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Re #4158. Started refactoring functions
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Code/Mantid/Framework/API/inc/MantidAPI/FunctionDomain1D.h
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| #ifndef MANTID_API_FUNCTIONDOMAIN1D_H_ | ||
| #define MANTID_API_FUNCTIONDOMAIN1D_H_ | ||
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| //---------------------------------------------------------------------- | ||
| // Includes | ||
| //---------------------------------------------------------------------- | ||
| #include "MantidAPI/FunctionDomain.h" | ||
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| #include <vector> | ||
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| 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 © 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 FunctionDomain1D: public FunctionDomain | ||
| { | ||
| public: | ||
| FunctionDomain1D(const std::vector<double>& xvalues); | ||
| /// get an x value | ||
| /// @param i :: Index | ||
| double getX(size_t i) const {return m_X.at(i);} | ||
| protected: | ||
| std::vector<double> m_X; ///< vector of function arguments | ||
| }; | ||
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| } // namespace API | ||
| } // namespace Mantid | ||
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| #endif /*MANTID_API_FUNCTIONDOMAIN1D_H_*/ |
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| Original file line number | Diff line number | Diff line change |
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| @@ -0,0 +1,153 @@ | ||
| #ifndef MANTID_API_IFUNCTION1D_H_ | ||
| #define MANTID_API_IFUNCTION1D_H_ | ||
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| //---------------------------------------------------------------------- | ||
| // Includes | ||
| //---------------------------------------------------------------------- | ||
| #include "MantidAPI/DllConfig.h" | ||
| #include "MantidAPI/IFunction.h" | ||
| #include "MantidAPI/FunctionDomain1D.h" | ||
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| namespace Mantid | ||
| { | ||
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| namespace CurveFitting | ||
| { | ||
| class Fit; | ||
| } | ||
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| namespace API | ||
| { | ||
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| //---------------------------------------------------------------------- | ||
| // Forward declaration | ||
| //---------------------------------------------------------------------- | ||
| class MatrixWorkspace; | ||
| class Jacobian; | ||
| class ParameterTie; | ||
| class IConstraint; | ||
| class ParameterReference; | ||
| class FunctionHandler; | ||
| /** This is an interface to a fitting function - a semi-abstarct class. | ||
| Functions derived from IFunctionMW can be used with the Fit algorithm. | ||
| IFunctionMW defines the structure of a fitting funtion. | ||
| A function has a number of named parameters (not arguments), type double, on which it depends. | ||
| Parameters must be declared either in the constructor or in the init() method | ||
| of a derived class with method declareParameter(...). Method nParams() returns | ||
| the number of declared parameters. A parameter can be accessed either by its name | ||
| or the index. For example in case of Gaussian the parameters can be "Height", | ||
| "PeakCentre" and "Sigma". | ||
| To fit a function to a set of data its parameters must be adjusted so that the difference | ||
| between the data and the corresponding function values were minimized. This is the aim | ||
| of the Fit algorithm. But Fit does not work with the declared parameters directly. | ||
| Instead it uses other - active - parameters. The active parameters can be a subset of the | ||
| declared parameters or completely different ones. The rationale for this is following. | ||
| The fitting parameters sometimes need to be fixed during the fit or "tied" (expressed | ||
| in terms of other parameters). In this case the active parameters will be those | ||
| declared parameters which are not tied in any sence. Also some of the declared parameters | ||
| can be unsuitable for the use in a fitting algorithm. In this case different active parameters | ||
| can be used in place of the inefficient declared parameters. An example is Gaussian where | ||
| "Sigma" makes the fit unstable. So in the fit it can be replaced with variable Weight = 1 / Sigma | ||
| which is more efficient. The number of active parameters (returned by nActive()) cannot be | ||
| greater than nParams(). The function which connects the active parameters with the declared ones | ||
| must be monotonic so that the forward and backward transformations between the two sets are | ||
| single-valued (this is my understanding). At the moment only simple one to one transformations | ||
| of Weight - Sigma type are allowed. More complecated cases of simultaneous transformations of | ||
| several parameters are not supported. | ||
| The active parameters can be accessed by their index. The implementations of the access method | ||
| for both active and declared parameters must ensure that any changes to one of them | ||
| immediately reflected on the other so that the two are consistent at any moment. | ||
| IFunctionMW declares method nameOfActive(size_t i) which returns the name of the declared parameter | ||
| corresponding to the i-th active parameter. I am not completely sure in the usefulness of it. | ||
| IFunctionMW provides methods for tying and untying parameters. Only the declared parameters can be | ||
| tied. A tied parameter cannot be active. When a parameter is tied it becomes inactive. | ||
| This implies that the number of active parameters is variable and can change at runtime. | ||
| Method addConstraint adds constraints on possible values of a declared parameter. Constraints | ||
| and ties are used only in fitting. | ||
| The main method of IFunctionMW is called function(out,xValues,nData). It calculates nData output values | ||
| out[i] at arguments xValues[i]. Implement functionDeriv method for the function to be used with | ||
| fitting algorithms using derivatives. functionDeriv calculates patrial derivatives of the | ||
| function with respect to the fitting parameters. | ||
| Any non-fitting parameters can be implemented as attributes (class IFunctionMW::Attribute). | ||
| An attribute can have one of three types: std::string, int, or double. The type is set at construction | ||
| and cannot be changed later. To read or write the attributes there are two ways. If the type | ||
| is known the type specific accessors can be used, e.g. asString(), asInt(). Otherwise the | ||
| IFunctionMW::AttributeVisitor can be used. It provides alternative virtual methods to access | ||
| attributes of each type. When creating a function from a string (using FunctionFactory::creaeInitialized(...)) | ||
| the attributes must be set first, before any fitting parameter, as the number and names of the parameters | ||
| can depend on the attributes. | ||
| @author Roman Tolchenov, Tessella Support Services plc | ||
| @date 16/10/2009 | ||
| Copyright © 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 IFunction1D: public virtual IFunction | ||
| { | ||
| public: | ||
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| /// Constructor | ||
| IFunction1D():IFunction(){} | ||
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| /* Overidden methods */ | ||
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| virtual void function(FunctionDomain& )const; | ||
| void functionDeriv(FunctionDomain& domain, Jacobian& jacobian); | ||
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| //boost::shared_ptr<API::MatrixWorkspace> createCalculatedWorkspace( | ||
| // boost::shared_ptr<const API::MatrixWorkspace> inWS, | ||
| // size_t wi, | ||
| // const std::vector<double>& sd = std::vector<double>() | ||
| // ); | ||
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| protected: | ||
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| /// Function you want to fit to. | ||
| virtual void function1D(FunctionDomain1D&)const = 0; | ||
| /// Derivatives of function with respect to active parameters | ||
| virtual void functionDeriv1D(FunctionDomain1D&, Jacobian& out); | ||
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| /// Calculate numerical derivatives | ||
| void calNumericalDeriv(FunctionDomain1D& domain, Jacobian& out); | ||
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| mutable std::vector<double> m_tmpFunctionOutputMinusStep; | ||
| mutable std::vector<double> m_tmpFunctionOutputPlusStep; | ||
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| /// Static reference to the logger class | ||
| static Kernel::Logger& g_log; | ||
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| /// Making a friend | ||
| friend class CurveFitting::Fit; | ||
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| }; | ||
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| } // namespace API | ||
| } // namespace Mantid | ||
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| #endif /*MANTID_API_IFUNCTION1D_H_*/ |
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