diff --git a/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/SplineSmoothing.h b/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/SplineSmoothing.h
index 21b74320570fc4be36a548f19d2d345bf1b5dac8..3c95fe4d0f927d458811de8854ffba1ab3ea2b70 100644
--- a/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/SplineSmoothing.h
+++ b/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/SplineSmoothing.h
@@ -61,7 +61,7 @@ private:
void exec();
/// smooth a single spectrum of the workspace
- void smoothSpectrum(int index);
+ void smoothSpectrum(int index, int maxBreaks);
/// calculate derivatives for a single spectrum
void calculateSpectrumDerivatives(int index, int order);
@@ -81,7 +81,7 @@ private:
/// choose points to define a spline and smooth the data
void selectSmoothingPoints(API::MatrixWorkspace_const_sptr inputWorkspace,
- size_t row);
+ size_t row, int maxBreaks);
/// calculate the spline based on the smoothing points chosen
void calculateSmoothing(API::MatrixWorkspace_const_sptr inputWorkspace,
diff --git a/Code/Mantid/Framework/CurveFitting/src/SplineSmoothing.cpp b/Code/Mantid/Framework/CurveFitting/src/SplineSmoothing.cpp
index cd8f927f1b604c449bffd99f6cc62acc2d04dc88..9cac9523f02913279baf3857de8585df1cf1611f 100644
--- a/Code/Mantid/Framework/CurveFitting/src/SplineSmoothing.cpp
+++ b/Code/Mantid/Framework/CurveFitting/src/SplineSmoothing.cpp
@@ -69,6 +69,12 @@ void SplineSmoothing::init() {
errorSizeValidator->setLower(0.0);
declareProperty("Error", 0.05, errorSizeValidator,
"The amount of error we wish to tolerate in smoothing");
+
+ auto numOfBreaks = boost::make_shared<BoundedValidator<int>>();
+ numOfBreaks->setLower(0);
+ declareProperty("MaxNumberOfBreaks", M_START_SMOOTH_POINTS, numOfBreaks,
+ "To set the positions of the break-points, default 10 "
+ "equally spaced real values in interval 0.0 - 1.0");
}
//----------------------------------------------------------------------------------------------
@@ -80,6 +86,9 @@ void SplineSmoothing::exec() {
int histNo = static_cast<int>(m_inputWorkspace->getNumberHistograms());
int order = static_cast<int>(getProperty("DerivOrder"));
+ // retrieving number of breaks
+ int maxBreaks = static_cast<int>(getProperty("MaxNumberOfBreaks"));
+
m_inputWorkspacePointData = convertBinnedData(m_inputWorkspace);
m_outputWorkspace = setupOutputWorkspace(m_inputWorkspacePointData, histNo);
@@ -90,7 +99,7 @@ void SplineSmoothing::exec() {
Progress pgress(this, 0.0, 1.0, histNo);
for (int i = 0; i < histNo; ++i) {
- smoothSpectrum(i);
+ smoothSpectrum(i, maxBreaks);
calculateSpectrumDerivatives(i, order);
pgress.report();
}
@@ -105,13 +114,14 @@ void SplineSmoothing::exec() {
/** Smooth a single spectrum of the input workspace
*
* @param index :: index of the spectrum to smooth
+ * @param maxBreaks :: the number to set the positions of the break-points
*/
-void SplineSmoothing::smoothSpectrum(int index) {
+void SplineSmoothing::smoothSpectrum(int index, int maxBreaks) {
m_cspline = boost::make_shared<BSpline>();
m_cspline->setAttributeValue("Uniform", false);
// choose some smoothing points from input workspace
- selectSmoothingPoints(m_inputWorkspacePointData, index);
+ selectSmoothingPoints(m_inputWorkspacePointData, index, maxBreaks);
performAdditionalFitting(m_inputWorkspacePointData, index);
// compare the data set against our spline
@@ -204,10 +214,9 @@ SplineSmoothing::convertBinnedData(MatrixWorkspace_sptr workspace) {
* @param outputWorkspace :: The output workspace
* @param row :: The row of spectra to use
*/
-void
-SplineSmoothing::calculateSmoothing(MatrixWorkspace_const_sptr inputWorkspace,
- MatrixWorkspace_sptr outputWorkspace,
- size_t row) const {
+void SplineSmoothing::calculateSmoothing(
+ MatrixWorkspace_const_sptr inputWorkspace,
+ MatrixWorkspace_sptr outputWorkspace, size_t row) const {
// define the spline's parameters
const auto &xIn = inputWorkspace->readX(row);
size_t nData = xIn.size();
@@ -300,20 +309,26 @@ void SplineSmoothing::addSmoothingPoints(const std::set<int> &points,
*
* @param inputWorkspace :: The input workspace containing noisy data
* @param row :: The row of spectra to use
+ * @param maxBreaks :: the number to set the positions of the break-points
*/
void SplineSmoothing::selectSmoothingPoints(
- MatrixWorkspace_const_sptr inputWorkspace, size_t row) {
+ MatrixWorkspace_const_sptr inputWorkspace, size_t row, int maxBreaks) {
std::set<int> smoothPts;
const auto &xs = inputWorkspace->readX(row);
const auto &ys = inputWorkspace->readY(row);
int xSize = static_cast<int>(xs.size());
-
+ // if retrienved value is default zero
+ if (maxBreaks == 0) {
+ setProperty("MaxNumberOfBreaks", xs.size());
+ maxBreaks = getProperty("MaxNumberOfBreaks");
+ }
// number of points to start with
- int numSmoothPts(M_START_SMOOTH_POINTS);
+ int numSmoothPts(maxBreaks);
// evenly space initial points over data set
int delta = xSize / numSmoothPts;
+
for (int i = 0; i < xSize; i += delta) {
smoothPts.insert(i);
}
@@ -322,7 +337,7 @@ void SplineSmoothing::selectSmoothingPoints(
bool resmooth(true);
while (resmooth) {
// if we're using all points then we can't do anything more.
- if (smoothPts.size() >= xs.size() - 1)
+ if (smoothPts.size() > (unsigned)(maxBreaks + 2))
break;
addSmoothingPoints(smoothPts, xs.data(), ys.data());
diff --git a/Code/Mantid/Framework/CurveFitting/test/SplineSmoothingTest.h b/Code/Mantid/Framework/CurveFitting/test/SplineSmoothingTest.h
index 341b1464d09ed59f1992adc60b98eddbdec36574..cc28ba8c4361c88f6d91c53231d3120d033fdc9b 100644
--- a/Code/Mantid/Framework/CurveFitting/test/SplineSmoothingTest.h
+++ b/Code/Mantid/Framework/CurveFitting/test/SplineSmoothingTest.h
@@ -8,94 +8,92 @@
using Mantid::CurveFitting::SplineSmoothing;
-class SplineSmoothingTest : public CxxTest::TestSuite
-{
+class SplineSmoothingTest : 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 SplineSmoothingTest *createSuite() { return new SplineSmoothingTest(); }
- static void destroySuite( SplineSmoothingTest *suite ) { delete suite; }
-
- //Functor for generating data
- struct SplineFunc
- {
- double operator()(double x, int)
- {
- return std::sin(x);
- }
+ static SplineSmoothingTest *createSuite() {
+ return new SplineSmoothingTest();
+ }
+ static void destroySuite(SplineSmoothingTest *suite) { delete suite; }
+
+ // Functor for generating data
+ struct SplineFunc {
+ double operator()(double x, int) { return std::sin(x); }
};
- void test_Init()
- {
+ void test_Init() {
SplineSmoothing alg;
- TS_ASSERT_THROWS_NOTHING( alg.initialize() )
- TS_ASSERT( alg.isInitialized() )
+ TS_ASSERT_THROWS_NOTHING(alg.initialize())
+ TS_ASSERT(alg.isInitialized())
}
-
- void testExec()
- {
+
+ void testExec() {
using namespace Mantid::API;
- //number of derivatives and spectra
- const int order (2), spectra(2);
+ // number of derivatives and spectra
+ const int order(2), spectra(2);
- //create a binned workspace
- MatrixWorkspace_sptr inputWorkspace = WorkspaceCreationHelper::Create2DWorkspaceFromFunction(SplineFunc(), spectra, 0, 5, 0.02, false);
+ // create a binned workspace
+ MatrixWorkspace_sptr inputWorkspace =
+ WorkspaceCreationHelper::Create2DWorkspaceFromFunction(
+ SplineFunc(), spectra, 0, 5, 0.02, false);
- //setup algorithm
+ // setup algorithm
SplineSmoothing alg;
runAlgorithm(alg, order, inputWorkspace);
checkOutput(alg);
}
- void testExecHistogramData()
- {
+ void testExecHistogramData() {
using namespace Mantid::API;
- //number of derivatives and spectra
- const int order (2), spectra(1);
+ // number of derivatives and spectra
+ const int order(2), spectra(1);
- //create a binned workspace
- MatrixWorkspace_sptr inputWorkspace = WorkspaceCreationHelper::Create2DWorkspaceFromFunction(SplineFunc(), spectra, 0, 5, 0.02, true);
+ // create a binned workspace
+ MatrixWorkspace_sptr inputWorkspace =
+ WorkspaceCreationHelper::Create2DWorkspaceFromFunction(
+ SplineFunc(), spectra, 0, 5, 0.02, true);
SplineSmoothing alg;
runAlgorithm(alg, order, inputWorkspace);
checkOutput(alg);
}
-
- void testExecMultipleHistograms()
- {
+
+ void testExecMultipleHistograms() {
using namespace Mantid::API;
- //number of derivatives and spectra
- const int order (2), spectra(3);
+ // number of derivatives and spectra
+ const int order(2), spectra(3);
- //create a binned workspace
- MatrixWorkspace_sptr inputWorkspace = WorkspaceCreationHelper::Create2DWorkspaceFromFunction(SplineFunc(), spectra, 0, 5, 0.02, true);
+ // create a binned workspace
+ MatrixWorkspace_sptr inputWorkspace =
+ WorkspaceCreationHelper::Create2DWorkspaceFromFunction(
+ SplineFunc(), spectra, 0, 5, 0.02, true);
SplineSmoothing alg;
runAlgorithm(alg, order, inputWorkspace);
checkOutput(alg);
}
- void checkOutput(const SplineSmoothing& alg) const
- {
+ void checkOutput(const SplineSmoothing &alg) const {
using namespace Mantid::API;
MatrixWorkspace_const_sptr ows = alg.getProperty("OutputWorkspace");
WorkspaceGroup_const_sptr derivs = alg.getProperty("OutputWorkspaceDeriv");
- for (size_t i = 0; i < ows->getNumberHistograms(); ++i)
- {
- MatrixWorkspace_const_sptr derivsWs = boost::dynamic_pointer_cast<const MatrixWorkspace>(derivs->getItem(i));
- const auto & xs = ows->readX(i);
- const auto & ys = ows->readY(i);
- const auto & d1 = derivsWs->readY(0);
- const auto & d2 = derivsWs->readY(1);
-
- //check output for consistency
- for(size_t j = 0; j < ys.size(); ++j)
- {
+ for (size_t i = 0; i < ows->getNumberHistograms(); ++i) {
+ MatrixWorkspace_const_sptr derivsWs =
+ boost::dynamic_pointer_cast<const MatrixWorkspace>(
+ derivs->getItem(i));
+ const auto &xs = ows->readX(i);
+ const auto &ys = ows->readY(i);
+ const auto &d1 = derivsWs->readY(0);
+ const auto &d2 = derivsWs->readY(1);
+
+ // check output for consistency
+ for (size_t j = 0; j < ys.size(); ++j) {
TS_ASSERT_DELTA(ys[j], std::sin(xs[j]), 1e-4);
TS_ASSERT_DELTA(d1[j], std::cos(xs[j]), 1e-1);
TS_ASSERT_DELTA(d2[j], -std::sin(xs[j]), 1e-1);
@@ -103,23 +101,22 @@ public:
}
}
- void runAlgorithm(SplineSmoothing& alg, int order, const Mantid::API::MatrixWorkspace_sptr& iws) const
- {
+ void runAlgorithm(SplineSmoothing &alg, int order,
+ const Mantid::API::MatrixWorkspace_sptr &iws) const {
alg.initialize();
alg.setChild(true);
alg.setPropertyValue("OutputWorkspace", "Anon");
alg.setPropertyValue("OutputWorkspaceDeriv", "AnonDerivs");
- TS_ASSERT_THROWS_NOTHING( alg.setProperty("Error", 0.05));
- TS_ASSERT_THROWS_NOTHING( alg.setProperty("DerivOrder", order));
+ TS_ASSERT_THROWS_NOTHING(alg.setProperty("Error", 0.05));
+ TS_ASSERT_THROWS_NOTHING(alg.setProperty("DerivOrder", order));
+ TS_ASSERT_THROWS_NOTHING(alg.setProperty("MaxNumberOfBreaks", 50));
alg.setProperty("InputWorkspace", iws);
- TS_ASSERT_THROWS_NOTHING( alg.execute() );
- TS_ASSERT( alg.isExecuted() );
+ TS_ASSERT_THROWS_NOTHING(alg.execute());
+ TS_ASSERT(alg.isExecuted());
}
-
};
-
#endif /* MANTID_ALGORITHMS_SPLINETEST_H_ */
diff --git a/Code/Mantid/docs/source/algorithms/SplineSmoothing-v1.rst b/Code/Mantid/docs/source/algorithms/SplineSmoothing-v1.rst
index e2b1c96d2c2a4328efccd69e410bf72c25447b55..ab55e85c12b1abac93185d55cbb269c98fca4a7f 100644
--- a/Code/Mantid/docs/source/algorithms/SplineSmoothing-v1.rst
+++ b/Code/Mantid/docs/source/algorithms/SplineSmoothing-v1.rst
@@ -10,14 +10,30 @@ Description
-----------
The algorithm performs a smoothing of the input data using a cubic
-spline. The algorithm takes a 2D workspace and generates a spline for
-each of the spectra to approximate a fit of the data.
+spline. The algorithm takes a 2D workspace and generates a spline
+for each of the spectra to approximate a fit of the data.
Optionally, this algorithm can also calculate the first and second
derivatives of each of the interpolated points as a side product.
Setting the DerivOrder property to zero will force the algorithm to
calculate no derivatives.
+The algorithm allows user to include number of breaking points which
+will enable the algorithm to execute functions with large number of
+spikes or noise. With the control of number of breaking points, user
+will be able to execute :ref:`SplineSmoothing <algm-SplineSmoothing-v1>`
+algorithm in small period of time. The lower breaking points number is
+set the faster algorithm will execute the function but it will not
+produce high quality smoothing function. By inserting high number of
+breaking points, a detailed smoothing function can also be produced.
+
+Users are also able to successfully apply the algorithm to a workspace
+with multiple spectrums, which would generate an output of workspace
+with multiple spectrums of :ref:`SplineSmoothing <algm-SplineSmoothing-v1>`
+algorithm applied to it. `BSpline <http://www.mantidproject.org/BSpline>`_
+can be used to help you understand break-points in further detail.
+
+
For Histogram Workspaces
########################