Add new fitting function and unit test re #4957

Signed-off-by: Karl Palmen <karl.palmen@stfc.ac.uk>

Code/Mantid/Framework/CurveFitting/CMakeLists.txt

@@ -32,6 +32,7 @@ set ( SRC_FILES
 	src/LogNormal.cpp
 	src/Lorentzian.cpp
 	src/Lorentzian1D.cpp
+	src/MuonFInteraction.cpp
 	src/MultiBG.cpp
 	src/PRConjugateGradientMinimizer.cpp
 	src/PlotPeakByLogValue.cpp
@@ -86,6 +87,7 @@ set ( INC_FILES
 	inc/MantidCurveFitting/LogNormal.h
 	inc/MantidCurveFitting/Lorentzian.h
 	inc/MantidCurveFitting/Lorentzian1D.h
+	inc/MantidCurveFitting/MuonFInteraction.h
 	inc/MantidCurveFitting/MultiBG.h
 	inc/MantidCurveFitting/PRConjugateGradientMinimizer.h
 	inc/MantidCurveFitting/PlotPeakByLogValue.h
@@ -129,6 +131,7 @@ set ( TEST_FILES
 	test/LogNormalTest.h
 	test/Lorentzian1DTest.h
 	test/LorentzianTest.h
+	test/MuonFInteractionTest.h
 	test/MultiBGTest.h
 	test/PlotPeakByLogValueTest.h
 	test/ProductFunctionMWTest.h

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

+#ifndef MANTID_CURVEFITTING_MUONFINTERACTION_H_
+#define MANTID_CURVEFITTING_MUONFINTERACTION_H_
+
+//----------------------------------------------------------------------
+// Includes
+//----------------------------------------------------------------------
+#include "MantidAPI/ParamFunction.h"
+#include "MantidAPI/IFunctionMW.h"
+
+namespace Mantid
+{
+  namespace CurveFitting
+  {
+    /**
+    Provide Muon F Interaction fitting function
+   
+     @author Karl Palmen, ISIS, RAL 
+     @date 16/03/2012 
+  
+     Copyright © 2007-2012 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 MuonFInteraction : public API::ParamFunction, public API::IFunctionMW
+    {
+    public:
+
+      /// Destructor
+      virtual ~MuonFInteraction() {}
+
+      /// overwrite IFunction base class methods
+      std::string name()const{return "MuonFInteraction";}
+
+      /// overwrite IFunction base class methods
+      virtual const std::string category() const { return "Muon";}
+    protected:
+      virtual void functionMW(double* out, const double* xValues, const size_t nData)const;
+      virtual void functionDerivMW(API::Jacobian* out, const double* xValues, const size_t nData);
+
+      /// overwrite IFunction base class method that declares function parameters 
+      virtual void init(); 
+    };
+
+  } // namespace CurveFitting
+} // namespace Mantid
+
+#endif /*MANTID_CURVEFITTING_MUONFINTERACTION_H_*/

Code/Mantid/Framework/CurveFitting/src/MuonFInteraction.cpp

+//----------------------------------------------------------------------
+// Includes
+//----------------------------------------------------------------------
+#include "MantidCurveFitting/MuonFInteraction.h"
+#include <cmath>
+
+namespace Mantid
+{
+namespace CurveFitting
+{
+
+using namespace Kernel;
+using namespace API;
+
+DECLARE_FUNCTION(MuonFInteraction)
+
+void MuonFInteraction::init()
+{
+	declareParameter("Lambda", 0.2);
+	declareParameter("Omega", 0.5);
+	declareParameter("Beta", 1);
+	declareParameter("A", 1);
+}
+
+
+void MuonFInteraction::functionMW(double* out, const double* xValues, const size_t nData)const
+{
+  const double& lambda = getParameter("Lambda");
+  const double& omega = getParameter("Omega");
+  const double& beta = getParameter("Beta");
+  const double& A = getParameter("A"); 
+  const double& sqrt3 = sqrt(3.0);
+
+  for (int i = 0; i < nData; i++) {
+    double A1=exp(-pow(lambda*xValues[i],beta))*A/6;
+    double A2=cos(sqrt3*omega*xValues[i]);
+    double A3=(1.0-1.0/sqrt3)*cos(((3.0-sqrt3)/2.0)*omega*xValues[i]);
+    double A4=(1.0+1.0/sqrt3)*cos(((3.0+sqrt3)/2.0)*omega*xValues[i]);
+
+    out[i] = A1*(3+A2+A3+A4);
+  }
+}
+
+void MuonFInteraction::functionDerivMW(Jacobian* out, const double* xValues, const size_t nData)
+{
+  calNumericalDeriv(out, xValues, nData);
+}
+
+
+} // namespace CurveFitting
+} // namespace Mantid

Code/Mantid/Framework/CurveFitting/test/MuonFInteractionTest.h

+#ifndef MUONFINTERACTIONTEST_H_
+#define MUONFINTERACTIONTEST_H_
+
+#include <cxxtest/TestSuite.h>
+
+#include "MantidCurveFitting/MuonFInteraction.h"
+#include "MantidAPI/CompositeFunction.h"
+#include "MantidCurveFitting/LinearBackground.h"
+#include "MantidCurveFitting/BoundaryConstraint.h"
+#include "MantidCurveFitting/Fit.h"
+#include "MantidKernel/UnitFactory.h"
+#include "MantidAPI/AnalysisDataService.h"
+#include "MantidAPI/WorkspaceFactory.h"
+#include "MantidAPI/Algorithm.h"
+#include "MantidDataObjects/Workspace2D.h"
+#include "MantidDataHandling/LoadRaw.h"
+#include "MantidKernel/Exception.h"
+#include "MantidAPI/FunctionFactory.h"
+
+using namespace Mantid::Kernel;
+using namespace Mantid::API;
+using namespace Mantid::CurveFitting;
+using namespace Mantid::DataObjects;
+using namespace Mantid::DataHandling;
+
+
+class MuonFInteractionTest : public CxxTest::TestSuite
+{
+public:
+
+  void getMockData(Mantid::MantidVec& y, Mantid::MantidVec& e)
+  {
+    // Mock data got from an Excel spreadsheet with
+    // Lambda = 0.16, Omega = 0.4, Beta = 1.2 &  A = 1.5
+    
+    y[0] = 1.5;
+    y[1] = 1.141313628;
+    y[2] = 0.591838582;
+    y[3] = 0.217069719;
+    y[4] = 0.143355934;
+    y[5] = 0.256915274;
+    y[6] = 0.365739273;
+    y[7] = 0.360727646;
+    y[8] = 0.260023319;
+    y[9] = 0.146136639;
+    y[10] = 0.080853314;
+    y[11] = 0.068393706;
+    y[12] = 0.075537727;
+    y[13] = 0.071800717;
+    y[14] = 0.051659705;
+    y[15] = 0.028746883;
+    y[16] = 0.017073081;
+    y[17] = 0.018710399;
+    y[18] = 0.025298535;
+    y[19] = 0.027436201;
+
+    for (int i = 0; i <=20; i++)
+    {
+      e[i] = 0.01;
+    }
+
+  }
+
+  void testAgainstMockData()
+  {
+    Fit alg2;
+    TS_ASSERT_THROWS_NOTHING(alg2.initialize());
+    TS_ASSERT( alg2.isInitialized() );
+
+    // create mock data to test against
+    std::string wsName = "MuonFInteractionMockData";
+    int histogramNumber = 1;
+    int timechannels = 21;
+    Workspace_sptr ws = WorkspaceFactory::Instance().create("Workspace2D",histogramNumber,timechannels,timechannels);
+    Workspace2D_sptr ws2D = boost::dynamic_pointer_cast<Workspace2D>(ws);
+    for (int i = 0; i < 21; i++) ws2D->dataX(0)[i] = i;
+    Mantid::MantidVec& y = ws2D->dataY(0); // y-values (counts)
+    Mantid::MantidVec& e = ws2D->dataE(0); // error values of counts
+    getMockData(y, e);
+
+    //put this workspace in the data service
+    TS_ASSERT_THROWS_NOTHING(AnalysisDataService::Instance().addOrReplace(wsName, ws2D));
+
+    // set up Lorentzian fitting function
+    MuonFInteraction fn;
+    fn.initialize();
+
+    //alg2.setFunction(fn);
+    alg2.setPropertyValue("Function",fn.asString());
+
+
+    // Set which spectrum to fit against and initial starting values
+    alg2.setPropertyValue("InputWorkspace", wsName);
+    alg2.setPropertyValue("WorkspaceIndex","0");
+    alg2.setPropertyValue("StartX","0");
+    alg2.setPropertyValue("EndX","19");
+
+    // execute fit
+   TS_ASSERT_THROWS_NOTHING(
+      TS_ASSERT( alg2.execute() )
+    )
+
+    TS_ASSERT( alg2.isExecuted() );
+
+    // test the output from fit is what you expect
+    double dummy = alg2.getProperty("OutputChi2overDoF");
+    TS_ASSERT_DELTA( dummy, 0.0001,0.0001);
+
+    IFitFunction *out = FunctionFactory::Instance().createInitialized(alg2.getPropertyValue("Function"));
+    TS_ASSERT_DELTA( out->getParameter("Lambda"), 0.16 ,0.001);
+    TS_ASSERT_DELTA( out->getParameter("Omega"), 0.4 ,0.001);
+    TS_ASSERT_DELTA( out->getParameter("Beta"), 1.2 ,0.01);
+    TS_ASSERT_DELTA( out->getParameter("A"), 1.5 ,0.01);
+
+    // check it categories
+    const std::vector<std::string> categories = out->categories();
+    TS_ASSERT( categories.size() == 1 );
+    TS_ASSERT( categories[0] == "Muon" );
+
+    AnalysisDataService::Instance().remove(wsName);
+
+  }
+
+
+};
+
+#endif /*MUONFINTERACTONTEST_H_*/