Make function not to inherit from IPeakFunction. Refs #6716.

mantidproject · Mar 28, 2013 · 194253a · 194253a
1 parent 64cbe27
commit 194253a
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diff --git a/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/ThermalNeutronBk2BkExpConvPVoigt.h b/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/ThermalNeutronBk2BkExpConvPVoigt.h
@@ -3,7 +3,9 @@
 
 #include "MantidKernel/System.h"
 #include "MantidAPI/IPeakFunction.h"
+#include "MantidAPI/IFunctionWithLocation.h"
 #include "MantidAPI/IFunctionMW.h"
+#include "MantidAPI/IFunction1D.h"
 #include "MantidGeometry/Crystal/UnitCell.h"
 #include "MantidKernel/Logger.h"
 #include <complex>
@@ -41,7 +43,7 @@ namespace CurveFitting
     Code Documentation is available at: <http://doxygen.mantidproject.org>
   */
 
-  class DLLExport ThermalNeutronBk2BkExpConvPVoigt : virtual public API::IPeakFunction,
+  class DLLExport ThermalNeutronBk2BkExpConvPVoigt : virtual public API::ParamFunction,public virtual API::IFunction1D,
       virtual public API::IFunctionMW
   {
   public:
@@ -53,10 +55,12 @@ namespace CurveFitting
     virtual const std::string category() const { return "Peak";}
 
     /// Overwrite IPeakFunction base class methods
-    virtual double centre()const;
-    virtual double height()const;
-    virtual double fwhm()const;
-    virtual void setHeight(const double h);
+    double centre()const;
+    double height()const;
+    double fwhm()const;
+    void setHeight(const double h);
+
+    void setPeakRadius(const int& r);
 
     //--------------- ThermalNeutron peak function special ---------------------------------------
     /// Set Miller Indicies
@@ -88,6 +92,8 @@ namespace CurveFitting
     /// Override setting a new value to a parameter by name
     void setParameter(const std::string& name, const double& value, bool explicitlySe=true);
 
+    void function1D(double* out, const double* xValues, const size_t nData)const;
+
   protected:
     //----- Overwrite IFunction ------------------------------------------------
     /// Fuction local
@@ -100,6 +106,8 @@ namespace CurveFitting
     /// Overwrite IFunction base class method, which declare function parameters
     virtual void init();
 
+    static int s_peakRadius;
+
   private:
     /// Static reference to the logger class
     static Kernel::Logger& g_log;
@@ -117,8 +125,10 @@ namespace CurveFitting
                     const bool explicitoutput=false) const;
 
     /// Set 2 functions to be hidden from client
+    /*
     virtual void setCentre(const double c);
     virtual void setFwhm(const double w);
+    */
 
     //------------------------------------------  Variables --------------------------------------
 

diff --git a/Code/Mantid/Framework/CurveFitting/src/ThermalNeutronBk2BkExpConvPVoigt.cpp b/Code/Mantid/Framework/CurveFitting/src/ThermalNeutronBk2BkExpConvPVoigt.cpp
@@ -422,14 +422,6 @@ namespace CurveFitting
     return m_centre;
   }
 
-  /** Set peak center.  Not allowed
- */
-  void ThermalNeutronBk2BkExpConvPVoigt::setCentre(const double c)
-  {
-    UNUSED_ARG(c);
-    throw std::invalid_argument("ThermalNuetronBk2BkExpConvPV: do not allow to set peak's centre");
-  }
-
   /** Set peak height
  */
   void ThermalNeutronBk2BkExpConvPVoigt::setHeight(const double h)
@@ -456,17 +448,9 @@ namespace CurveFitting
     return m_fwhm;
   }
 
-  /** Set peak's FWHM
- */
-  void ThermalNeutronBk2BkExpConvPVoigt::setFwhm(const double w)
-  {
-    UNUSED_ARG(w);
-    throw std::invalid_argument("Unable to set FWHM");
-  }
-
   //-------------  Private Function To Calculate Peak Profile --------------------------------------------
   /** Calcualte H and eta for the peak
- */
+*/
   void ThermalNeutronBk2BkExpConvPVoigt::calHandEta(double sigma2, double gamma, double& H, double& eta) const
   {
     // 1. Calculate H
@@ -689,5 +673,54 @@ namespace CurveFitting
     return exp_e1;
   }
 
+  //----------------------------------------------------------------------------------------------
+  /** (Migrated from IPeakFunction)
+   * General implementation of the method for all peaks. Limits the peak evaluation to
+   * a certain number of FWHMs around the peak centre. The outside points are set to 0.
+   * Calls functionLocal() to compute the actual values
+   * @param out :: Output function values
+   * @param xValues :: X values for data points
+   * @param nData :: Number of data points
+   */
+  void ThermalNeutronBk2BkExpConvPVoigt::function1D(double* out, const double* xValues, const size_t nData)const
+  {
+    double c = this->centre();
+    double dx = fabs(s_peakRadius*this->fwhm());
+    int i0 = -1;
+    int n = 0;
+    for(size_t i = 0; i < nData; ++i)
+    {
+      if (fabs(xValues[i] - c) < dx)
+      {
+        if (i0 < 0) i0 = static_cast<int>(i);
+        ++n;
+      }
+      else
+      {
+        out[i] = 0.0;
+      }
+    }
+    if (i0 < 0 || n == 0) return;
+    this->functionLocal(out+i0, xValues+i0, n);
+
+    return;
+  }
+
+  /// Default value for the peak radius
+  int ThermalNeutronBk2BkExpConvPVoigt::s_peakRadius = 5;
+
+  //----------------------------------------------------------------------------------------------
+  /** Set peak radius
+    */
+  void ThermalNeutronBk2BkExpConvPVoigt::setPeakRadius(const int& r)
+  {
+    if (r > 0)
+    {
+      s_peakRadius = r;
+      std::string setting = boost::lexical_cast<std::string>(r);
+      Kernel::ConfigService::Instance().setString("curvefitting.peakRadius",setting);
+    }
+  }
+
 } // namespace CurveFitting
 } // namespace Mantid