Refs #11043. Implementing function

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

@@ -4,7 +4,6 @@
 #include "MantidKernel/System.h"
 #include "MantidAPI/CompositeFunction.h"
 #include "MantidAPI/FunctionParameterDecorator.h"
-#include "MantidAPI/IFunction1D.h"
 #include "MantidAPI/IPeakFunction.h"
 #include "MantidAPI/ParamFunction.h"
 
@@ -92,8 +91,7 @@ typedef boost::shared_ptr<PawleyParameterFunction> PawleyParameterFunction_sptr;
   File change history is stored at: <https://github.com/mantidproject/mantid>
   Code Documentation is available at: <http://doxygen.mantidproject.org>
 */
-class PawleyFunction : public API::IFunction1D,
-                       public API::FunctionParameterDecorator {
+class PawleyFunction : public API::FunctionParameterDecorator {
 public:
   PawleyFunction();
   virtual ~PawleyFunction() {}
@@ -103,9 +101,8 @@ public:
   void setCrystalSystem(const std::string &crystalSystem);
   void setProfileFunction(const std::string &profileFunction);
 
-  void function1D(double *out, const double *xValues, const size_t nData) const;
-  void functionDeriv1D(API::Jacobian *out, const double *xValues,
-                       const size_t nData);
+  void function(const API::FunctionDomain &domain,
+                API::FunctionValues &values) const;
   void functionDeriv(const API::FunctionDomain &domain,
                      API::Jacobian &jacobian) {
     calNumericalDeriv(domain, jacobian);

Code/Mantid/Framework/CurveFitting/src/PawleyFunction.cpp

@@ -184,6 +184,8 @@ void PawleyParameterFunction::setCenterParameterNameFromFunction(
   }
 }
 
+DECLARE_FUNCTION(PawleyFunction)
+
 PawleyFunction::PawleyFunction()
     : FunctionParameterDecorator(), m_compositeFunction(),
       m_pawleyParameterFunction(), m_peakProfileComposite(), m_hkls() {}
@@ -216,18 +218,19 @@ void PawleyFunction::setProfileFunction(const std::string &profileFunction) {
   m_compositeFunction->checkFunction();
 }
 
-void PawleyFunction::function1D(double *out, const double *xValues,
-                                const size_t nData) const {
-  UNUSED_ARG(out);
-  UNUSED_ARG(xValues);
-  UNUSED_ARG(nData);
-}
+void PawleyFunction::function(const FunctionDomain &domain,
+                              FunctionValues &values) const {
+  UnitCell cell = m_pawleyParameterFunction->getUnitCellFromParameters();
+  double zeroShift = m_pawleyParameterFunction->getParameter("ZeroShift");
+
+  for (size_t i = 0; i < m_hkls.size(); ++i) {
+    double d = cell.d(m_hkls[i]) + zeroShift;
+    m_peakProfileComposite->getFunction(i)->setParameter(
+        m_pawleyParameterFunction->getProfileFunctionCenterParameterName(),
+        d + zeroShift);
+  }
 
-void PawleyFunction::functionDeriv1D(API::Jacobian *out, const double *xValues,
-                                     const size_t nData) {
-  UNUSED_ARG(out);
-  UNUSED_ARG(xValues);
-  UNUSED_ARG(nData);
+  m_peakProfileComposite->function(domain, values);
 }
 
 void PawleyFunction::addPeak(const Kernel::V3D &hkl, double centre, double fwhm,