Start new LeBailFit version 2. Refs #5306.

Code/Mantid/Framework/CurveFitting/CMakeLists.txt

@@ -38,6 +38,7 @@ set ( SRC_FILES
 	src/IFuncMinimizer.cpp
 	src/IkedaCarpenterPV.cpp
 	src/LeBailFit.cpp
+	src/LeBailFit2.cpp
 	src/LeBailFunction.cpp
 	src/LevenbergMarquardtMDMinimizer.cpp
 	src/LevenbergMarquardtMinimizer.cpp
@@ -120,6 +121,7 @@ set ( INC_FILES
 	inc/MantidCurveFitting/IkedaCarpenterPV.h
 	inc/MantidCurveFitting/Jacobian.h
 	inc/MantidCurveFitting/LeBailFit.h
+	inc/MantidCurveFitting/LeBailFit2.h
 	inc/MantidCurveFitting/LeBailFunction.h
 	inc/MantidCurveFitting/LevenbergMarquardtMDMinimizer.h
 	inc/MantidCurveFitting/LevenbergMarquardtMinimizer.h
@@ -183,6 +185,7 @@ set ( TEST_FILES
 	test/GaussianTest.h
 	test/HighOrderPolynomialBackgroundTest.h
 	test/IkedaCarpenterPVTest.h
+	test/LeBailFit2Test.h
 	test/LeBailFitTest.h
 	test/LeBailFunctionTest.h
 	test/LeastSquaresTest.h

Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/LeBailFit2.h

@@ -0,0 +1,92 @@
+#ifndef MANTID_CURVEFITTING_LEBAILFIT2_H_
+#define MANTID_CURVEFITTING_LEBAILFIT2_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"
+
+
+using namespace Mantid;
+using namespace Mantid::Kernel;
+
+namespace Mantid
+{
+namespace CurveFitting
+{
+
+  /** LeBailFit2 : Algorithm to do Le Bail Fit.
+    The workflow and architecture of this algorithm is different from LeBailFit,
+    though they hold the same interface to users.
+    
+    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 LeBailFit2 : public API::Algorithm
+  {
+  public:
+    LeBailFit2();
+    virtual ~LeBailFit2();
+
+    /// 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 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();
+
+    /// Import peak parameters
+    void importParametersTable();
+    /// Import Miller Indices (HKL)
+    void importReflections();
+
+    /// Create a list of peaks
+    void generatePeaksFromInput();
+
+
+    API::MatrixWorkspace_sptr dataWS;
+    DataObjects::TableWorkspace_sptr parameterWS;
+    DataObjects::TableWorkspace_sptr reflectionWS;
+
+    std::vector<std::vector<int> > mPeakHKLs;
+    API::CompositeFunction_sptr mLeBailFunction;
+
+    std::map<std::string, std::pair<double, char> > mFuncParameters; // char = f: fit... = t: tie to value
+
+    std::vector<CurveFitting::ThermalNeutronBk2BkExpConvPV_sptr> mPeaks;
+
+  };
+
+
+} // namespace CurveFitting
+} // namespace Mantid
+
+#endif  /* MANTID_CURVEFITTING_LEBAILFIT2_H_ */

Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/ThermalNeutronBk2BkExpConvPV.h

@@ -51,7 +51,7 @@ class DLLExport ThermalNeutronBk2BkExpConvPV : virtual public API::IPeakFunction
     virtual void setHeight(const double h);
 
     /// overwrite IFunction base class methods
-    std::string name()const{return "Bk2BkExpConvPV";}
+    std::string name()const{return "ThermalNeutronBk2BkExpConvPV";}
     virtual const std::string category() const { return "Peak";}
 
     /// Set up the range of peak calculation for higher efficiency
@@ -106,6 +106,8 @@ class DLLExport ThermalNeutronBk2BkExpConvPV : virtual public API::IPeakFunction
 
 };
 
+/// Shared pointer to ThermalNeutronBk2BkExpConvPV peak/function
+typedef boost::shared_ptr<ThermalNeutronBk2BkExpConvPV> ThermalNeutronBk2BkExpConvPV_sptr;
 
 } // namespace CurveFitting
 } // namespace Mantid