Add another algorithm for LeBailFit. Refs #5306.

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

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+#ifndef MANTID_CURVEFITTING_REFINEPOWDERINSTRUMENTPARAMETERS_H_
+#define MANTID_CURVEFITTING_REFINEPOWDERINSTRUMENTPARAMETERS_H_
+
+#include "MantidKernel/System.h"
+#include "MantidAPI/Algorithm.h"
+#include "MantidDataObjects/TableWorkspace.h"
+#include "MantidDataObjects/Workspace2D.h"
+#include "MantidAPI/MatrixWorkspace.h"
+#include "MantidCurveFitting/ThermalNeutronBk2BkExpConvPV.h"
+#include "MantidAPI/CompositeFunction.h"
+#include "MantidCurveFitting/BackgroundFunction.h"
+#include "MantidAPI/ITableWorkspace.h"
+#include "MantidCurveFitting/Bk2BkExpConvPV.h"
+#include "MantidCurveFitting/Polynomial.h"
+
+namespace Mantid
+{
+namespace CurveFitting
+{
+
+  /** RefinePowderInstrumentParameters : Algorithm to refine instrument geometry parameters only.
+    How to use the algorithm to refine instrument geometry?
+  - Input includes
+  * Data workspace	dataWS
+  * Peak parameters	?????  Not sure which to use.  (1) ThermalNeutronBk2BkExpConvPV OR (2) Bk2BkExpConvPV
+  * List of peaks (H, K, L) to fit for Bk2BkExpConvPV
+  - Algorithm
+  * For each input peak:
+    1. Calculate TOF_h
+    2. Find a proper range of data including peak and background around each peak
+    3. For each peak
+      a) Remove peak and fit the background
+         Considering: 	get a linear function of two ends
+            only include certain range of data around this linear function
+            fit for all the points selected
+      b) Construct a composite function containing (1) Bk2BkExpConvPV and (2) background function
+      c) Fix background and fit the peak
+      d) If fitting result is acceptible, record TOF_h
+      e) Record the calcualed data as further refer.
+    4. Construct workspace peakpositionWS such that
+       dataGeometry.X = d-spacing value
+       dataGeometry.Y = Observed TOF_h
+    5. Fit zero, zerot, Dtt1, Dtt1t,and/or Dtt2t
+
+    
+    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 RefinePowderInstrumentParameters : public API::Algorithm
+  {
+  public:
+    RefinePowderInstrumentParameters();
+    virtual ~RefinePowderInstrumentParameters();
+
+    /// Algorithm's name for identification overriding a virtual method
+    virtual const std::string name() const { return "RefinePowderInstrumentParameters";}
+
+    /// Algorithm's version for identification overriding a virtual method
+    virtual int version() const { return 2;}
+
+    /// Algorithm's category for identification overriding a virtual method
+    virtual const std::string category() const { return "Diffraction";}
+
+  private:
+    /// Sets documentation strings for this algorithm
+    virtual void initDocs();
+    // Implement abstract Algorithm methods
+    void init();
+    // Implement abstract Algorithm methods
+    void exec();
+
+    void generatePeaksFromInput(DataObjects::TableWorkspace_sptr peakparamws,
+                                std::map<std::vector<int>, CurveFitting::Bk2BkExpConvPV_sptr>& peaks);
+
+    void importParametersFromTable(DataObjects::TableWorkspace_sptr parameterWS, std::map<std::string, double>& parameters);
+
+    void fitPeaks(int workspaceindex, std::vector<std::vector<int> >& goodfitpeaks, std::vector<double> &goodfitchi2);
+
+    bool fitLinearBackground(CurveFitting::Bk2BkExpConvPV_sptr peak,
+                             size_t workspaceindex, Polynomial_sptr, double xmin, double xmax);
+
+    /// Generate (output) workspace of peak centers
+    void genPeakCentersWorkspace(std::map<std::vector<int>, CurveFitting::Bk2BkExpConvPV_sptr> peaks,
+                                      std::vector<std::vector<int> > goodpeaks, std::vector<double> goodfitchi2);
+
+    /// Fit instrument geometry parameters by ThermalNeutronDtoTOFFunction
+    void fitInstrumentParameters();
+
+    /// Create output of peak patterns
+    DataObjects::Workspace2D_sptr createPeakDataWorkspace(size_t workspaceindex);
+
+    /// Data
+    API::MatrixWorkspace_sptr dataWS;
+
+    /// Output Workspace
+    DataObjects::Workspace2D_sptr outWS;
+
+    /// Map for all peaks to fit individually
+    std::map<std::vector<int>, CurveFitting::Bk2BkExpConvPV_sptr> mPeaks;
+
+    /// Map for function (instrument parameter)
+    std::map<std::string, double> mFuncParameters;
+
+    /// Map for input (original) function
+    std::map<std::string, double> mInputFuncParameters;
+
+    /// Peak centers in d-spacing and TOF for final fitting
+    std::map<std::vector<int>, std::pair<double, double> > mPeakCenters;
+
+    /// Data for each individual peaks. (HKL)^2, vector index, function values
+    std::map<int, std::pair<std::vector<size_t>, API::FunctionValues> > mPeakData;
+
+  };
+
+
+} // namespace CurveFitting
+} // namespace Mantid
+
+#endif  /* MANTID_CURVEFITTING_REFINEPOWDERINSTRUMENTPARAMETERS_H_ */