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ElasticIsoRotDiff.cpp
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ElasticIsoRotDiff.cpp
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// Mantid Coding standars <http://www.mantidproject.org/Coding_Standards>
// Main Module Header
#include "MantidCurveFitting/Functions/ElasticIsoRotDiff.h"
// Mantid Headers from the same project
#include "MantidCurveFitting/Constraints/BoundaryConstraint.h"
// Mantid headers from other projects
#include "MantidAPI/FunctionFactory.h"
#include "MantidAPI/IFunction.h"
#include "MantidKernel/make_unique.h"
// third party library headers
#include <boost/math/special_functions/bessel.hpp>
// standard library headers
#include <cmath>
#include <limits>
using BConstraint = Mantid::CurveFitting::Constraints::BoundaryConstraint;
namespace {
Mantid::Kernel::Logger g_log("IsoRotDiff");
}
namespace Mantid {
namespace CurveFitting {
namespace Functions {
DECLARE_FUNCTION(ElasticIsoRotDiff)
/**
* @brief Constructor where fitting parameters are declared
*/
ElasticIsoRotDiff::ElasticIsoRotDiff() {
// parameter "Height" declared in parent DeltaFunction constructor
// declareParameter("Height", 1.0);
declareParameter("Radius", 0.98, "Radius of rotation (Angstroms)");
declareAttribute("Q", API::IFunction::Attribute(0.3));
}
/**
* @brief Set constraints on fitting parameters
*/
void ElasticIsoRotDiff::init() {
// Ensure positive values for Height and Radius
auto HeightConstraint = Kernel::make_unique<BConstraint>(
this, "Height", std::numeric_limits<double>::epsilon(), true);
this->addConstraint(std::move(HeightConstraint));
auto RadiusConstraint = Kernel::make_unique<BConstraint>(
this, "Radius", std::numeric_limits<double>::epsilon(), true);
this->addConstraint(std::move(RadiusConstraint));
}
/**
* @brief Calculate intensity of the elastic signal
*/
double ElasticIsoRotDiff::HeightPrefactor() const {
const double R = this->getParameter("Radius");
const double Q = this->getAttribute("Q").asDouble();
// Penalize negative parameters
if (R < std::numeric_limits<double>::epsilon()) {
return std::numeric_limits<double>::infinity();
}
return pow(boost::math::sph_bessel(0, Q * R), 2);
}
} // namespace Functions
} // namespace CurveFitting
} // namespace Mantid