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Arturs Bekasovs authoredArturs Bekasovs authored
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RemoveExpDecay.cpp 8.27 KiB
//----------------------------------------------------------------------
// Includes
//----------------------------------------------------------------------
#include <cmath>
#include <vector>
#include "MantidAPI/Workspace.h"
#include "MantidAPI/IFunction.h"
#include "MantidKernel/PhysicalConstants.h"
#include "MantidKernel/ArrayProperty.h"
#include "MantidAlgorithms/RemoveExpDecay.h"
namespace Mantid
{
namespace Algorithms
{
using namespace Kernel;
using API::Progress;
using std::size_t;
// Register the class into the algorithm factory
DECLARE_ALGORITHM(MuonRemoveExpDecay)
/** Initialisation method. Declares properties to be used in algorithm.
*
*/
void MuonRemoveExpDecay::init()
{
declareProperty(new API::WorkspaceProperty<API::MatrixWorkspace>("InputWorkspace", "",
Direction::Input), "The name of the input 2D workspace.");
declareProperty(new API::WorkspaceProperty<API::MatrixWorkspace>("OutputWorkspace", "",
Direction::Output), "The name of the output 2D workspace.");
std::vector<int> empty;
declareProperty(new Kernel::ArrayProperty<int>("Spectra", empty), "The workspace indices to remove the exponential decay from.");
}
/** Executes the algorithm
*
*/
void MuonRemoveExpDecay::exec()
{
std::vector<int> spectra = getProperty("Spectra");
//Get original workspace
API::MatrixWorkspace_const_sptr inputWS = getProperty("InputWorkspace");
int numSpectra = static_cast<int>(inputWS->size() / inputWS->blocksize());
//Create output workspace with same dimensions as input
API::MatrixWorkspace_sptr outputWS = getProperty("OutputWorkspace");
if ( inputWS != outputWS )
{
outputWS = API::WorkspaceFactory::Instance().create(inputWS);
}
//Copy over the X vaules to avoid a race-condition in main the loop
PARALLEL_FOR2(inputWS,outputWS)
for (int i = 0; i < numSpectra; ++i)
{
PARALLEL_START_INTERUPT_REGION
outputWS->dataX(i) = inputWS->readX(i);
PARALLEL_END_INTERUPT_REGION
}
PARALLEL_CHECK_INTERUPT_REGION
if (spectra.empty())
{
Progress prog(this, 0.0, 1.0, numSpectra);
//Do all the spectra
PARALLEL_FOR2(inputWS,outputWS)
for (int i = 0; i < numSpectra; ++i)
{
PARALLEL_START_INTERUPT_REGION
// Make sure reference to input X vector is obtained after output one because in the case
// where the input & output workspaces are the same, it might move if the vectors were shared.
const MantidVec& xIn = inputWS->readX(i);
MantidVec& yOut = outputWS->dataY(i);
MantidVec& eOut = outputWS->dataE(i);
removeDecayData(xIn, inputWS->readY(i), yOut);
removeDecayError(xIn, inputWS->readE(i), eOut);
double normConst = calNormalisationConst(outputWS, i);
// do scaling and substract by minus 1.0
const size_t nbins = outputWS->dataY(i).size();
for (size_t j = 0; j < nbins; j++)
{
yOut[j] /= normConst;
yOut[j] -= 1.0;
eOut[j] /= normConst;
}
prog.report();
PARALLEL_END_INTERUPT_REGION
}
PARALLEL_CHECK_INTERUPT_REGION
}
else
{
Progress prog(this, 0.0, 1.0, numSpectra + spectra.size());
if (inputWS != outputWS)
{
//Copy all the Y and E data
PARALLEL_FOR2(inputWS,outputWS)
for (int64_t i = 0; i < int64_t(numSpectra); ++i)
{
PARALLEL_START_INTERUPT_REGION
outputWS->dataY(i) = inputWS->readY(i);
outputWS->dataE(i) = inputWS->readE(i);
prog.report();
PARALLEL_END_INTERUPT_REGION
}
PARALLEL_CHECK_INTERUPT_REGION
}
//Do the specified spectra only
int specLength = static_cast<int>(spectra.size());
PARALLEL_FOR2(inputWS,outputWS)
for (int i = 0; i < specLength; ++i)
{
PARALLEL_START_INTERUPT_REGION
if (spectra[i] > numSpectra)
{
g_log.error("Spectra size greater than the number of spectra!");
throw std::invalid_argument("Spectra size greater than the number of spectra!");
}
// Get references to the x data
const MantidVec& xIn = inputWS->readX(spectra[i]);
MantidVec& yOut = outputWS->dataY(spectra[i]);
MantidVec& eOut = outputWS->dataE(spectra[i]);
removeDecayData(xIn, inputWS->readY(spectra[i]), yOut);
removeDecayError(xIn, inputWS->readE(spectra[i]), eOut);
double normConst = calNormalisationConst(outputWS, spectra[i]);
// do scaling and substract by minus 1.0
const size_t nbins = outputWS->dataY(i).size();
for (size_t j = 0; j < nbins; j++)
{
yOut[j] /= normConst;
yOut[j] -= 1.0;
eOut[j] /= normConst;
}
prog.report();
PARALLEL_END_INTERUPT_REGION
}
PARALLEL_CHECK_INTERUPT_REGION
}
// Update Y axis units
outputWS->setYUnit("Asymmetry");
setProperty("OutputWorkspace", outputWS);
}
/** This method corrects the errors for one spectra.
* The muon lifetime is in microseconds not seconds, i.e. 2.2 rather than 0.0000022.
* This is because the data is in microseconds.
* @param inX :: The X vector
* @param inY :: The input error vector
* @param outY :: The output error vector
*/
void MuonRemoveExpDecay::removeDecayError(const MantidVec& inX, const MantidVec& inY,
MantidVec& outY)
{
//Do the removal
for (size_t i = 0; i < inY.size(); ++i)
{
if ( inY[i] )
outY[i] = inY[i] * exp(inX[i] / (Mantid::PhysicalConstants::MuonLifetime * 1000000.0));
else
outY[i] = 1.0 * exp(inX[i] / (Mantid::PhysicalConstants::MuonLifetime * 1000000.0));
}
}
/** This method corrects the data for one spectra.
* The muon lifetime is in microseconds not seconds, i.e. 2.2 rather than 0.0000022.
* This is because the data is in microseconds.
* @param inX :: The X vector
* @param inY :: The input data vector
* @param outY :: The output data vector
*/
void MuonRemoveExpDecay::removeDecayData(const MantidVec& inX, const MantidVec& inY,
MantidVec& outY)
{
//Do the removal
for (size_t i = 0; i < inY.size(); ++i)
{
if ( inY[i] )
outY[i] = inY[i] * exp(inX[i] / (Mantid::PhysicalConstants::MuonLifetime * 1000000.0));
else
outY[i] = 0.1 * exp(inX[i] / (Mantid::PhysicalConstants::MuonLifetime * 1000000.0));
}
}
/**
* calculate normalisation constant after the exponential decay has been removed
* to a linear fitting function
* @param ws :: workspace
* @param wsIndex :: workspace index
* @return normalisation constant
*/double MuonRemoveExpDecay::calNormalisationConst(API::MatrixWorkspace_sptr ws, int wsIndex)
{
double retVal = 1.0;
API::IAlgorithm_sptr fit;
fit = createChildAlgorithm("Fit", -1, -1, true);
std::stringstream ss;
ss << "name=LinearBackground,A0=" << ws->readY(wsIndex)[0] << ",A1=" << 0.0 << ",ties=(A1=0.0)";
std::string function = ss.str();
fit->setPropertyValue("Function", function);
fit->setProperty("InputWorkspace", ws);
fit->setProperty("WorkspaceIndex", wsIndex);
fit->setPropertyValue("Minimizer", "Levenberg-MarquardtMD");
fit->setProperty("Ties", "A1=0.0");
fit->execute();
std::string fitStatus = fit->getProperty("OutputStatus");
API::IFunction_sptr result = fit->getProperty("Function");
std::vector<std::string> paramnames = result->getParameterNames();
// Check order of names
if (paramnames[0].compare("A0") != 0)
{
g_log.error() << "Parameter 0 should be A0, but is " << paramnames[0] << std::endl;
throw std::invalid_argument("Parameters are out of order @ 0, should be A0");
}
if (paramnames[1].compare("A1") != 0)
{
g_log.error() << "Parameter 1 should be A1, but is " << paramnames[1]
<< std::endl;
throw std::invalid_argument("Parameters are out of order @ 0, should be A1");
}
if (!fitStatus.compare("success"))
{
const double A0 = result->getParameter(0);
if ( A0 < 0 )
{
g_log.warning() << "When trying to fit Asymmetry normalisation constant this constant comes out negative."
<< "To proceed Asym norm constant set to 1.0\n";
}
else
{
retVal = A0;
}
}
else
{
g_log.warning() << "Fit falled. Status = " << fitStatus << std::endl
<< "For workspace index " << wsIndex << std::endl
<< "Asym norm constant set to 1.0\n";
}
return retVal;
}
} // namespace Algorithm
} // namespace Mantid