Implement LeBailFit. Refs #5306.

LeBailFit is an Algorithm do fit on LeBailFunction.

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

@@ -0,0 +1,107 @@
+#ifndef MANTID_ALGORITHMS_LEBAILFIT_H_
+#define MANTID_ALGORITHMS_LEBAILFIT_H_
+
+#include "MantidKernel/System.h"
+#include "MantidAPI/Algorithm.h"
+#include "MantidAPI/MatrixWorkspace.h"
+#include "MantidDataObjects/TableWorkspace.h"
+#include "MantidCurveFitting/LeBailFunction.h"
+#include "MantidCurveFitting/ThermoNeutronBackToBackExpPV.h"
+#include "MantidDataObjects/Workspace2D.h"
+
+namespace Mantid
+{
+namespace CurveFitting
+{
+  /** LeBailFit : Algorithm to do LeBail fitting.
+    
+    @date 2012-06-14
+
+    Copyright © 2012 ISIS Rutherford Appleton Laboratory & NScD Oak Ridge National Laboratory
+
+    This file is part of Mantid.
+
+    Mantid is free software; you can redistribute it and/or modify
+    it under the terms of the GNU General Public License as published by
+    the Free Software Foundation; either version 3 of the License, or
+    (at your option) any later version.
+
+    Mantid is distributed in the hope that it will be useful,
+    but WITHOUT ANY WARRANTY; without even the implied warranty of
+    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+    GNU General Public License for more details.
+
+    You should have received a copy of the GNU General Public License
+    along with this program.  If not, see <http://www.gnu.org/licenses/>.
+
+    File change history is stored at: <https://svn.mantidproject.org/mantid/trunk/Code/Mantid>
+    Code Documentation is available at: <http://doxygen.mantidproject.org>
+  */
+
+  class DLLExport LeBailFit : public API::Algorithm
+  {
+  public:
+    LeBailFit();
+    virtual ~LeBailFit();
+
+    /// Algorithm's name for identification overriding a virtual method
+    virtual const std::string name() const { return "LeBailFit";};
+    /// Algorithm's version for identification overriding a virtual method
+    virtual int version() const { return 1;};
+    /// Algorithm's category for identification overriding a virtual method
+    virtual const std::string category() const { return "Diffraction";}
+
+    /// Get parameter value (fitted)
+    double getFittedParameterValue(std::string parname);
+
+  private:
+    /// Sets documentation strings for this algorithm
+    virtual void initDocs();
+    // Implement abstract Algorithm methods
+    void init();
+    // Implement abstract Algorithm methods
+    void exec();
+
+    void importParametersTable();
+    void importReflections();
+
+    void calPeakHeights(std::vector<double>& peakheights, size_t workspaceindex);
+    bool estimatePeakRange(size_t workspaceindex, double center, double fwhm, double& tof_center, double& tof_left, double& tof_right);
+    void calPeaksIntensity(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);
+
+    void setLeBailParameters(CurveFitting::LeBailFunction_sptr func);
+    void setLeBailPeakParameters(CurveFitting::LeBailFunction_sptr func);
+    void initLeBailPeakParameters(CurveFitting::LeBailFunction_sptr func);
+
+    bool iterateFit(size_t wsindex);
+
+    /// Get background polynomial fit
+    void getBackground(size_t wsindex);
+    /// Find minimum value in a region
+    size_t findMinValue(const MantidVec& vecX, const MantidVec& vecY, double leftbound, double rightbound);
+    /// Fit background
+    void fitBackground(DataObjects::Workspace2D_sptr bkgdWS, size_t polyorder);
+
+    void observePeak(double& peakposition, double& leftfwhm, double& rightfwhm, double& peakheight);
+
+    size_t findNearest(const MantidVec& vec, double value);
+
+    CurveFitting::LeBailFunction_sptr mLeBail;
+
+    API::MatrixWorkspace_sptr dataWS;
+    DataObjects::TableWorkspace_sptr parameterWS;
+    DataObjects::TableWorkspace_sptr reflectionWS;
+
+    std::map<std::string, std::pair<double, char> > mFuncParameters; // char = f: fit... = t: tie to value
+    std::map<std::string, std::vector<double> > mFittedParameters; // after each iteration of fitting, this will be increased by one
+    std::vector<std::vector<int> > mPeakHKLs;
+    double mLattice;
+
+  };
+
+
+} // namespace Algorithms
+} // namespace Mantid
+
+#endif  /* MANTID_ALGORITHMS_LEBAILFIT_H_ */