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Starting to implement (not finished). Refs #8109.
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Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/FullprofPolynomial.h
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#ifndef MANTID_CURVEFITTING_FULLPROFPOLYNOMIAL_H_ | ||
#define MANTID_CURVEFITTING_FULLPROFPOLYNOMIAL_H_ | ||
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#include "MantidKernel/System.h" | ||
#include "MantidCurveFitting/BackgroundFunction.h" | ||
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namespace Mantid | ||
{ | ||
namespace CurveFitting | ||
{ | ||
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/** FullprofPolynomial : Polynomial background defined in Fullprof | ||
Copyright © 2013 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://github.com/mantidproject/mantid> | ||
Code Documentation is available at: <http://doxygen.mantidproject.org> | ||
*/ | ||
class DLLExport FullprofPolynomial : public BackgroundFunction | ||
{ | ||
public: | ||
FullprofPolynomial(); | ||
virtual ~FullprofPolynomial(); | ||
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/// Overwrite IFunction base class | ||
std::string name()const{return "FullprofPolynomial";} | ||
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virtual const std::string category() const { return "Background";} | ||
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virtual void function1D(double* out, const double* xValues, const size_t nData)const; | ||
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virtual void functionDeriv1D(API::Jacobian* out, const double* xValues, const size_t nData); | ||
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// virtual void functionLocal(std::vector<double> &out, std::vector<double> xValues) const; | ||
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/// Returns the number of attributes associated with the function (polynomial order n) | ||
size_t nAttributes()const{return 1;} | ||
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/// Returns a list of attribute names | ||
std::vector<std::string> getAttributeNames()const; | ||
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/// Return a value of attribute attName | ||
Attribute getAttribute(const std::string& attName)const; | ||
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/// Set a value to attribute attName | ||
void setAttribute(const std::string& attName,const Attribute& ); | ||
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/// Check if attribute attName exists | ||
bool hasAttribute(const std::string& attName)const; | ||
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private: | ||
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/// Polynomial order | ||
int m_n; | ||
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/// Background origin position | ||
double m_bkpos; | ||
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/// Lower x boundary. | ||
double m_StartX; | ||
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/// Upper x boundary | ||
double m_EndX; | ||
}; | ||
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typedef boost::shared_ptr<FullprofPolynomial> FullprofPolynomial_sptr; | ||
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} // namespace CurveFitting | ||
} // namespace Mantid | ||
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#endif /* MANTID_CURVEFITTING_FULLPROFPOLYNOMIAL_H_ */ |
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Code/Mantid/Framework/CurveFitting/src/FullprofPolynomial.cpp
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#include "MantidCurveFitting/FullprofPolynomial.h" | ||
#include "MantidAPI/FunctionFactory.h" | ||
#include <boost/lexical_cast.hpp> | ||
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namespace Mantid | ||
{ | ||
namespace CurveFitting | ||
{ | ||
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DECLARE_FUNCTION(FullprofPolynomial) | ||
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//---------------------------------------------------------------------------------------------- | ||
/** Constructor | ||
*/ | ||
FullprofPolynomial::FullprofPolynomial():m_n(6), m_bkpos(1.) | ||
{ | ||
// Declare first 6th order polynomial as default | ||
for(int i=0; i<=m_n; ++i) | ||
{ | ||
std::string parName = "A" + boost::lexical_cast<std::string>(i); | ||
declareParameter(parName); | ||
} | ||
} | ||
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//---------------------------------------------------------------------------------------------- | ||
/** Destructor | ||
*/ | ||
FullprofPolynomial::~FullprofPolynomial() | ||
{ | ||
} | ||
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//---------------------------------------------------------------------------------------------- | ||
/** Function to calcualteFullprofPolynomial | ||
*/ | ||
void FullprofPolynomial::function1D(double* out, const double* xValues, const size_t nData)const | ||
{ | ||
// FIXME - Not correct | ||
// TODO - Make it correct | ||
/* | ||
x = tof*1.0/bkpos-1. | ||
pow_x = 1. | ||
for i in xrange(order): | ||
y_b += B[i] * pow_x | ||
pow_x = pow_x*x | ||
*/ | ||
throw std::runtime_error("Implement ASAP"); | ||
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// 1. Use a vector for all coefficient | ||
std::vector<double> coeff(m_n+1, 0.0); | ||
for (int i = 0; i < m_n+1; ++i) | ||
coeff[i] = getParameter(i); | ||
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// 2. Calculate | ||
for (size_t i = 0; i < nData; ++i) | ||
{ | ||
double x = xValues[i]; | ||
double temp = coeff[0]; | ||
double nx = x; | ||
for (int j = 1; j <= m_n; ++j) | ||
{ | ||
temp += coeff[j]*nx; | ||
nx *= x; | ||
} | ||
out[i] = temp; | ||
} | ||
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return; | ||
} | ||
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//---------------------------------------------------------------------------------------------- | ||
/** Function to calcualteFullprofPolynomial based on vector | ||
void FullprofPolynomial::functionLocal(std::vector<double> &out, std::vector<double> xValues) const | ||
{ | ||
size_t nData = xValues.size(); | ||
if (out.size() > xValues.size()) | ||
{ | ||
std::stringstream errss; | ||
errss << "Polynomial::functionLocal: input vector out has a larger size (" | ||
<< out.size() << ") than xValues's (" << nData << ")."; | ||
throw std::runtime_error(errss.str()); | ||
} | ||
for (size_t i = 0; i < nData; ++i) | ||
{ | ||
double x = xValues[i]; | ||
double temp = getParameter(0); | ||
double nx = x; | ||
for (int j = 1; j <= m_n; ++j) | ||
{ | ||
temp += getParameter(j)*nx; | ||
nx *= x; | ||
} | ||
out[i] = temp; | ||
} | ||
return; | ||
} | ||
*/ | ||
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//---------------------------------------------------------------------------------------------- | ||
/** Function to calculate derivative analytically | ||
*/ | ||
void FullprofPolynomial::functionDeriv1D(API::Jacobian* out, const double* xValues, const size_t nData) | ||
{ | ||
// FIXME - Not correct! | ||
// TODO - Re-do ASAP | ||
throw std::runtime_error("It is not correct!"); | ||
for (size_t i = 0; i < nData; i++) | ||
{ | ||
double x = xValues[i]; | ||
double nx = 1; | ||
for (int j = 0; j <= m_n; ++j) | ||
{ | ||
out->set(i, j, nx); | ||
nx *= x; | ||
} | ||
} | ||
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return; | ||
} | ||
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//---------------------------------------------------------------------------------------------- | ||
/** Get Attribute names | ||
* @return A list of attribute names (identical toFullprofPolynomial) | ||
*/ | ||
std::vector<std::string> FullprofPolynomial::getAttributeNames()const | ||
{ | ||
std::vector<std::string> res; | ||
res.push_back("n"); | ||
res.push_back("Bkpos"); | ||
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return res; | ||
} | ||
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//---------------------------------------------------------------------------------------------- | ||
/** Get Attribute | ||
* @param attName :: Attribute name. If it is not "n" exception is thrown. | ||
* @return a value of attribute attName | ||
* (identical toFullprofPolynomial) | ||
*/ | ||
API::IFunction::Attribute FullprofPolynomial::getAttribute(const std::string& attName)const | ||
{ | ||
if (attName == "n") | ||
{ | ||
return Attribute(m_n); | ||
} | ||
else if (attName == "Bkpos") | ||
return Attribute(m_bkpos); | ||
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throw std::invalid_argument("Polynomial: Unknown attribute " + attName); | ||
} | ||
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//---------------------------------------------------------------------------------------------- | ||
/** Set Attribute | ||
* @param attName :: The attribute name. If it is not "n" exception is thrown. | ||
* @param att :: An int attribute containing the new value. The value cannot be negative. | ||
* (identical toFullprofPolynomial) | ||
*/ | ||
void FullprofPolynomial::setAttribute(const std::string& attName,const API::IFunction::Attribute& att) | ||
{ | ||
if (attName == "n") | ||
{ | ||
// set theFullprofPolynomial order | ||
int attint = att.asInt(); | ||
if (attint < 0) | ||
{ | ||
throw std::invalid_argument("Polynomial:FullprofPolynomial order cannot be negative."); | ||
} | ||
else if (attint != 6 && attint != 12) | ||
{ | ||
throw std::runtime_error("FullprofPolynomial's order must be either 6 or 12. "); | ||
} | ||
else if (attint != m_n) | ||
{ | ||
// Only order is (either 6 or 12) and different from current order | ||
clearAllParameters(); | ||
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m_n = attint; | ||
for(int i=0; i<=m_n; ++i) | ||
{ | ||
std::string parName = "A" + boost::lexical_cast<std::string>(i); | ||
declareParameter(parName); | ||
} | ||
} | ||
} | ||
else if (attName == "Bkpos") | ||
{ | ||
// Background original position | ||
m_bkpos = att.asDouble(); | ||
} | ||
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return; | ||
} | ||
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//---------------------------------------------------------------------------------------------- | ||
/** Check if attribute attName exists | ||
*/ | ||
bool FullprofPolynomial::hasAttribute(const std::string& attName)const | ||
{ | ||
bool has = false; | ||
if (attName == "n") | ||
has = true; | ||
else if (attName == "Bkpos") | ||
has = true; | ||
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return has; | ||
} | ||
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} // namespace CurveFitting | ||
} // namespace Mantid |
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Code/Mantid/Framework/CurveFitting/test/FullprofPolynomialTest.h
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#ifndef MANTID_CURVEFITTING_FULLPROFPOLYNOMIALTEST_H_ | ||
#define MANTID_CURVEFITTING_FULLPROFPOLYNOMIALTEST_H_ | ||
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#include <cxxtest/TestSuite.h> | ||
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#include "MantidCurveFitting/FullprofPolynomial.h" | ||
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using Mantid::CurveFitting::FullprofPolynomial; | ||
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class FullprofPolynomialTest : 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 FullprofPolynomialTest *createSuite() { return new FullprofPolynomialTest(); } | ||
static void destroySuite( FullprofPolynomialTest *suite ) { delete suite; } | ||
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void test_Something() | ||
{ | ||
TSM_ASSERT( "You forgot to write a test!", 0); | ||
} | ||
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}; | ||
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#endif /* MANTID_CURVEFITTING_FULLPROFPOLYNOMIALTEST_H_ */ |