmptyValues.h
 	inc/MantidCurveFitting/EndErfc.h
 	inc/MantidCurveFitting/ExpDecay.h
@@ -147,7 +144,6 @@ set ( INC_FILES
 	inc/MantidCurveFitting/GaussianComptonProfile.h
 	inc/MantidCurveFitting/GramCharlierComptonProfile.h
 	inc/MantidCurveFitting/IkedaCarpenterPV.h
-	inc/MantidCurveFitting/InelasticDiffSphere.h
 	inc/MantidCurveFitting/Jacobian.h
 	inc/MantidCurveFitting/LeBailFit.h
 	inc/MantidCurveFitting/LeBailFunction.h

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

@@ -11,8 +11,6 @@
 #include "MantidAPI/Jacobian.h"
 #include "MantidAPI/ImmutableCompositeFunction.h"
 #include "DeltaFunction.h"
-#include "MantidCurveFitting/ElasticDiffSphere.h"
-#include "MantidCurveFitting/InelasticDiffSphere.h"
 
 namespace Mantid
 {
@@ -54,13 +52,85 @@ class DLLExport ElasticDiffSphere : public DeltaFunction
   virtual ~ElasticDiffSphere() {};
 
   /// overwrite IFunction base class methods
-  virtual std::string name()const{return "ElasticDiffSphere";}
+  virtual std::string name() const { return "ElasticDiffSphere"; }
+
+  virtual const std::string category() const { return "QENS"; }
 
   /// A rescaling of the peak intensity
   double HeightPrefactor() const;
 
+  /// overwrite IFunction base class method, which declare function parameters
+  virtual void init();
+};
+
+
+/// structure to hold info on Volino's coefficients
+struct xnlc {
+  double x;
+  unsigned int l;
+  unsigned int n;
+};
+
+/// simple structure to hold a linear interpolation of factor J around its numerical divergence point
+struct linearJ {
+  double slope;
+  double intercept;
 };
 
+/* Class representing the inelastic portion of the DiffSphere algorithm.
+ * Contains the 98 Lorentzians.
+ */
+class DLLExport InelasticDiffSphere : public API::ParamFunction, public API::IFunction1D
+{
+public:
+
+  InelasticDiffSphere();
+  virtual ~InelasticDiffSphere() {}
+
+  virtual std::string name()const{return "InelasticDiffSphere"; }
+
+  virtual const std::string category() const { return "QENS"; }
+
+  void calNumericalDeriv2( const API::FunctionDomain& domain, API::Jacobian& out );
+
+protected:
+  virtual void function1D( double* out, const double* xValues, const size_t nData ) const;
+  virtual void functionDeriv1D( API::Jacobian* out, const double* xValues, const size_t nData );
+  virtual void functionDeriv( const API::FunctionDomain& domain, API::Jacobian& jacobian );
+  std::vector< double > LorentzianCoefficients( double a ) const;
+
+private:
+
+  /// initialize the Xnl coefficients
+  void initXnlCoeff();
+
+  /// initialize the alpha coefficients
+  void initAlphaCoeff();
+
+  /// initialize the list of Linearized J values
+  void initLinJlist();
+
+  /// xnl coefficients
+  std::vector< xnlc > xnl;
+
+  /// certain coefficients invariant during fitting
+  std::vector< double > alpha;
+
+  /// maximum value of l in xnlist
+  unsigned int lmax;
+
+  /// number of coefficients
+  unsigned int ncoeff;
+
+  /// linear interpolation zone around the numerical divergence of factor J
+  double m_divZone;
+
+  /// list of linearized J values
+  std::vector< linearJ > linearJlist;
+
+}; // end of class InelasticDiffSphere
+
+
 class DLLExport DiffSphere : public API::ImmutableCompositeFunction
 {