More on LeBailFit. Refs #5306.

mantidproject · Jul 31, 2012 · b7ef4df · b7ef4df
1 parent 475ab98
commit b7ef4df
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Showing 4 changed files with 652 additions and 75 deletions.
diff --git a/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/LeBailFit.h b/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/LeBailFit.h
@@ -78,7 +78,9 @@ namespace CurveFitting
     void createPeaksWorkspace();
 
     /// Set parameters to each peak
-    void setPeakParameters(CurveFitting::ThermalNeutronBk2BkExpConvPV_sptr peak, double peakheight);
+    void setPeakParameters(
+            CurveFitting::ThermalNeutronBk2BkExpConvPV_sptr peak,
+            std::map<std::string, std::pair<double, char> > parammap, double peakheight);
 
     /// Calcualte peak heights from model to data
     void calPeaksIntensities(std::vector<std::pair<int, double> >& peakheights, size_t workspaceindex);
@@ -87,12 +89,19 @@ namespace CurveFitting
     void calPerGroupPeaksIntensities(size_t wsindex, std::set<size_t> peakindices, std::vector<double> peakcenters,
                            std::vector<std::pair<double, double> > peakboundaries, std::vector<std::pair<size_t, double> >& peakintensities);
 
-    /// Calculate LeBail pattern
+    /// Calculate LeBail pattern from from input peak parameters
     void calculatePattern(size_t workspaceindex);
 
+    /// Calculate diffraction pattern
+    void calculateDiffractionPattern(size_t workspaceindex, API::FunctionDomain1DVector domain, API::FunctionValues& values,
+            std::map<std::string, std::pair<double, char> > parammap, bool recalpeakintesity);
+
     /// LeBailFit
     void doLeBailFit(size_t workspaceindex);
 
+    /// Do 1 iteration in Le Bail fit
+    bool unitLeBailFit(size_t workspaceindex, std::map<std::string, std::pair<double, char> >& parammap);
+
     /// Calculate Peaks' Intensities
     void calculatePeaksHeights(size_t workspaceindex);
 
@@ -102,6 +111,15 @@ namespace CurveFitting
     /// Numerically estimate the range of peak
     //  void estimatePeakRange(size_t workspaceindex, double center, double fwhm, double& tof_center, double& tof_left, double& tof_right);
 
+    /// Write out (domain, values) to output workspace
+    void writeToOutputWorkspace(API::FunctionDomain1DVector domain,  API::FunctionValues values);
+
+    /// Write input data and difference to output workspace
+    void writeInputDataNDiff(size_t workspaceindex, API::FunctionDomain1DVector domain);
+
+    /// Output parameters (fitted or tied)
+    void exportParametersWorkspace(std::map<std::string, std::pair<double, char> > parammap);
+
     /// Instance data
     API::MatrixWorkspace_sptr dataWS;
     DataObjects::Workspace2D_sptr outputWS;
@@ -117,6 +135,10 @@ namespace CurveFitting
     API::CompositeFunction_sptr mLeBailFunction;
     std::map<std::string, std::pair<double, char> > mFuncParameters; // char = f: fit... = t: tie to value
 
+    size_t mWSIndexToWrite;
+
+    int mPeakRadius;
+
   };
 
 

diff --git a/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/ThermalNeutronBk2BkExpConvPV.h b/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/ThermalNeutronBk2BkExpConvPV.h
@@ -54,8 +54,6 @@ class DLLExport ThermalNeutronBk2BkExpConvPV : virtual public API::IPeakFunction
     std::string name()const{return "ThermalNeutronBk2BkExpConvPV";}
     virtual const std::string category() const { return "Peak";}
 
-    /// Set up the range of peak calculation for higher efficiency
-
     /// Reset FWHM such that FWHM will be recalculated
     void resetFWHM();