Re #11617. Added CalculateChiSquared algorithm.

Code/Mantid/Framework/CurveFitting/CMakeLists.txt

@@ -12,6 +12,7 @@ set ( SRC_FILES
 	src/BivariateNormal.cpp
 	src/Bk2BkExpConvPV.cpp
 	src/BoundaryConstraint.cpp
+	src/CalculateChiSquared.cpp
 	src/CalculateGammaBackground.cpp
 	src/CalculateMSVesuvio.cpp
 	src/Chebyshev.cpp
@@ -127,6 +128,7 @@ set ( INC_FILES
 	inc/MantidCurveFitting/BivariateNormal.h
 	inc/MantidCurveFitting/Bk2BkExpConvPV.h
 	inc/MantidCurveFitting/BoundaryConstraint.h
+	inc/MantidCurveFitting/CalculateChiSquared.h
 	inc/MantidCurveFitting/CalculateGammaBackground.h
 	inc/MantidCurveFitting/CalculateMSVesuvio.h
 	inc/MantidCurveFitting/Chebyshev.h
@@ -242,6 +244,7 @@ set ( TEST_FILES
 	BivariateNormalTest.h
 	Bk2BkExpConvPVTest.h
 	BoundaryConstraintTest.h
+	CalculateChiSquaredTest.h
 	CalculateGammaBackgroundTest.h
 	CalculateMSVesuvioTest.h
 	ChebyshevTest.h

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

@@ -0,0 +1,52 @@
+#ifndef MANTID_CURVEFITTING_CALCULATECHISQUARED_H_
+#define MANTID_CURVEFITTING_CALCULATECHISQUARED_H_
+
+#include "MantidKernel/System.h"
+#include "MantidCurveFitting/IFittingAlgorithm.h"
+
+namespace Mantid {
+namespace CurveFitting {
+
+/**
+
+  Calculate chi squared for a function and a data set in a workspace.
+
+  Copyright © 2015 ISIS Rutherford Appleton Laboratory, NScD Oak Ridge
+  National Laboratory & European Spallation Source
+
+  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://github.com/mantidproject/mantid>
+  Code Documentation is available at: <http://doxygen.mantidproject.org>
+*/
+class DLLExport CalculateChiSquared : public IFittingAlgorithm {
+public:
+  CalculateChiSquared();
+  virtual ~CalculateChiSquared();
+
+  virtual const std::string name() const;
+  virtual int version() const;
+  virtual const std::string summary() const;
+
+private:
+  void initConcrete();
+  void execConcrete();
+};
+
+} // namespace CurveFitting
+} // namespace Mantid
+
+#endif /* MANTID_CURVEFITTING_CALCULATECHISQUARED_H_ */

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

@@ -110,7 +110,7 @@ class DLLExport Fit : public IFittingAlgorithm {
 
 protected:
   void initConcrete();
-  void exec();
+  void execConcrete();
   void copyMinimizerOutput(const API::IFuncMinimizer &minimizer);
 };
 

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

@@ -56,8 +56,12 @@ class DLLExport IFittingAlgorithm : public API::Algorithm {
 
 private:
   void init();
+  void exec();
   /// Child classes declare their properties here.
   virtual void initConcrete() = 0;
+  /// Child classes implement the algorithm logic here.
+  virtual void execConcrete() = 0;
+
   virtual void afterPropertySet(const std::string &propName);
   void addWorkspace(const std::string &workspaceNameProperty,
                     bool addProperties = true);

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

@@ -0,0 +1,50 @@
+#include "MantidCurveFitting/CalculateChiSquared.h"
+
+namespace Mantid {
+namespace CurveFitting {
+
+using namespace Mantid::Kernel;
+using namespace Mantid::API;
+
+// Register the algorithm into the AlgorithmFactory
+DECLARE_ALGORITHM(CalculateChiSquared)
+
+//----------------------------------------------------------------------------------------------
+/** Constructor
+ */
+CalculateChiSquared::CalculateChiSquared() {}
+
+//----------------------------------------------------------------------------------------------
+/** Destructor
+ */
+CalculateChiSquared::~CalculateChiSquared() {}
+
+//----------------------------------------------------------------------------------------------
+
+/// Algorithms name for identification. @see Algorithm::name
+const std::string CalculateChiSquared::name() const {
+  return "CalculateChiSquared";
+}
+
+/// Algorithm's version for identification. @see Algorithm::version
+int CalculateChiSquared::version() const { return 1; }
+
+/// Algorithm's summary for use in the GUI and help. @see Algorithm::summary
+const std::string CalculateChiSquared::summary() const {
+  return "Calculate chi squared for a function and a data set in a workspace.";
+}
+
+//----------------------------------------------------------------------------------------------
+/// Initialize the algorithm's properties.
+void CalculateChiSquared::initConcrete() {
+  declareProperty("ChiSquared", 0.0, "Output value of chi squared.");
+}
+
+//----------------------------------------------------------------------------------------------
+/// Execute the algorithm.
+void CalculateChiSquared::execConcrete() {
+
+}
+
+} // namespace CurveFitting
+} // namespace Mantid

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

@@ -118,12 +118,7 @@ void Fit::copyMinimizerOutput(const API::IFuncMinimizer &minimizer) {
 *
 *  @throw runtime_error Thrown if algorithm cannot execute
 */
-void Fit::exec() {
-  // this is to make it work with AlgorithmProxy
-  if (!m_domainCreator) {
-    setFunction();
-    addWorkspaces();
-  }
+void Fit::execConcrete() {
 
   std::string ties = getPropertyValue("Ties");
   if (!ties.empty()) {

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

@@ -269,6 +269,18 @@ void IFittingAlgorithm::addWorkspaces() {
     }
   }
 }
+//----------------------------------------------------------------------------------------------
+/// Execute the algorithm.
+void IFittingAlgorithm::exec() {
+
+  // This is to make it work with AlgorithmProxy
+  if (!m_domainCreator) {
+    setFunction();
+    addWorkspaces();
+  }
+  // Execute the concrete algorithm.
+  this->execConcrete();
+}
 
 } // namespace CurveFitting
 } // namespace Mantid

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

@@ -0,0 +1,114 @@
+#ifndef MANTID_CURVEFITTING_CALCULATECHISQUAREDTEST_H_
+#define MANTID_CURVEFITTING_CALCULATECHISQUAREDTEST_H_
+
+#include <cxxtest/TestSuite.h>
+
+#include "MantidCurveFitting/CalculateChiSquared.h"
+#include "MantidAPI/FunctionFactory.h"
+#include "MantidKernel/EmptyValues.h"
+
+using Mantid::CurveFitting::CalculateChiSquared;
+using namespace Mantid;
+using namespace Mantid::API;
+
+class CalculateChiSquaredTest : public CxxTest::TestSuite
+{
+public:
+  // This pair of boilerplate methods prevent the suite being created statically
+  // This means the constructor isn't called when running other tests
+  static CalculateChiSquaredTest *createSuite() { return new CalculateChiSquaredTest(); }
+  static void destroySuite( CalculateChiSquaredTest *suite ) { delete suite; }
+
+
+  void test_Init()
+  {
+    CalculateChiSquared alg;
+    TS_ASSERT_THROWS_NOTHING( alg.initialize() )
+    TS_ASSERT( alg.isInitialized() )
+  }
+
+  void test_exec()
+  {
+    Tester tester;
+    tester.set1DFunction();
+    tester.set1DSpectrumEmpty();
+    tester.runAlgorithm();
+  }
+
+private:
+
+  class Tester{
+
+    // input parameters
+    size_t nParams;
+    size_t nData;
+    bool isHisto;
+    double xMin;
+    double xMax;
+    std::vector<double> xBins;
+    std::vector<double> xValues;
+
+    // values for algorithm input properties
+    IFunction_sptr function;
+    Workspace_sptr workspace;
+    int workspaceIndex;
+    double StartX;
+    double EndX;
+
+    // algorithm output
+    double chiSquared;
+
+    void makeXValues(){
+      size_t dlt = isHisto ? 1 : 0;
+      xBins.resize(nData + dlt);
+      double dx = (xMax - xMin) / double(xBins.size() - 1);
+      for(size_t i = 0; i < xBins.size(); ++i)
+      {
+        xBins[i] = xMin + i * dx;
+      }
+      if (isHisto){
+        xValues.resize(nData);
+        std::transform(xBins.begin(),xBins.end()-1, xValues.begin(), std::bind2nd(std::plus<double>(),dx/2));
+      } else {
+        xValues = xBins;
+      }
+    }
+
+  public:
+    Tester(size_t np = 3, size_t nd = 10, bool histo = true)
+        : nParams(np), nData(nd), isHisto(histo), workspaceIndex(0), xMin(-10),
+          xMax(10), StartX(EMPTY_DBL()), EndX(EMPTY_DBL()) {}
+
+    void runAlgorithm(){
+
+      CalculateChiSquared alg;
+      TS_ASSERT_THROWS_NOTHING( alg.initialize() )
+      TS_ASSERT( alg.isInitialized() )
+      TS_ASSERT_THROWS_NOTHING( alg.setProperty("Function", function) );
+      TS_ASSERT_THROWS_NOTHING( alg.setProperty("InputWorkspace", workspace) );
+      TS_ASSERT_THROWS_NOTHING( alg.execute(); );
+      TS_ASSERT( alg.isExecuted() );
+
+      chiSquared = alg.getProperty("ChiSquared");
+    }
+
+    void set1DFunction(){
+      const std::string fun = "name=UserFunction,Formula=a+b*x+c*x^2,a=1,b=1,c=1";
+      function = FunctionFactory::Instance().createInitialized(fun);
+      TS_ASSERT_EQUALS(function->nParams(), nParams);
+    }
+
+    void set1DSpectrumEmpty(){
+      makeXValues();
+      const size_t nSpec = 1;
+      auto space = WorkspaceFactory::Instance().create("Workspace2D", nSpec, nData+1, nData);
+      space->dataX(0).assign(xBins.begin(),xBins.end());
+      workspace = space;
+    }
+
+  };
+
+};
+
+
+#endif /* MANTID_CURVEFITTING_CALCULATECHISQUAREDTEST_H_ */

Code/Mantid/docs/source/algorithms/CalculateChiSquared-v1.rst

@@ -0,0 +1,44 @@
+
+.. algorithm::
+
+.. summary::
+
+.. alias::
+
+.. properties::
+
+Description
+-----------
+
+TODO: Enter a full rst-markup description of your algorithm here.
+
+
+Usage
+-----
+..  Try not to use files in your examples,
+    but if you cannot avoid it then the (small) files must be added to
+    autotestdata\UsageData and the following tag unindented
+    .. include:: ../usagedata-note.txt
+
+**Example - CalculateChiSquared**
+
+.. testcode:: CalculateChiSquaredExample
+
+   # Create a host workspace
+   ws = CreateWorkspace(DataX=range(0,3), DataY=(0,2))
+   or
+   ws = CreateSampleWorkspace()
+
+   wsOut = CalculateChiSquared()
+
+   # Print the result
+   print "The output workspace has %i spectra" % wsOut.getNumberHistograms()
+
+Output:
+
+.. testoutput:: CalculateChiSquaredExample
+
+  The output workspace has ?? spectra
+
+.. categories::
+