Re #4158. Refactored function interfaces to use domains and Values.

Code/Mantid/Framework/API/CMakeLists.txt

@@ -14,9 +14,8 @@ set ( SRC_FILES
 	src/CloneableAlgorithm.cpp
 	src/Column.cpp
 	src/ColumnFactory.cpp
+	src/CompositeDomainMD.cpp
 	src/CompositeFunction.cpp
-	src/CompositeFunctionMD.cpp
-	src/CompositeFunctionMW.cpp
 	src/ConstraintFactory.cpp
 	src/CoordTransform.cpp
 	src/CostFunctionFactory.cpp
@@ -27,14 +26,14 @@ set ( SRC_FILES
 	src/FileFinder.cpp
 	src/FileProperty.cpp
 	src/FrameworkManager.cpp
-	src/FunctionDomain.cpp
 	src/FunctionDomain1D.cpp
+	src/FunctionDomainMD.cpp
 	src/FunctionFactory.cpp
 	src/FunctionProperty.cpp
+	src/FunctionValues.cpp
 	src/IDataFileChecker.cpp
 	src/IEventList.cpp
 	src/IEventWorkspace.cpp
-	src/IFitFunction.cpp
 	src/IFunction.cpp
 	src/IFunctionMD.cpp
 	src/IFunction1D.cpp
@@ -78,7 +77,6 @@ set ( SRC_FILES
 	src/SpectraAxis.cpp
 	src/SpectraDetectorMap.cpp
 	src/TableRow.cpp
-	src/TempFunction.cpp
 	src/TextAxis.cpp
 	src/Workspace.cpp
 	src/WorkspaceFactory.cpp
@@ -115,8 +113,8 @@ set ( INC_FILES
 	inc/MantidAPI/Column.h
 	inc/MantidAPI/ColumnFactory.h
 	inc/MantidAPI/CompositeFunction.h
-	inc/MantidAPI/CompositeFunctionMD.h
-	inc/MantidAPI/CompositeFunctionMW.h
+	inc/MantidAPI/CompositeDomain.h
+	inc/MantidAPI/CompositeDomainMD.h
 	inc/MantidAPI/ConstraintFactory.h
 	inc/MantidAPI/CoordTransform.h
 	inc/MantidAPI/CostFunctionFactory.h
@@ -131,8 +129,10 @@ set ( INC_FILES
 	inc/MantidAPI/FrameworkManager.h
 	inc/MantidAPI/FunctionDomain.h
 	inc/MantidAPI/FunctionDomain1D.h
+	inc/MantidAPI/FunctionDomainMD.h
 	inc/MantidAPI/FunctionFactory.h
 	inc/MantidAPI/FunctionProperty.h
+	inc/MantidAPI/FunctionValues.h
 	inc/MantidAPI/IAlgorithm.h
 	inc/MantidAPI/IArchiveSearch.h
 	inc/MantidAPI/IBackgroundFunction.h
@@ -143,7 +143,6 @@ set ( INC_FILES
 	inc/MantidAPI/IDataItem.h
 	inc/MantidAPI/IEventList.h
 	inc/MantidAPI/IEventWorkspace.h
-	inc/MantidAPI/IFitFunction.h
 	inc/MantidAPI/IFunction.h
 	inc/MantidAPI/IFunctionMD.h
 	inc/MantidAPI/IFunction1D.h
@@ -197,7 +196,6 @@ set ( INC_FILES
 	inc/MantidAPI/SpectraAxis.h
 	inc/MantidAPI/SpectraDetectorMap.h
 	inc/MantidAPI/TableRow.h
-	inc/MantidAPI/TempFunction.h
 	inc/MantidAPI/TextAxis.h
 	inc/MantidAPI/VectorParameter.h
 	inc/MantidAPI/VectorParameterParser.h
@@ -256,7 +254,6 @@ set ( TEST_FILES
 	test/SampleTest.h
 	test/SpectraAxisTest.h
 	test/SpectraDetectorMapTest.h
-	test/TempFunctionTest.h
 	test/TextAxisTest.h
 	test/VectorParameterParserTest.h
 	test/VectorParameterTest.h

Code/Mantid/Framework/API/inc/MantidAPI/CompositeDomain.h

@@ -0,0 +1,57 @@
+#ifndef MANTID_API_COMPOSITEDOMAIN_H_
+#define MANTID_API_COMPOSITEDOMAIN_H_
+
+//----------------------------------------------------------------------
+// Includes
+//----------------------------------------------------------------------
+#include "MantidAPI/DllConfig.h"
+#include "MantidAPI/FunctionDomain.h"
+
+#include <stdexcept>
+
+namespace Mantid
+{
+namespace API
+{
+/** Base class that represents the domain of a function.
+    A domain is a generalisation of x (argument) and y (value) arrays.
+    A domain consists at least of a list of function arguments for which a function should 
+    be evaluated and a buffer for the calculated values. If used in fitting also contains
+    the fit data and weights.
+
+    @author Roman Tolchenov, Tessella plc
+    @date 15/11/2011
+
+    Copyright &copy; 2009 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 MANTID_API_DLL CompositeDomain: public FunctionDomain
+{
+public:
+  /// Return the number of parts in the domain
+  virtual size_t getNParts() const  = 0;
+  /// Return i-th domain
+  virtual const FunctionDomain& getDomain(size_t i) const = 0;
+};
+
+} // namespace API
+} // namespace Mantid
+
+#endif /*MANTID_API_COMPOSITEDOMAIN_H_*/

Code/Mantid/Framework/API/inc/MantidAPI/CompositeDomainMD.h

@@ -0,0 +1,67 @@
+#ifndef MANTID_API_COMPOSITEDOMAINMD_H_
+#define MANTID_API_COMPOSITEDOMAINMD_H_
+
+//----------------------------------------------------------------------
+// Includes
+//----------------------------------------------------------------------
+#include "MantidAPI/CompositeDomain.h"
+#include "MantidAPI/IMDWorkspace.h"
+
+#include <vector>
+
+namespace Mantid
+{
+namespace API
+{
+class FunctionDomainMD;
+
+/** Base class that represents the domain of a function.
+    A domain is a generalisation of x (argument) and y (value) arrays.
+    A domain consists at least of a list of function arguments for which a function should 
+    be evaluated and a buffer for the calculated values. If used in fitting also contains
+    the fit data and weights.
+
+    @author Roman Tolchenov, Tessella plc
+    @date 15/11/2011
+
+    Copyright &copy; 2009 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 MANTID_API_DLL CompositeDomainMD: public CompositeDomain
+{
+public:
+  CompositeDomainMD(IMDWorkspace_const_sptr ws, size_t maxDomainSize);
+  ~CompositeDomainMD();
+  /// Return the total number of arguments in the domain
+  virtual size_t size() const  {return m_totalSize;}
+  /// Return the number of parts in the domain
+  virtual size_t getNParts() const {return m_domains.size();}
+  /// Return i-th domain
+  virtual const FunctionDomain& getDomain(size_t i) const;
+protected:
+  mutable IMDIterator* m_iterator; ///< IMDIterator
+  size_t m_totalSize; ///< The total size of the domain
+  mutable std::vector<FunctionDomainMD*> m_domains; ///< smaller parts of the domain
+};
+
+} // namespace API
+} // namespace Mantid
+
+#endif /*MANTID_API_COMPOSITEDOMAINMD_H_*/

Code/Mantid/Framework/API/inc/MantidAPI/CompositeFunction.h

@@ -4,15 +4,14 @@
 //----------------------------------------------------------------------
 // Includes
 //----------------------------------------------------------------------
-#include "MantidAPI/IFitFunction.h"
+#include "MantidAPI/IFunction.h"
 #include "MantidAPI/Jacobian.h"
 #include <boost/shared_array.hpp>
 
 namespace Mantid
 {
 namespace API
 {
-  class MatrixWorkspace;
 /** A composite function.
 
     @author Roman Tolchenov, Tessella Support Services plc
@@ -38,7 +37,7 @@ namespace API
     File change history is stored at: <https://svn.mantidproject.org/mantid/trunk/Code/Mantid>.
     Code Documentation is available at: <http://doxygen.mantidproject.org>
 */
-class MANTID_API_DLL CompositeFunction : public virtual IFitFunction
+class MANTID_API_DLL CompositeFunction : public virtual IFunction
 {
 public:
   /// Default constructor
@@ -52,8 +51,15 @@ class MANTID_API_DLL CompositeFunction : public virtual IFitFunction
 
               /* Overriden methods */
 
+  /// Returns the function's name
+  virtual std::string name()const {return "CompositeFunction";}
   /// Writes itself into a string
   std::string asString()const;
+  /// Function you want to fit to. 
+  /// @param domain :: The buffer for writing the calculated values. Must be big enough to accept dataSize() values
+  virtual void function(const FunctionDomain& domain, FunctionValues& values)const;
+  /// Derivatives of function with respect to active parameters
+  virtual void functionDeriv(const FunctionDomain& domain, Jacobian& jacobian);
 
   /// Set i-th parameter
   void setParameter(size_t, const double& value, bool explicitlySet = true);
@@ -86,21 +92,17 @@ class MANTID_API_DLL CompositeFunction : public virtual IFitFunction
   void setActiveParameter(size_t i, double value);
   /// Update parameters after a fitting iteration
   void updateActive(const double* in);
-  /// Returns "global" index of active parameter i
-  size_t indexOfActive(size_t i)const;
   /// Returns the name of active parameter i
   std::string nameOfActive(size_t i)const;
   /// Returns the name of active parameter i
   std::string descriptionOfActive(size_t i)const;
 
   /// Check if a parameter is active
-  bool isActive(size_t i)const;
-  /// Get active index for a declared parameter i
-  size_t activeIndex(size_t i)const;
+  bool isFixed(size_t i)const;
   /// Removes a parameter from the list of active
-  void removeActive(size_t i);
+  void fix(size_t i);
   /// Restores a declared parameter i to the active status
-  void restoreActive(size_t i);
+  void unfix(size_t i);
 
   /// Return parameter index from a parameter reference.
   size_t getParameterIndex(const ParameterReference& ref)const;

Code/Mantid/Framework/API/inc/MantidAPI/ConstraintFactory.h

@@ -27,7 +27,7 @@ namespace API
 // More forward declarations
 //----------------------------------------------------------------------
   class IConstraint;
-  class IFitFunction;
+  class IFunction;
   class Expression;
 
 /** @class Mantid::API::ConstraintFactoryImpl
@@ -68,13 +68,13 @@ namespace API
      * @param input :: The creation expression
      * @return A pointer to the created Constraint
      */
-    IConstraint* createInitialized(IFitFunction* fun, const std::string& input) const;
+    IConstraint* createInitialized(IFunction* fun, const std::string& input) const;
     /**Creates an instance of a Constraint
      * @param fun :: The function
      * @param expr :: The creation expression
      * @return A pointer to the created Constraint
      */
-    IConstraint* createInitialized(IFitFunction* fun, const Expression& expr) const;
+    IConstraint* createInitialized(IFunction* fun, const Expression& expr) const;
 
   private:
     friend struct Mantid::Kernel::CreateUsingNew<ConstraintFactoryImpl>;

Code/Mantid/Framework/API/inc/MantidAPI/FunctionDomain.h

@@ -5,9 +5,8 @@
 // Includes
 //----------------------------------------------------------------------
 #include "MantidAPI/DllConfig.h"
-#include "MantidKernel/Exception.h"
 
-#include <vector>
+#include <stdexcept>
 
 namespace Mantid
 {
@@ -45,31 +44,12 @@ namespace API
 class MANTID_API_DLL FunctionDomain
 {
 public:
-  /// Constructor.
-  FunctionDomain(size_t n);
   /// Virtual destructor
   virtual ~FunctionDomain(){}
-  /// Return the number of points, values, etc in the domain
-  virtual size_t size() const {return m_calculated.size();}
-  /// store i-th calculated value. 0 <= i < size()
-  virtual void setCalculated(size_t i,double value) {m_calculated[i] = value;}
-  /// get i-th calculated value. 0 <= i < size()
-  virtual double getCalculated(size_t i) const {return m_calculated[i];}
-  /// set a fitting data value
-  virtual void setFitData(size_t i,double value);
-  virtual void setFitData(const std::vector<double>& values);
-  /// get a fitting data value
-  virtual double getFitData(size_t i) const;
-  /// set a fitting weight
-  virtual void setFitWeight(size_t i,double value);
-  virtual void setFitWeights(const std::vector<double>& values);
-  /// get a fitting weight
-  virtual double getFitWeight(size_t i) const;
-protected:
-  void setDataSize();
-  std::vector<double> m_calculated; ///< buffer for calculated values
-  std::vector<double> m_data;    ///< buffer for fit data
-  std::vector<double> m_weights; ///< buffer for fitting weights (reciprocal errors)
+  /// Return the number of points in the domain
+  virtual size_t size() const  = 0;
+  /// Reset the the domain so it can be reused. Implement this method for domains with a state.
+  virtual void reset() const {}
 };
 
 } // namespace API

Code/Mantid/Framework/API/inc/MantidAPI/FunctionDomain1D.h

@@ -45,9 +45,11 @@ class MANTID_API_DLL FunctionDomain1D: public FunctionDomain
 {
 public:
   FunctionDomain1D(const std::vector<double>& xvalues);
-  /// get an x value
+  /// Return the number of arguments in the domain
+  virtual size_t size() const  {return m_X.size();}
+  /// Get an x value.
   /// @param i :: Index
-  double getX(size_t i) const {return m_X.at(i);}
+  const double* operator[](size_t i) const {return &m_X.at(i);}
 protected:
   std::vector<double> m_X; ///< vector of function arguments
 };