Skip to content

Commit

Permalink
Re #11131. Unit tests for numeric parameter calculations.
Browse files Browse the repository at this point in the history
  • Loading branch information
@mantid-roman
mantid-roman committed Mar 5, 2015
1 parent 9cc6163 commit d12cf04
Show file tree
Hide file tree
Showing 5 changed files with 290 additions and 4 deletions.
1 change: 0 additions & 1 deletion Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/BackToBackExponential.h
View file
Expand Up @@ -65,7 +65,6 @@ class DLLExport BackToBackExponential : public PeakParametersNumeric {
virtual void functionDeriv1D(API::Jacobian *out, const double *xValues,
const size_t nData);

//double operator()(double) const;
std::pair<double,double> getExtent() const;

protected:
Expand Down
6 changes: 6 additions & 0 deletions Code/Mantid/Framework/CurveFitting/src/PeakParametersNumeric.cpp
View file
Expand Up @@ -95,6 +95,8 @@ double PeakParametersNumeric::fwhm() const {
/// to defineWidthParameter(...).
/// @param w :: New value for the width.
void PeakParametersNumeric::setFwhm(const double w) {
const double c = centre();
const double h = height();
double wOld = fwhm();
double factor = w / wOld;
for (size_t i = 0; i < m_widthIndices.size(); ++i) {
Expand All @@ -113,6 +115,10 @@ void PeakParametersNumeric::setFwhm(const double w) {
}
setParameter(index, value);
}
// The width parameters can shift the centre and height,
// restore them.
setCentre(c);
setHeight(h);
}

/// Calculate function value for a single argument.
Expand Down
2 changes: 0 additions & 2 deletions Code/Mantid/Framework/CurveFitting/test/ChebfunBaseTest.h
View file
Expand Up @@ -6,8 +6,6 @@
#include "MantidCurveFitting/ChebfunBase.h"
#include <cmath>

#include "C:/Users/hqs74821/Work/Mantid_stuff/Testing/class/MyTestDef.h"

using namespace Mantid;
using namespace Mantid::API;
using namespace Mantid::CurveFitting;
Expand Down
2 changes: 1 addition & 1 deletion Code/Mantid/Framework/CurveFitting/test/IPeakFunctionIntensityTest.h
View file
Expand Up @@ -75,7 +75,7 @@ class IPeakFunctionIntensityTest : public CxxTest::TestSuite {
"), but intensity changed from " + DBL2STR(oldIntensity) +
" to " + DBL2STR(newIntensity) + " (ratio " +
DBL2STR(intensityRatio) + ").",
intensityRatio, heightRatio, 1e-10);
intensityRatio, heightRatio, 1e-8);
}

initialIntensities = newIntensities;
Expand Down
283 changes: 283 additions & 0 deletions Code/Mantid/Framework/CurveFitting/test/PeakParametersNumericTest.h
View file
@@ -0,0 +1,283 @@
#ifndef PEAKPARAMETERSNUMERICTEST_H_
#define PEAKPARAMETERSNUMERICTEST_H_

#include <cxxtest/TestSuite.h>

#include "MantidCurveFitting/PeakParametersNumeric.h"
#include "MantidCurveFitting/BackToBackExponential.h"
#include <cmath>

using namespace Mantid;
using namespace Mantid::API;
using namespace Mantid::CurveFitting;

class GaussFun : public PeakParametersNumeric {
public:
std::pair<double,double> getExtent() const
{
double c = getParameter("c");
double w = getTrueFwhm();
return std::make_pair(c - 2*w, c + 2*w);
}

virtual double getTrueFwhm() const = 0;
};


class GaussLinearW : public GaussFun {
public:
/// Default constructor.
GaussLinearW() : GaussFun() {
declareParameter("h",1.0);
declareParameter("s",1.0);
declareParameter("c",0.0);

defineCentreParameter("c");
defineHeightParameter("h");
defineWidthParameter("s",Linear);
}

std::string name() const { return "GaussLinearW"; }
virtual const std::string category() const { return "Peak"; }
virtual void function1D(double *out, const double *xValues,
const size_t nData) const
{
double h = getParameter("h");
double s = getParameter("s");
double c = getParameter("c");

for(size_t i = 0; i < nData; ++i)
{
double tmp = (xValues[i] - c ) / s;
out[i] = h * exp(- tmp * tmp / 2 );
}
}

double getTrueFwhm() const
{
double s = getParameter("s");
return 2 * sqrt(2.0 * log(2.0)) * s;
}

protected:
virtual void functionLocal(double *, const double *, const size_t) const {}
virtual void functionDerivLocal(API::Jacobian *, const double *,
const size_t) {}
double expWidth() const;
};

class GaussInverseW : public GaussFun {
public:
/// Default constructor.
GaussInverseW() : GaussFun() {
declareParameter("h",1.0);
declareParameter("s",1.0);
declareParameter("c",0.0);

defineCentreParameter("c");
defineHeightParameter("h");
defineWidthParameter("s",Inverse);
}

std::string name() const { return "GaussInverseW"; }
virtual const std::string category() const { return "Peak"; }
virtual void function1D(double *out, const double *xValues,
const size_t nData) const
{
double h = getParameter("h");
double s = getParameter("s");
double c = getParameter("c");

for(size_t i = 0; i < nData; ++i)
{
double tmp = (xValues[i] - c ) * s;
out[i] = h * exp(- tmp * tmp / 2 );
}
}

double getTrueFwhm() const
{
double s = getParameter("s");
return 2 * sqrt(2.0 * log(2.0)) / s;
}

protected:
virtual void functionLocal(double *, const double *, const size_t) const {}
virtual void functionDerivLocal(API::Jacobian *, const double *,
const size_t) {}
double expWidth() const;
};

class GaussSquaredW : public GaussFun {
public:
/// Default constructor.
GaussSquaredW() : GaussFun() {
declareParameter("h",1.0);
declareParameter("s",1.0);
declareParameter("c",0.0);

defineCentreParameter("c");
defineHeightParameter("h");
defineWidthParameter("s",Square);
}

std::string name() const { return "GaussSquaredW"; }
virtual const std::string category() const { return "Peak"; }
virtual void function1D(double *out, const double *xValues,
const size_t nData) const
{
double h = getParameter("h");
double s = getParameter("s");
double c = getParameter("c");

for(size_t i = 0; i < nData; ++i)
{
double tmp = (xValues[i] - c );
out[i] = h * exp(- tmp * tmp / 2 / s );
}
}

double getTrueFwhm() const
{
double s = getParameter("s");
return 2 * sqrt(2.0 * log(2.0) * s);
}

protected:
virtual void functionLocal(double *, const double *, const size_t) const {}
virtual void functionDerivLocal(API::Jacobian *, const double *,
const size_t) {}
double expWidth() const;
};


class PeakParametersNumericTest : public CxxTest::TestSuite {
public:

void test_GaussLinearW()
{
do_test_Gauss(GaussLinearW(),1e-7);
}

void test_GaussInverseW()
{
do_test_Gauss(GaussInverseW(),1e-4);
}

void test_GaussSquaredW()
{
do_test_Gauss(GaussSquaredW(),1e-7);
}

void test_Back2Back()
{
BackToBackExponential fun;
fun.initialize();
double tol = 1e-4;
TS_ASSERT_DELTA(fun.centre(), 0.0335, tol);
TS_ASSERT_DELTA(fun.height(), 2.0953, tol);
TS_ASSERT_DELTA(fun.fwhm(), 0.4027, tol);

double dh;
double x = fun.centre() - tol;
fun.function1D(&dh,&x,1);
TS_ASSERT( dh < fun.height() );

x = fun.centre() + tol;
fun.function1D(&dh,&x,1);
TS_ASSERT( dh < fun.height() );

auto range = fun.getExtent();
double left = 0.0;
double right = 0.0;
dh = fun.height() / 2;
for(double x = range.first; x < range.second; x += tol)
{
double y;
fun.function1D(&y,&x,1);
if (left == 0.0 && y >= dh )
{
left = x;
}
if (left != 0.0 && right == 0.0 && y <= dh )
{
right = x;
break;
}
}
TS_ASSERT_DELTA(right - left, fun.fwhm(), tol);

fun.setCentre(0.0);
TS_ASSERT_DELTA(fun.centre(), 0.0, tol);
TS_ASSERT_DELTA(fun.height(), 2.0953, tol);
TS_ASSERT_DELTA(fun.fwhm(), 0.4027, tol);

fun.setCentre(-1.0);
TS_ASSERT_DELTA(fun.centre(), -1.0, tol);
TS_ASSERT_DELTA(fun.height(), 2.0953, tol);
TS_ASSERT_DELTA(fun.fwhm(), 0.4027, tol);

fun.setHeight(1.0);
TS_ASSERT_DELTA(fun.centre(), -1.0, tol);
TS_ASSERT_DELTA(fun.height(), 1.0, tol);
TS_ASSERT_DELTA(fun.fwhm(), 0.4027, tol);
std::cerr << fun.intensity() << std::endl;

fun.setHeight(10.0);
TS_ASSERT_DELTA(fun.centre(), -1.0, tol);
TS_ASSERT_DELTA(fun.height(), 10.0, tol);
TS_ASSERT_DELTA(fun.fwhm(), 0.4027, tol);
std::cerr << fun.intensity() << std::endl;

fun.setFwhm(1.0);
TS_ASSERT_DELTA(fun.centre(), -1.0, tol);
TS_ASSERT_DELTA(fun.height(), 10.0, tol);
TS_ASSERT_DELTA(fun.fwhm(), 1.0, tol);

}

private:

void do_test_Gauss(GaussFun& fun, double tol)
{
//std::cerr << fun.centre() << ' ' << fun.height() << ' ' << fun.fwhm() - fun.getTrueFwhm() << std::endl;
TS_ASSERT_DELTA(fun.centre(), 0.0, tol);
TS_ASSERT_DELTA(fun.height(), 1.0, tol);
TS_ASSERT_DELTA(fun.fwhm(), fun.getTrueFwhm(), tol);

fun.setHeight(2.1);
TS_ASSERT_DELTA(fun.centre(), 0.0, tol);
TS_ASSERT_DELTA(fun.height(), 2.1, tol);
TS_ASSERT_DELTA(fun.fwhm(), fun.getTrueFwhm(), tol);

fun.setHeight(0.3);
TS_ASSERT_DELTA(fun.centre(), 0.0, tol);
TS_ASSERT_DELTA(fun.height(), 0.3, tol);
TS_ASSERT_DELTA(fun.fwhm(), fun.getTrueFwhm(), tol);

fun.setCentre(1.3);
TS_ASSERT_DELTA(fun.centre(), 1.3, tol);
TS_ASSERT_DELTA(fun.height(), 0.3, tol);
TS_ASSERT_DELTA(fun.fwhm(), fun.getTrueFwhm(), tol);

fun.setCentre(-1.3);
TS_ASSERT_DELTA(fun.centre(), -1.3, tol);
TS_ASSERT_DELTA(fun.height(), 0.3, tol);
TS_ASSERT_DELTA(fun.fwhm(), fun.getTrueFwhm(), tol);

fun.setFwhm(2.0);
TS_ASSERT_DELTA(fun.centre(), -1.3, tol);
TS_ASSERT_DELTA(fun.height(), 0.3, tol);
TS_ASSERT_DELTA(fun.fwhm(), fun.getTrueFwhm(), tol);
TS_ASSERT_DELTA(fun.fwhm(), 2.0, tol);

fun.setFwhm(0.001);
TS_ASSERT_DELTA(fun.centre(), -1.3, tol);
TS_ASSERT_DELTA(fun.height(), 0.3, tol);
TS_ASSERT_DELTA(fun.fwhm(), fun.getTrueFwhm(), tol);
TS_ASSERT_DELTA(fun.fwhm(), 0.001, tol);
}

};

#endif /*PEAKPARAMETERSNUMERICTEST_H_*/

0 comments on commit d12cf04

Please sign in to comment.