Checkpointing work. Refs #7847.

1. Enable CreateLeBailFitInput.py to create a list of reflections 2. Make LebailFit and LeBailFuncion work with limit on maximum (HKL)
mantidproject · Sep 6, 2013 · 3e0a5bf · 3e0a5bf
1 parent 27349f8
commit 3e0a5bf
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Showing 5 changed files with 452 additions and 145 deletions.
diff --git a/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/LeBailFit.h b/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/LeBailFit.h
@@ -208,6 +208,10 @@ namespace CurveFitting
     /// Main for random walk process
     void execRandomWalkMinimizer(size_t maxcycles, map<string, Parameter> &parammap);
 
+    /// Work on Markov chain to 'solve' LeBail function
+    void doMarkovChain(const map<string, Parameter> &parammap, const vector<double>& vecX, const vector<double> &vecPurePeak,
+                       const vector<double> &vecBkgd, size_t maxcycles, const Rfactor &startR, int randomseed);
+
     /// Set up Monte Carlo random walk strategy
     void setupBuiltInRandomWalkStrategy();
 
@@ -218,9 +222,9 @@ namespace CurveFitting
 
     /// Calculate diffraction pattern in Le Bail algorithm for MC Random walk
     bool calculateDiffractionPattern(const MantidVec &vecX, const MantidVec &vecY,
-                                       bool inputraw, bool outputwithbkgd,
-                                       const MantidVec& vecBkgd,  MantidVec& values,
-                                       Rfactor& rfactor);
+                                     bool inputraw, bool outputwithbkgd,
+                                     const MantidVec& vecBkgd,  MantidVec& values,
+                                     Rfactor& rfactor);
 
     /// Calculate powder diffraction statistic Rwp
     //void calculatePowderPatternStatistic(const MantidVec &values, const vector<double> &background,
@@ -238,7 +242,7 @@ namespace CurveFitting
 
     /// Book keep the (sopposed) best MC result
     void bookKeepBestMCResult(map<string, Parameter> parammap,
-                              vector<double> &bkgddata, Rfactor rfactor, size_t istep);
+                              const vector<double> &bkgddata, Rfactor rfactor, size_t istep);
 
     /// Apply the value of parameters in the source to target
     void applyParameterValues(map<string, Parameter> &srcparammap,
@@ -409,6 +413,8 @@ namespace CurveFitting
     int m_roundBkgd;
     vector<double> m_bkgdParameterStepVec;
 
+    double m_peakCentreTol;
+
   };
 
   /// Auxiliary.  Split composite function name to function index and parameter name

diff --git a/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/LeBailFunction.h b/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/LeBailFunction.h
@@ -73,7 +73,10 @@ namespace CurveFitting
     bool hasProfileParameter(std::string paramname);
 
     /// Check whether the newly set parameters are correct, i.e., all peaks are physical
-    bool isParameterValid() const;
+    bool isParameterValid(double maxfwhm=DBL_MAX) const;
+
+    /// Set peak position tolerance during importing/adding peaks
+    void setPeakCentreTolerance(double peakpostol,  double tofmin, double tofmax);
 
     /// Generate peaks, and add them to this composite function
     void addPeaks(std::vector<std::vector<int> > peakhkls);
@@ -179,6 +182,8 @@ namespace CurveFitting
 
     std::vector<double> heights;
 
+    double m_minTOFPeakCentre;
+    double m_maxTOFPeakCentre;
     /*
     double mL1;
     double mL2;