diff --git a/Code/Mantid/Framework/API/inc/MantidAPI/IFunction.h b/Code/Mantid/Framework/API/inc/MantidAPI/IFunction.h
index ef12bf8e9776e5f7aeda4c2cba2f1df7883976e5..e5640cd2ae8fe53ee88f9a8754898fe962e519c4 100644
--- a/Code/Mantid/Framework/API/inc/MantidAPI/IFunction.h
+++ b/Code/Mantid/Framework/API/inc/MantidAPI/IFunction.h
@@ -164,10 +164,12 @@ public:
/// Convert a value from one unit (inUnit) to unit defined in workspace (ws)
double convertValue(double value, Kernel::Unit_sptr& inUnit,
boost::shared_ptr<const MatrixWorkspace> ws,
- int wsIndex);
-void convertValue(std::vector<double>& values, Kernel::Unit_sptr& outUnit,
+ int wsIndex) const;
+
+ /// Convert a value from one unit (inUnit) to unit defined in workspace (ws)
+ void convertValue(std::vector<double>& values, Kernel::Unit_sptr& outUnit,
boost::shared_ptr<const MatrixWorkspace> ws,
- int wsIndex);
+ int wsIndex) const;
protected:
diff --git a/Code/Mantid/Framework/API/src/IFunction.cpp b/Code/Mantid/Framework/API/src/IFunction.cpp
index 5878dd2d71f2f2972042fc2e12f733448969584b..48f721474767ca7f8ad8b1ec86d71aad062fdd7c 100644
--- a/Code/Mantid/Framework/API/src/IFunction.cpp
+++ b/Code/Mantid/Framework/API/src/IFunction.cpp
@@ -411,50 +411,15 @@ void IFunction::setMatrixWorkspace(boost::shared_ptr<const API::MatrixWorkspace>
*/
double IFunction::convertValue(double value, Kernel::Unit_sptr& outUnit,
boost::shared_ptr<const MatrixWorkspace> ws,
- int wsIndex)
+ int wsIndex) const
{
double retVal = value;
- Kernel::Unit_sptr wsUnit = ws->getAxis(0)->unit();
-
- // if unit required by formula or look-up-table different from ws-unit then
- if ( outUnit->unitID().compare(wsUnit->unitID()) != 0 )
- {
- // first check if it is possible to do a quick convertion convert
- double factor,power;
- if (wsUnit->quickConversion(*outUnit,factor,power) )
- {
- retVal = factor * std::pow(retVal,power);
- }
- else
- {
- double l1,l2,twoTheta;
- // Get l1, l2 and theta (see also RemoveBins.calculateDetectorPosition())
- IInstrument_const_sptr instrument = ws->getInstrument();
- Geometry::IObjComponent_const_sptr sample = instrument->getSample();
- l1 = instrument->getSource()->getDistance(*sample);
- Geometry::IDetector_const_sptr det = ws->getDetector(wsIndex);
- if ( ! det->isMonitor() )
- {
- l2 = det->getDistance(*sample);
- twoTheta = ws->detectorTwoTheta(det);
- }
- else // If this is a monitor then make l1+l2 = source-detector distance and twoTheta=0
- {
- l2 = det->getDistance(*(instrument->getSource()));
- l2 = l2 - l1;
- twoTheta = 0.0;
- }
+ std::vector<double> endPoint;
+ endPoint.push_back(value);
+ convertValue(endPoint, outUnit, ws, wsIndex);
- std::vector<double> endPoint;
- endPoint.push_back(retVal);
- std::vector<double> emptyVec;
- wsUnit->toTOF(endPoint,emptyVec,l1,l2,twoTheta,0,0.0,0.0);
- outUnit->fromTOF(endPoint,emptyVec,l1,l2,twoTheta,0,0.0,0.0);
- retVal = endPoint[0];
- }
- }
- return retVal;
+ return endPoint[0];
}
/** Convert values from unit defined in workspace (ws) to outUnit
@@ -467,7 +432,7 @@ double IFunction::convertValue(double value, Kernel::Unit_sptr& outUnit,
*/
void IFunction::convertValue(std::vector<double>& values, Kernel::Unit_sptr& outUnit,
boost::shared_ptr<const MatrixWorkspace> ws,
- int wsIndex)
+ int wsIndex) const
{
Kernel::Unit_sptr wsUnit = ws->getAxis(0)->unit();
@@ -502,8 +467,6 @@ void IFunction::convertValue(std::vector<double>& values, Kernel::Unit_sptr& out
twoTheta = 0.0;
}
- //std::vector<double> endPoint;
- //endPoint.push_back(retVal);
std::vector<double> emptyVec;
wsUnit->toTOF(values,emptyVec,l1,l2,twoTheta,0,0.0,0.0);
outUnit->fromTOF(values,emptyVec,l1,l2,twoTheta,0,0.0,0.0);
diff --git a/Code/Mantid/Framework/CurveFitting/CMakeLists.txt b/Code/Mantid/Framework/CurveFitting/CMakeLists.txt
index f3acc30789aa54320a093f0c20b00cf4848f0dd6..91aac83b0882a3e8d7b4590ac6ed37325b31d809 100644
--- a/Code/Mantid/Framework/CurveFitting/CMakeLists.txt
+++ b/Code/Mantid/Framework/CurveFitting/CMakeLists.txt
@@ -73,30 +73,30 @@ set ( INC_FILES inc/MantidCurveFitting/BackgroundFunction.h
inc/MantidCurveFitting/UserFunction.h )
set ( TEST_FILES #test/BackToBackExponentialTest.h # TODO tests are commented out
-# test/BoundaryConstraintTest.h
-# test/ChebyshevTest.h
-# test/CompositeFunctionTest.h
-# test/ConvolutionTest.h
-# test/CostFunctionFactoryTest.h
-# test/ExpDecayTest.h
-# test/FitTest.h
-# test/FuncMinimizerFactoryTest.h
+ test/BoundaryConstraintTest.h
+ test/ChebyshevTest.h
+ test/CompositeFunctionTest.h
+ test/ConvolutionTest.h
+ test/CostFunctionFactoryTest.h
+ test/ExpDecayTest.h
+ test/FitTest.h
+ test/FuncMinimizerFactoryTest.h
test/FunctionFactoryTest.h
-# test/FunctionTest.h
-# test/Gaussian1DTest.h
-# test/GaussianTest.h # TODO tests are commented out
-# #test/IkedaCarpenterPVTest.h # TODO tests are commented out
-# test/LinearBackgroundTest.h
-# test/LinearTest.h
-# test/Lorentzian1DTest.h
-# test/LorentzianTest.h
-# test/PlotPeakByLogValueTest.h
-# test/QuadraticTest.h
-# test/ResolutionTest.h
-# test/SpecialFunctionSupportTest.h
-# test/SplineBackgroundTest.h
-# test/UserFunction1DTest.h
-# test/UserFunctionTest.h
+ test/FunctionTest.h
+ test/Gaussian1DTest.h
+ test/GaussianTest.h
+ test/IkedaCarpenterPVTest.h
+ test/LinearBackgroundTest.h
+ test/LinearTest.h
+ test/Lorentzian1DTest.h
+ test/LorentzianTest.h
+ test/PlotPeakByLogValueTest.h
+ test/QuadraticTest.h
+ test/ResolutionTest.h
+ test/SpecialFunctionSupportTest.h
+ test/SplineBackgroundTest.h
+ test/UserFunction1DTest.h
+ test/UserFunctionTest.h
)
# Add the target for this directory
diff --git a/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/IkedaCarpenterPV.h b/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/IkedaCarpenterPV.h
index ab6627c2a633355921fb7ced1767eb00a7ffa0b5..8e4cfa8cccabb4aaff72615352fd24142712ff07 100644
--- a/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/IkedaCarpenterPV.h
+++ b/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/IkedaCarpenterPV.h
@@ -88,9 +88,9 @@ namespace Mantid
void calWavelengthAtEachDataPoint(const double* xValues, const int& nData) const;
/// used for cal m_waveLengthFixed
- void convertValue(std::vector<double>& values, Kernel::Unit_sptr& outUnit,
- boost::shared_ptr<const API::MatrixWorkspace> ws,
- int wsIndex) const;
+ //void convertValue(std::vector<double>& values, Kernel::Unit_sptr& outUnit,
+ // boost::shared_ptr<const API::MatrixWorkspace> ws,
+ // int wsIndex) const;
/// convert voigt params to pseudo voigt params
void convertVoigtToPseudo(const double& voigtSigmaSq, const double& voigtGamma,
diff --git a/Code/Mantid/Framework/CurveFitting/src/IkedaCarpenterPV.cpp b/Code/Mantid/Framework/CurveFitting/src/IkedaCarpenterPV.cpp
index 9e208941a130802d6c64650ec0df23602f786b12..31372a86f27dbeb45c15cfb594a5865dd39538e2 100644
--- a/Code/Mantid/Framework/CurveFitting/src/IkedaCarpenterPV.cpp
+++ b/Code/Mantid/Framework/CurveFitting/src/IkedaCarpenterPV.cpp
@@ -12,7 +12,7 @@
#include <gsl/gsl_multifit_nlin.h>
#include <limits>
#include "MantidGeometry/Instrument/DetectorGroup.h"
-
+#include <limits>
namespace Mantid
{
@@ -105,116 +105,26 @@ void IkedaCarpenterPV::calWavelengthAtEachDataPoint(const double* xValues, const
// further we make the assumption that no need to recalculate this vector if
// it already has the right size
- /*
if (static_cast<int>(m_waveLength.size()) != nData)
{
- // This peak shape requires the fit to be done in TOF units
-
- if ( m_workspace->getAxis(0)->unit()->unitID().compare("TOF") != 0 )
- {
- g_log.information() << "IkedaCarpenterPV function is perhaps best used when working with x-axis unit = TOF\n";
- }
-
m_waveLength.resize(nData);
- // Get the geometric information for this detector
-
- Geometry::IInstrument_const_sptr instrument = m_workspace->getInstrument();
- Geometry::IObjComponent_const_sptr sample = instrument->getSample();
- const double l1 = instrument->getSource()->getDistance(*sample);
- Geometry::IDetector_sptr det = m_workspace->getDetector(m_workspaceIndex); // i is the workspace index
- const double l2 = det->getDistance(*sample);
- const double twoTheta = m_workspace->detectorTwoTheta(det);
-
- Mantid::Kernel::Unit_const_sptr wavelength = Mantid::Kernel::UnitFactory::Instance().create("Wavelength");
- for (int i = 0; i < nData; i++)
- {
- m_waveLength[i] = xValues[i];
- }
- std::vector<double> y; // Create an empty vector, it's not used in fromTOF
- wavelength->fromTOF(m_waveLength,y,l1,l2,twoTheta,0,0.0,0.0);
- }*/
-
- if (static_cast<int>(m_waveLength.size()) != nData)
- {
- // This peak shape requires the fit to be done in TOF units
-
- if ( m_workspace->getAxis(0)->unit()->unitID().compare("TOF") != 0 )
- {
- g_log.information() << "IkedaCarpenterPV function is perhaps best used when working with x-axis unit = TOF\n";
- }
-
- m_waveLength.resize(nData);
-
-
Mantid::Kernel::Unit_sptr wavelength = Mantid::Kernel::UnitFactory::Instance().create("Wavelength");
for (int i = 0; i < nData; i++)
{
- m_waveLength[i] = xValues[i];
+ m_waveLength[i] = xValues[i];
}
+
+ // note if a version of convertValue was added which allows a double* as first argument
+ // then could avoid copying above plus only have to resize m_wavelength when
+ // its size smaller than nData
convertValue(m_waveLength, wavelength, m_workspace, m_workspaceIndex);
+ std::cout << "wave " << m_waveLength[0] << "\n";
}
}
}
-/** Convert values from unit defined in workspace (ws) to outUnit
- *
- * @param values As input: assumed to be in unit of workspace.
- * As output: in unit of outUnit
- * @param outUnit unit to convert to
- * @param ws workspace
- * @param wsIndex workspace index
- */
-void IkedaCarpenterPV::convertValue(std::vector<double>& values, Kernel::Unit_sptr& outUnit,
- boost::shared_ptr<const API::MatrixWorkspace> ws,
- int wsIndex) const
-{
- Kernel::Unit_sptr wsUnit = ws->getAxis(0)->unit();
-
- // if unit required by formula or look-up-table different from ws-unit then
- if ( outUnit->unitID().compare(wsUnit->unitID()) != 0 )
- {
- // first check if it is possible to do a quick convertion convert
- double factor,power;
- if (wsUnit->quickConversion(*outUnit,factor,power) )
- {
- for (unsigned int i = 0; i < values.size(); i++)
- values[i] = factor * std::pow(values[i],power);
- }
- else
- {
- double l1,l2,twoTheta;
-
- // Get l1, l2 and theta (see also RemoveBins.calculateDetectorPosition())
- Geometry::IInstrument_const_sptr instrument = ws->getInstrument();
- Geometry::IObjComponent_const_sptr sample = instrument->getSample();
- l1 = instrument->getSource()->getDistance(*sample);
- Geometry::IDetector_sptr det = ws->getDetector(wsIndex);
- if ( boost::dynamic_pointer_cast<Geometry::DetectorGroup>(det) )
- {
- det = instrument->getDetector(det->getID());
- }
- if ( ! det->isMonitor() )
- {
- l2 = det->getDistance(*sample);
- twoTheta = ws->detectorTwoTheta(det);
- }
- else // If this is a monitor then make l1+l2 = source-detector distance and twoTheta=0
- {
- l2 = det->getDistance(*(instrument->getSource()));
- l2 = l2 - l1;
- twoTheta = 0.0;
- }
-
- std::vector<double> emptyVec;
- wsUnit->toTOF(values,emptyVec,l1,l2,twoTheta,0,0.0,0.0);
- outUnit->fromTOF(values,emptyVec,l1,l2,twoTheta,0,0.0,0.0);
- }
- }
-}
-
-
/** convert voigt params to pseudo voigt params
*
* @param voigtSigmaSq voigt param
@@ -235,6 +145,9 @@ void IkedaCarpenterPV::convertVoigtToPseudo(const double& voigtSigmaSq, const do
H = pow(fwhmG4*fwhmG+2.69269*fwhmG4*fwhmL+2.42843*fwhmGsq*fwhmG*fwhmLsq
+4.47163*fwhmGsq*fwhmLsq*fwhmL+0.07842*fwhmG*fwhmL4+fwhmL4*fwhmL, 0.2);
+ if (H == 0.0)
+ H = std::numeric_limits<double>::epsilon()*1000.0;
+
double tmp = fwhmL/H;
eta = 1.36603*tmp - 0.47719*tmp*tmp + 0.11116*tmp*tmp*tmp;
diff --git a/Code/Mantid/Framework/CurveFitting/test/IkedaCarpenterPVTest.h b/Code/Mantid/Framework/CurveFitting/test/IkedaCarpenterPVTest.h
index 630860bfa166a16471c9fe154b263333fcd3d2d9..988309f4e42471cfedde96e6cf7362e8a642ca8d 100644
--- a/Code/Mantid/Framework/CurveFitting/test/IkedaCarpenterPVTest.h
+++ b/Code/Mantid/Framework/CurveFitting/test/IkedaCarpenterPVTest.h
@@ -18,10 +18,6 @@
#include "MantidDataHandling/LoadRaw.h"
#include "MantidDataHandling/LoadRaw3.h"
#include "MantidKernel/Exception.h"
-#include "MantidAlgorithms/ConvertUnits.h"
-#include "MantidAlgorithms/DiffractionFocussing2.h"
-#include "MantidAlgorithms/CheckWorkspacesMatch.h"
-#include "MantidAlgorithms/AlignDetectors.h"
#include "MantidDataHandling/LoadInstrument.h"
#include "MantidNexus/LoadNeXus.h"
#include "MantidKernel/ConfigService.h"
@@ -32,7 +28,6 @@ using namespace Mantid::API;
using namespace Mantid::CurveFitting;
using namespace Mantid::DataObjects;
using namespace Mantid::DataHandling;
-using namespace Mantid::Algorithms;
using namespace Mantid::NeXus;
class IkedaCarpenterPVTest : public CxxTest::TestSuite
@@ -111,7 +106,7 @@ public:
e[30] = 1.0112;
}
- void t1estAgainstMockData()
+ void testAgainstMockData()
{
Fit alg2;
TS_ASSERT_THROWS_NOTHING(alg2.initialize());
@@ -183,148 +178,6 @@ public:
}
- // motivation for this test is to figure out way IC function goes absolutely
- // nuts when a large data range are selection
- void t1estAgainstGEM_dataLargeDataRange()
- {
- LoadNexus load;
- load.initialize();
- load.setPropertyValue("FileName", "../../../../Test/AutoTestData/focussedGEM38370_TOF.nxs");
- std::string wsname = "GEM38370nexus";
- load.setPropertyValue("OutputWorkspace", wsname);
- TS_ASSERT_THROWS_NOTHING(load.execute());
- TS_ASSERT( load.isExecuted() );
-
- Mantid::DataObjects::Workspace2D_sptr wsToPass = boost::dynamic_pointer_cast<Mantid::DataObjects::Workspace2D>(AnalysisDataService::Instance().retrieve(wsname));
-
- Fit alg2;
- TS_ASSERT_THROWS_NOTHING(alg2.initialize());
- TS_ASSERT( alg2.isInitialized() );
-
- // Set general Fit parameters
- alg2.setPropertyValue("InputWorkspace", wsname);
- alg2.setPropertyValue("WorkspaceIndex","1");
- alg2.setPropertyValue("StartX","5000");
- alg2.setPropertyValue("EndX","10000");
-
- // create function you want to fit against
- CompositeFunction *fnWithBk = new CompositeFunction();
-
- LinearBackground *bk = new LinearBackground();
- bk->initialize();
-
- bk->setParameter("A0",0.0);
- bk->setParameter("A1",0.0);
- bk->tie("A1", "0.0");
-
- // set up fitting function and pass to Fit
- IkedaCarpenterPV* icpv = new IkedaCarpenterPV();
- icpv->initialize();
-
- icpv->setParameter("I",25094.45);
- icpv->setParameter("X0",7316);
- //icpv->setParameter("Gamma",1);
- //icpv->tie("Gamma", "1");
-
- icpv->setMatrixWorkspace(wsToPass, 1,0,1); // for unit testing purpose set workspace here
-
- TS_ASSERT_DELTA( icpv->getParameter("Alpha0"), 0.734079 ,0.001);
- TS_ASSERT_DELTA( icpv->getParameter("Alpha1"), 2.067249 ,0.001);
- TS_ASSERT_DELTA( icpv->getParameter("SigmaSquared"), 6403 ,1);
-
-
- std::vector<double> testing;
- for (double d=5000; d<=10000; d+=1000)
- testing.push_back(d);
-
- std::vector<double> out=testing;
-
- icpv->function(&out[0], &testing[0], testing.size());
-
- TS_ASSERT_DELTA( out[0], 0.2694,0.001);
-
- AnalysisDataService::Instance().remove(wsname);
- // Append value of date-time tag inside the geometry file to the constructor handle
- // for change to LoadInstrument
- InstrumentDataService::Instance().remove("GEM_Definition.xml16th Sep 2008");
- }
-
-
- void t1estAgainstGEM_data()
- {
- LoadNexus load;
- load.initialize();
- load.setPropertyValue("FileName", "../../../../Test/AutoTestData/focussedGEM38370_TOF.nxs");
- std::string wsname = "GEM38370nexus";
- load.setPropertyValue("OutputWorkspace", wsname);
- TS_ASSERT_THROWS_NOTHING(load.execute());
- TS_ASSERT( load.isExecuted() );
-
- Mantid::DataObjects::Workspace2D_sptr wsToPass = boost::dynamic_pointer_cast<Mantid::DataObjects::Workspace2D>(AnalysisDataService::Instance().retrieve(wsname));
-
- Fit alg2;
- TS_ASSERT_THROWS_NOTHING(alg2.initialize());
- TS_ASSERT( alg2.isInitialized() );
-
- // Set general Fit parameters
- alg2.setPropertyValue("InputWorkspace", wsname);
- alg2.setPropertyValue("WorkspaceIndex","1");
- alg2.setPropertyValue("StartX","6935.79");
- alg2.setPropertyValue("EndX","7682.56");
-
- // create function you want to fit against
- CompositeFunction *fnWithBk = new CompositeFunction();
-
- LinearBackground *bk = new LinearBackground();
- bk->initialize();
-
- bk->setParameter("A0",0.0);
- bk->setParameter("A1",0.0);
- bk->tie("A1", "0.0");
-
- // set up fitting function and pass to Fit
- IkedaCarpenterPV* icpv = new IkedaCarpenterPV();
- icpv->initialize();
-
- icpv->setParameter("I",106860.45);
- icpv->setParameter("X0",7326.34);
- icpv->setParameter("Gamma",1);
- icpv->tie("Gamma", "1");
-
- icpv->setMatrixWorkspace(wsToPass, 1,0,1); // for unit testing purpose set workspace here
-
- TS_ASSERT_DELTA( icpv->getParameter("Alpha0"), 0.734079 ,0.001);
- TS_ASSERT_DELTA( icpv->getParameter("Alpha1"), 2.067249 ,0.001);
- TS_ASSERT_DELTA( icpv->getParameter("SigmaSquared"), 6422 ,1);
-
- fnWithBk->addFunction(icpv);
- fnWithBk->addFunction(bk);
-
- alg2.setFunction(fnWithBk);
-
- // execute fit
- TS_ASSERT_THROWS_NOTHING(
- TS_ASSERT( alg2.execute() )
- )
- TS_ASSERT( alg2.isExecuted() );
-
- // test the output from fit is what you expect
- // note this test will never produce good fit because it assumes no background
- double dummy = alg2.getProperty("Output Chi^2/DoF");
- TS_ASSERT_DELTA( dummy, 0.831,0.01);
-
- TS_ASSERT_DELTA( icpv->getParameter("I"), 69562 ,1);
- TS_ASSERT_DELTA( icpv->getParameter("Alpha0"), 0.734079 ,0.1);
- TS_ASSERT_DELTA( icpv->getParameter("Alpha1"), 2.067249 ,0.1);
- TS_ASSERT_DELTA( icpv->getParameter("SigmaSquared"), 3567 ,1);
- TS_ASSERT_DELTA( icpv->getParameter("X0"), 7301 ,1);
- TS_ASSERT_DELTA( icpv->getParameter("Gamma"), 1 ,0.1);
- TS_ASSERT_DELTA( bk->getParameter("A0"), 90.0 ,1);
- TS_ASSERT_DELTA( bk->getParameter("A1"), 0.0 ,0.000000001);
-
- AnalysisDataService::Instance().remove(wsname);
- }
-
};
#endif /*IKEDACARPENTERPVTEST_H_*/
diff --git a/Code/Mantid/Instrument/GEM_Definition.xml b/Code/Mantid/Instrument/GEM_Definition.xml
index 96b02d4eedbbcbd864f0c162b852c1d68ddeff57..a564fe6e3354e1ae16a83bb103577d0f7b5209a9 100644
--- a/Code/Mantid/Instrument/GEM_Definition.xml
+++ b/Code/Mantid/Instrument/GEM_Definition.xml
@@ -49,7 +49,10 @@
<formula eq="2.067249" unit="TOF" result-unit="TOF"/>
<fixed />
</parameter>
- <parameter name="IkedaCarpenterPV:Kappa" type="fitting"> <value val="48.734158"/> <fixed /> </parameter>
+ <parameter name="IkedaCarpenterPV:Kappa" type="fitting">
+ <value val="48.734158"/>
+ <fixed />
+ </parameter>
<!-- LIST OF PHYSICAL COMPONENTS (which the instrument consists of) -->
@@ -63,7 +66,7 @@
<component type="bank1" idlist="bank1">
<location r="2.3735" t="0" p="0"> <facing val="none"/> </location>
<parameter name="IkedaCarpenterPV:SigmaSquared" type="fitting">
- <formula eq="166.868*centre^2+98.757" unit="dSpacing"/>
+ <formula eq="166.868*centre^2+98.757" unit="dSpacing" result-unit="TOF^2"/>
</parameter>
<parameter name="IkedaCarpenterPV:Gamma" type="fitting">
<formula eq="0.277*centre" unit="dSpacing" result-unit="TOF"/>