Some minor modification. Refs #5306.

mantidproject · Jul 6, 2012 · cb2d163 · cb2d163
1 parent 3ad9021
commit cb2d163
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Showing 2 changed files with 18 additions and 8 deletions.
diff --git a/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/LeBailFunction.h b/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/LeBailFunction.h
@@ -6,6 +6,7 @@
 #include "MantidAPI/IFunction1D.h"
 #include "MantidAPI/IFunctionMW.h"
 #include "MantidAPI/IPeakFunction.h"
+#include "MantidCurveFitting/ThermoNeutronBackToBackExpPV.h"
 
 namespace Mantid
 {
@@ -49,7 +50,11 @@ namespace CurveFitting
     virtual std::string name() const;
 
     // Functions to input parameters
-    void setPeak(double d, double height);
+    void addPeaks(std::vector<std::vector<int> > peakhkls, std::vector<double> peakheights);
+    void setPeakHeights(std::vector<double> inheights);
+    CurveFitting::ThermoNeutronBackToBackExpPV_sptr getPeak(size_t peakindex);
+
+    void calPeaksParameters();
 
     void calPeaks(double* out, const double* xValues, const size_t nData);
 
@@ -70,6 +75,8 @@ namespace CurveFitting
 
     void calPeakParametersForD(double dh, double& alpha, double& beta, double &Tof_h, double &sigma_g2, double &gamma_l, std::map<std::string, double>& parmap) const;
     void adPeakPositionD(double dh);
+    double calCubicDSpace(double a, int h, int k, int l) const;
+    void addPeak(double d, double height);
 
     double mL1;
     double mL2;
@@ -79,14 +86,19 @@ namespace CurveFitting
     mutable double Sig0, Sig1, Sig2, Gam0, Gam1, Gam2;
     mutable double Dtt1, Dtt2, Dtt1t, Dtt2t, Zero, Zerot;
 
-    std::vector<double> dvalues;
-    std::vector<double> heights;
-    mutable std::vector<std::map<std::string, double> > mPeakParameters; // It is in strict order with dvalues;
+    mutable std::vector<double> dvalues;
+    mutable std::vector<double> heights;
+    std::vector<std::vector<int> > mPeakHKLs;
 
-    API::IPeakFunction* mPeak;
+    //std::vector<API::IPeakFunction* > mPeaks;
+    std::vector<ThermoNeutronBackToBackExpPV_sptr> mPeaks;
+
+    mutable std::vector<std::map<std::string, double> > mPeakParameters; // It is in strict order with dvalues;
 
   };
 
+  typedef boost::shared_ptr<LeBailFunction> LeBailFunction_sptr;
+
 
 } // namespace CurveFitting
 } // namespace Mantid

diff --git a/Code/Mantid/Framework/CurveFitting/src/LeBailFunction.cpp b/Code/Mantid/Framework/CurveFitting/src/LeBailFunction.cpp
@@ -25,8 +25,6 @@ namespace CurveFitting
     mL1 = 1.0;
     mL2 = 0.0;
 
-    g_log.warning() << "LeBailFunction.function1D(): Need a good algorithm to calculate a proper range for each peak. " << std::endl;
-
     return;
   }
 
@@ -225,7 +223,7 @@ namespace CurveFitting
       mPeaks[id]->setParameter("Sigma2", sigma2);
       mPeaks[id]->setParameter("Gamma", gamma);
 
-      // c) FIXME Implement "Calculate individual peak range"
+      // c) Calculate individual peak range
       double fwhm = mPeaks[id]->fwhm();
       double tof_low = tof_h - DEFAULTPEAKWIDTHFACTOR*fwhm;
       double tof_upper = tof_h + DEFAULTPEAKWIDTHFACTOR*fwhm;