/**
* Execute the algorithm
*/
void LoadRKH::exec()
{
using namespace Mantid::Kernel;
using namespace Mantid::API;
//Retrieve filename and try to open the file
std::string filename = getPropertyValue("Filename");
m_fileIn.open(filename.c_str());
if( ! m_fileIn )
{
g_log.error("Unable to open file " + filename);
throw Exception::FileError("Unable to open File: ", filename);
}
g_log.information() << "Opened file \""<<filename<<"\" for reading\n";
std::string line;
//The first line contains human readable information about the original workspace that we don't need
getline(m_fileIn, line);
getline(m_fileIn, line);
//Use one line of the file to diagnose if it is 1D or 2D, this line contains some data required by the 2D data reader
MatrixWorkspace_sptr result = is2D(line) ? read2D(line) : read1D();
// all RKH files contain distribution data
result->isDistribution(true);
//Set the output workspace
setProperty("OutputWorkspace", result);
}
/**
* Computes the square root of the errors and if the input was a distribution
* this divides by the new bin-width
* @param outputWS The workspace containing the output data
* @param inputWS The input workspace used for testing distribution state
*/
void Rebin2D::normaliseOutput(MatrixWorkspace_sptr outputWS, MatrixWorkspace_const_sptr inputWS)
{
//PARALLEL_FOR1(outputWS)
for(int64_t i = 0; i < static_cast<int64_t>(outputWS->getNumberHistograms()); ++i)
{
PARALLEL_START_INTERUPT_REGION
MantidVec & outputY = outputWS->dataY(i);
MantidVec & outputE = outputWS->dataE(i);
for(size_t j = 0; j < outputWS->blocksize(); ++j)
{
m_progress->report("Calculating errors");
const double binWidth = (outputWS->readX(i)[j+1] - outputWS->readX(i)[j]);
double eValue = std::sqrt(outputE[j]);
// Don't do this for a RebinnedOutput workspace. The fractions
// take care of such things.
if( inputWS->isDistribution() && inputWS->id() != "RebinnedOutput")
{
outputY[j] /= binWidth;
eValue /= binWidth;
}
outputE[j] = eValue;
}
PARALLEL_END_INTERUPT_REGION
}
PARALLEL_CHECK_INTERUPT_REGION
outputWS->isDistribution(inputWS->isDistribution());
}
/**
* This function gets the input workspace. In the case for a RebinnedOutput
* workspace, it must be cleaned before proceeding. Other workspaces are
* untouched.
* @return the input workspace, cleaned if necessary
*/
MatrixWorkspace_sptr Integration::getInputWorkspace() {
MatrixWorkspace_sptr temp = getProperty("InputWorkspace");
if (temp->id() == "RebinnedOutput") {
// Clean the input workspace in the RebinnedOutput case for nan's and
// inf's in order to treat the data correctly later.
IAlgorithm_sptr alg = this->createChildAlgorithm("ReplaceSpecialValues");
alg->setProperty<MatrixWorkspace_sptr>("InputWorkspace", temp);
std::string outName = "_" + temp->getName() + "_clean";
alg->setProperty("OutputWorkspace", outName);
alg->setProperty("NaNValue", 0.0);
alg->setProperty("NaNError", 0.0);
alg->setProperty("InfinityValue", 0.0);
alg->setProperty("InfinityError", 0.0);
alg->executeAsChildAlg();
temp = alg->getProperty("OutputWorkspace");
}
// To integrate point data it will be converted to histograms
if (!temp->isHistogramData()) {
auto alg = this->createChildAlgorithm("ConvertToHistogram");
alg->setProperty<MatrixWorkspace_sptr>("InputWorkspace", temp);
std::string outName = "_" + temp->getName() + "_histogram";
alg->setProperty("OutputWorkspace", outName);
alg->executeAsChildAlg();
temp = alg->getProperty("OutputWorkspace");
temp->isDistribution(true);
}
return temp;
}
void SphericalAbsorption::exec()
{
// Retrieve the input workspace
m_inputWS = getProperty("InputWorkspace");
// Get the input parameters
retrieveBaseProperties();
// Create the output workspace
MatrixWorkspace_sptr correctionFactors = WorkspaceFactory::Instance().create(m_inputWS);
correctionFactors->isDistribution(true); // The output of this is a distribution
correctionFactors->setYUnit(""); // Need to explicitly set YUnit to nothing
correctionFactors->setYUnitLabel("Attenuation factor");
double m_sphRadius = getProperty("SphericalSampleRadius"); // in cm
IAlgorithm_sptr anvred = createSubAlgorithm("AnvredCorrection");
anvred->setProperty<MatrixWorkspace_sptr>("InputWorkspace", m_inputWS);
anvred->setProperty<MatrixWorkspace_sptr>("OutputWorkspace", correctionFactors);
anvred->setProperty("PreserveEvents", true);
anvred->setProperty("ReturnTransmissionOnly", true);
anvred->setProperty("LinearScatteringCoef", m_refAtten);
anvred->setProperty("LinearAbsorptionCoef", m_scattering);
anvred->setProperty("Radius", m_sphRadius);
anvred->executeAsSubAlg();
// Get back the result
correctionFactors = anvred->getProperty("OutputWorkspace");
setProperty("OutputWorkspace", correctionFactors);
}
/** Initialise a workspace from its parent
* This sets values such as title, instrument, units, sample, spectramap.
* This does NOT copy any data.
*
* @param parent :: the parent workspace
* @param child :: the child workspace
* @param differentSize :: A flag to indicate if the two workspace will be different sizes
*/
void WorkspaceFactoryImpl::initializeFromParent(const MatrixWorkspace_const_sptr parent,
const MatrixWorkspace_sptr child, const bool differentSize) const
{
child->setTitle(parent->getTitle());
child->setComment(parent->getComment());
child->setInstrument(parent->getInstrument()); // This call also copies the SHARED POINTER to the parameter map
// This call will (should) perform a COPY of the parameter map.
child->instrumentParameters();
child->m_sample = parent->m_sample;
child->m_run = parent->m_run;
child->setYUnit(parent->m_YUnit);
child->setYUnitLabel(parent->m_YUnitLabel);
child->isDistribution(parent->isDistribution());
// Only copy the axes over if new sizes are not given
if ( !differentSize )
{
// Only copy mask map if same size for now. Later will need to check continued validity.
child->m_masks = parent->m_masks;
}
// Same number of histograms = copy over the spectra data
if (parent->getNumberHistograms() == child->getNumberHistograms())
{
for (size_t wi=0; wi<parent->getNumberHistograms(); wi++)
{
ISpectrum * childSpec = child->getSpectrum(wi);
const ISpectrum * parentSpec = parent->getSpectrum(wi);
// Copy spectrum number and detector IDs
childSpec->copyInfoFrom(*parentSpec);
}
}
// deal with axis
for (size_t i = 0; i < parent->m_axes.size(); ++i)
{
const size_t newAxisLength = child->getAxis(i)->length();
const size_t oldAxisLength = parent->getAxis(i)->length();
if ( !differentSize || newAxisLength == oldAxisLength )
{
// Need to delete the existing axis created in init above
delete child->m_axes[i];
// Now set to a copy of the parent workspace's axis
child->m_axes[i] = parent->m_axes[i]->clone(child.get());
}
else
{
if (! parent->getAxis(i)->isSpectra()) // WHY???
{
delete child->m_axes[i];
// Call the 'different length' clone variant
child->m_axes[i] = parent->m_axes[i]->clone(newAxisLength,child.get());
}
}
}
return;
}
/** Checks that the input workspace all exist, that they are the same size, have
* the same units
* and the same instrument name. Will throw if they don't.
* @param inputWorkspaces The names of the input workspaces
* @return A list of pointers to the input workspace, ordered by increasing
* frame starting point
* @throw Exception::NotFoundError If an input workspace doesn't exist
* @throw std::invalid_argument If the input workspaces are not compatible
*/
std::list<API::MatrixWorkspace_sptr>
MergeRuns::validateInputs(const std::vector<std::string> &inputWorkspaces) {
std::list<MatrixWorkspace_sptr> inWS;
std::string xUnitID;
std::string YUnit;
bool dist(false);
// Going to check that name of instrument matches - think that's the best
// possible at the moment
// because if instrument is created from raw file it'll be a different
// object
std::string instrument;
for (size_t i = 0; i < inputWorkspaces.size(); ++i) {
MatrixWorkspace_sptr ws;
// Fetch the next input workspace - throw an error if it's not there
try {
ws = AnalysisDataService::Instance().retrieveWS<MatrixWorkspace>(
inputWorkspaces[i]);
if (!ws) {
g_log.error() << "Input workspace " << inputWorkspaces[i]
<< " not found.\n";
throw Kernel::Exception::NotFoundError("Data Object",
inputWorkspaces[i]);
}
inWS.push_back(ws);
} catch (Exception::NotFoundError &) {
g_log.error() << "Input workspace " << inputWorkspaces[i]
<< " not found.\n";
throw;
}
// Check that it has common binning
if (!WorkspaceHelpers::commonBoundaries(inWS.back())) {
g_log.error("Input workspaces must have common binning for all spectra");
throw std::invalid_argument(
"Input workspaces must have common binning for all spectra");
}
// Check a few things are the same for all input workspaces
if (i == 0) {
xUnitID = ws->getAxis(0)->unit()->unitID();
YUnit = ws->YUnit();
dist = ws->isDistribution();
instrument = ws->getInstrument()->getName();
} else {
testCompatibility(ws, xUnitID, YUnit, dist, instrument);
}
}
// Order the workspaces by ascending frame (X) starting point
inWS.sort(compare);
return inWS;
}
/** Creates the output workspace, its size, units, etc.
* @param binParams the bin boundary specification using the same same syntax as param the Rebin algorithm
* @return A pointer to the newly-created workspace
*/
API::MatrixWorkspace_sptr Q1D2::setUpOutputWorkspace(const std::vector<double> & binParams) const
{
// Calculate the output binning
MantidVecPtr XOut;
size_t sizeOut = static_cast<size_t>(
VectorHelper::createAxisFromRebinParams(binParams, XOut.access()));
// Now create the output workspace
MatrixWorkspace_sptr outputWS = WorkspaceFactory::Instance().create(m_dataWS,1,sizeOut,sizeOut-1);
outputWS->getAxis(0)->unit() = UnitFactory::Instance().create("MomentumTransfer");
outputWS->setYUnitLabel("1/cm");
// Set the X vector for the output workspace
outputWS->setX(0, XOut);
outputWS->isDistribution(true);
outputWS->getSpectrum(0)->clearDetectorIDs();
outputWS->getSpectrum(0)->setSpectrumNo(1);
return outputWS;
}
void SANSSolidAngleCorrection::exec() {
// Reduction property manager
const std::string reductionManagerName = getProperty("ReductionProperties");
boost::shared_ptr<PropertyManager> reductionManager;
if (PropertyManagerDataService::Instance().doesExist(reductionManagerName)) {
reductionManager =
PropertyManagerDataService::Instance().retrieve(reductionManagerName);
} else {
reductionManager = boost::make_shared<PropertyManager>();
PropertyManagerDataService::Instance().addOrReplace(reductionManagerName,
reductionManager);
}
// If the solid angle algorithm isn't in the reduction properties, add it
if (!reductionManager->existsProperty("SolidAngleAlgorithm")) {
AlgorithmProperty *algProp = new AlgorithmProperty("SolidAngleAlgorithm");
algProp->setValue(toString());
reductionManager->declareProperty(algProp);
}
MatrixWorkspace_const_sptr inputWS = getProperty("InputWorkspace");
DataObjects::EventWorkspace_const_sptr inputEventWS =
boost::dynamic_pointer_cast<const EventWorkspace>(inputWS);
if (inputEventWS)
return execEvent();
// Now create the output workspace
MatrixWorkspace_sptr outputWS = getProperty("OutputWorkspace");
if (outputWS != inputWS) {
outputWS = WorkspaceFactory::Instance().create(inputWS);
outputWS->isDistribution(true);
outputWS->setYUnit("");
outputWS->setYUnitLabel("Steradian");
setProperty("OutputWorkspace", outputWS);
}
const int numHists = static_cast<int>(inputWS->getNumberHistograms());
Progress progress(this, 0.0, 1.0, numHists);
// Number of X bins
const int xLength = static_cast<int>(inputWS->readY(0).size());
PARALLEL_FOR2(outputWS, inputWS)
for (int i = 0; i < numHists; ++i) {
PARALLEL_START_INTERUPT_REGION
outputWS->dataX(i) = inputWS->readX(i);
IDetector_const_sptr det;
try {
det = inputWS->getDetector(i);
} catch (Exception::NotFoundError &) {
g_log.warning() << "Spectrum index " << i
<< " has no detector assigned to it - discarding"
<< std::endl;
// Catch if no detector. Next line tests whether this happened - test
// placed
// outside here because Mac Intel compiler doesn't like 'continue' in a
// catch
// in an openmp block.
}
// If no detector found, skip onto the next spectrum
if (!det)
continue;
// Skip if we have a monitor or if the detector is masked.
if (det->isMonitor() || det->isMasked())
continue;
const MantidVec &YIn = inputWS->readY(i);
const MantidVec &EIn = inputWS->readE(i);
MantidVec &YOut = outputWS->dataY(i);
MantidVec &EOut = outputWS->dataE(i);
// Compute solid angle correction factor
const bool is_tube = getProperty("DetectorTubes");
const double tanTheta = tan(inputWS->detectorTwoTheta(det));
const double theta_term = sqrt(tanTheta * tanTheta + 1.0);
double corr;
if (is_tube) {
const double tanAlpha = tan(getYTubeAngle(det, inputWS));
const double alpha_term = sqrt(tanAlpha * tanAlpha + 1.0);
corr = alpha_term * theta_term * theta_term;
} else {
corr = theta_term * theta_term * theta_term;
}
// Correct data for all X bins
for (int j = 0; j < xLength; j++) {
YOut[j] = YIn[j] * corr;
EOut[j] = fabs(EIn[j] * corr);
}
progress.report("Solid Angle Correction");
PARALLEL_END_INTERUPT_REGION
}
PARALLEL_CHECK_INTERUPT_REGION
setProperty("OutputMessage", "Solid angle correction applied");
}
/** Executes the rebin algorithm
*
* @throw runtime_error Thrown if the bin range does not intersect the range of
*the input workspace
*/
void Rebin::exec() {
// Get the input workspace
MatrixWorkspace_sptr inputWS = getProperty("InputWorkspace");
MatrixWorkspace_sptr outputWS = getProperty("OutputWorkspace");
// Are we preserving event workspace-iness?
bool PreserveEvents = getProperty("PreserveEvents");
// Rebinning in-place
bool inPlace = (inputWS == outputWS);
std::vector<double> rbParams =
rebinParamsFromInput(getProperty("Params"), *inputWS, g_log);
const bool dist = inputWS->isDistribution();
const bool isHist = inputWS->isHistogramData();
// workspace independent determination of length
const int histnumber = static_cast<int>(inputWS->getNumberHistograms());
//-------------------------------------------------------
bool fullBinsOnly = getProperty("FullBinsOnly");
MantidVecPtr XValues_new;
// create new output X axis
const int ntcnew = VectorHelper::createAxisFromRebinParams(
rbParams, XValues_new.access(), true, fullBinsOnly);
//---------------------------------------------------------------------------------
// Now, determine if the input workspace is actually an EventWorkspace
EventWorkspace_const_sptr eventInputWS =
boost::dynamic_pointer_cast<const EventWorkspace>(inputWS);
if (eventInputWS != NULL) {
//------- EventWorkspace as input -------------------------------------
EventWorkspace_sptr eventOutputWS =
boost::dynamic_pointer_cast<EventWorkspace>(outputWS);
if (inPlace && PreserveEvents) {
// -------------Rebin in-place, preserving events
// ----------------------------------------------
// This only sets the X axis. Actual rebinning will be done upon data
// access.
eventOutputWS->setAllX(XValues_new);
this->setProperty(
"OutputWorkspace",
boost::dynamic_pointer_cast<MatrixWorkspace>(eventOutputWS));
} else if (!inPlace && PreserveEvents) {
// -------- NOT in-place, but you want to keep events for some reason.
// ----------------------
// Must copy the event workspace to a new EventWorkspace (and bin that).
// Make a brand new EventWorkspace
eventOutputWS = boost::dynamic_pointer_cast<EventWorkspace>(
API::WorkspaceFactory::Instance().create(
"EventWorkspace", inputWS->getNumberHistograms(), 2, 1));
// Copy geometry over.
API::WorkspaceFactory::Instance().initializeFromParent(
inputWS, eventOutputWS, false);
// You need to copy over the data as well.
eventOutputWS->copyDataFrom((*eventInputWS));
// This only sets the X axis. Actual rebinning will be done upon data
// access.
eventOutputWS->setAllX(XValues_new);
// Cast to the matrixOutputWS and save it
this->setProperty(
"OutputWorkspace",
boost::dynamic_pointer_cast<MatrixWorkspace>(eventOutputWS));
} else {
//--------- Different output, OR you're inplace but not preserving Events
//--- create a Workspace2D -------
g_log.information() << "Creating a Workspace2D from the EventWorkspace "
<< eventInputWS->getName() << ".\n";
// Create a Workspace2D
// This creates a new Workspace2D through a torturous route using the
// WorkspaceFactory.
// The Workspace2D is created with an EMPTY CONSTRUCTOR
outputWS = WorkspaceFactory::Instance().create("Workspace2D", histnumber,
ntcnew, ntcnew - 1);
WorkspaceFactory::Instance().initializeFromParent(inputWS, outputWS,
true);
// Initialize progress reporting.
Progress prog(this, 0.0, 1.0, histnumber);
// Go through all the histograms and set the data
PARALLEL_FOR3(inputWS, eventInputWS, outputWS)
for (int i = 0; i < histnumber; ++i) {
PARALLEL_START_INTERUPT_REGION
// Set the X axis for each output histogram
outputWS->setX(i, XValues_new);
// Get a const event list reference. eventInputWS->dataY() doesn't work.
const EventList &el = eventInputWS->getEventList(i);
MantidVec y_data, e_data;
// The EventList takes care of histogramming.
el.generateHistogram(*XValues_new, y_data, e_data);
// Copy the data over.
outputWS->dataY(i).assign(y_data.begin(), y_data.end());
outputWS->dataE(i).assign(e_data.begin(), e_data.end());
// Report progress
prog.report(name());
PARALLEL_END_INTERUPT_REGION
}
PARALLEL_CHECK_INTERUPT_REGION
// Copy all the axes
for (int i = 1; i < inputWS->axes(); i++) {
outputWS->replaceAxis(i, inputWS->getAxis(i)->clone(outputWS.get()));
outputWS->getAxis(i)->unit() = inputWS->getAxis(i)->unit();
}
// Copy the units over too.
for (int i = 0; i < outputWS->axes(); ++i)
outputWS->getAxis(i)->unit() = inputWS->getAxis(i)->unit();
outputWS->setYUnit(eventInputWS->YUnit());
outputWS->setYUnitLabel(eventInputWS->YUnitLabel());
// Assign it to the output workspace property
setProperty("OutputWorkspace", outputWS);
}
} // END ---- EventWorkspace
/** Load an individual "<SASentry>" element into a new workspace. It extends the
*LoadCanSAS1D
* in the direction of loading the SAStransmission_spectrum as well. (which was
*introduced in version 1.1)
*
* @param[in] workspaceData points to a "<SASentry>" element
* @param[out] runName the name this workspace should take
* @return dataWS this workspace will be filled with data
* @throw NotFoundError if any expected elements couldn't be read
* @throw NotImplementedError if the entry doesn't contain exactly one run
*/
MatrixWorkspace_sptr
LoadCanSAS1D2::loadEntry(Poco::XML::Node *const workspaceData,
std::string &runName) {
MatrixWorkspace_sptr main_out =
LoadCanSAS1D::loadEntry(workspaceData, runName);
bool loadTrans = getProperty("LoadTransmission");
if (!loadTrans)
return main_out; // all done. It is not to load the transmission, nor check
// if it exists.
Element *workspaceElem = dynamic_cast<Element *>(workspaceData);
// check(workspaceElem, "<SASentry>"); // already done at
// LoadCanSAS1D::loadEntry
Poco::AutoPtr<NodeList> sasTransList =
workspaceElem->getElementsByTagName("SAStransmission_spectrum");
if (!sasTransList->length()) {
g_log.warning() << "There is no transmission data for this file "
<< getPropertyValue("Filename") << std::endl;
return main_out;
}
for (unsigned short trans_index = 0; trans_index < sasTransList->length();
trans_index++) {
// foreach SAStransmission_spectrum
Node *idataElem = sasTransList->item(trans_index);
Element *sasTrasElem = dynamic_cast<Element *>(idataElem);
if (!sasTrasElem)
continue;
std::vector<API::MatrixWorkspace_sptr> &group =
(sasTrasElem->getAttribute("name") == "sample") ? trans_gp
: trans_can_gp;
// getting number of Tdata elements in the xml file
Poco::AutoPtr<NodeList> tdataElemList =
sasTrasElem->getElementsByTagName("Tdata");
size_t nBins = tdataElemList->length();
MatrixWorkspace_sptr dataWS =
WorkspaceFactory::Instance().create("Workspace2D", 1, nBins, nBins);
createLogs(workspaceElem, dataWS);
std::string title = main_out->getTitle();
title += ":trans";
title += sasTrasElem->getAttribute("name");
dataWS->setTitle(title);
dataWS->isDistribution(true);
dataWS->setYUnit("");
// load workspace data
MantidVec &X = dataWS->dataX(0);
MantidVec &Y = dataWS->dataY(0);
MantidVec &E = dataWS->dataE(0);
int vecindex = 0;
// iterate through each Tdata element and get the values of "Lambda",
//"T" and "Tdev" text nodes and fill X,Y,E vectors
for (unsigned long index = 0; index < nBins; ++index) {
Node *idataElem = tdataElemList->item(index);
Element *elem = dynamic_cast<Element *>(idataElem);
if (elem) {
// setting X vector
std::string nodeVal;
Element *qElem = elem->getChildElement("Lambda");
check(qElem, "Lambda");
nodeVal = qElem->innerText();
std::stringstream x(nodeVal);
double d;
x >> d;
X[vecindex] = d;
// setting Y vector
Element *iElem = elem->getChildElement("T");
check(qElem, "T");
nodeVal = iElem->innerText();
std::stringstream y(nodeVal);
y >> d;
Y[vecindex] = d;
// setting the error vector
Element *idevElem = elem->getChildElement("Tdev");
check(qElem, "Tdev");
nodeVal = idevElem->innerText();
std::stringstream e(nodeVal);
e >> d;
E[vecindex] = d;
++vecindex;
}
}
runLoadInstrument(main_out->getInstrument()->getName(), dataWS);
dataWS->getAxis(0)->setUnit("Wavelength");
// add to group
group.push_back(dataWS);
}
return main_out;
}
/** Execute the algorithm.
*/
void ResampleX::exec() {
// generically having access to the input workspace is a good idea
MatrixWorkspace_sptr inputWS = getProperty("InputWorkspace");
MatrixWorkspace_sptr outputWS = getProperty("OutputWorkspace");
bool inPlace = (inputWS == outputWS); // Rebinning in-place
m_isDistribution = inputWS->isDistribution();
m_isHistogram = inputWS->isHistogramData();
int numSpectra = static_cast<int>(inputWS->getNumberHistograms());
// the easy parameters
m_useLogBinning = getProperty("LogBinning");
m_numBins = getProperty("NumberBins");
m_preserveEvents = getProperty("PreserveEvents");
// determine the xmin/xmax for the workspace
vector<double> xmins = getProperty("XMin");
vector<double> xmaxs = getProperty("XMax");
string error = determineXMinMax(inputWS, xmins, xmaxs);
if (!error.empty())
throw std::runtime_error(error);
bool common_limits = true;
{
double xmin_common = xmins[0];
double xmax_common = xmaxs[0];
for (size_t i = 1; i < xmins.size(); ++i) {
if (xmins[i] != xmin_common) {
common_limits = false;
break;
}
if (xmaxs[i] != xmax_common) {
common_limits = false;
break;
}
}
}
if (common_limits) {
g_log.debug() << "Common limits between all spectra\n";
} else {
g_log.debug() << "Does not have common limits between all spectra\n";
}
// start doing actual work
EventWorkspace_const_sptr inputEventWS =
boost::dynamic_pointer_cast<const EventWorkspace>(inputWS);
if (inputEventWS != NULL) {
if (m_preserveEvents) {
EventWorkspace_sptr outputEventWS =
boost::dynamic_pointer_cast<EventWorkspace>(outputWS);
if (inPlace) {
g_log.debug() << "Rebinning event workspace in place\n";
} else {
g_log.debug() << "Rebinning event workspace out of place\n";
// copy the event workspace to a new EventWorkspace
outputEventWS = boost::dynamic_pointer_cast<EventWorkspace>(
API::WorkspaceFactory::Instance().create(
"EventWorkspace", inputWS->getNumberHistograms(), 2, 1));
// copy geometry over.
API::WorkspaceFactory::Instance().initializeFromParent(
inputEventWS, outputEventWS, false);
// copy over the data as well.
outputEventWS->copyDataFrom((*inputEventWS));
}
if (common_limits) {
// get the delta from the first since they are all the same
MantidVecPtr xValues;
double delta =
this->determineBinning(xValues.access(), xmins[0], xmaxs[0]);
g_log.debug() << "delta = " << delta << "\n";
outputEventWS->setAllX(xValues);
} else {
// initialize progress reporting.
Progress prog(this, 0.0, 1.0, numSpectra);
// do the rebinning
PARALLEL_FOR2(inputEventWS, outputWS)
for (int wkspIndex = 0; wkspIndex < numSpectra; ++wkspIndex) {
PARALLEL_START_INTERUPT_REGION
MantidVec xValues;
double delta = this->determineBinning(xValues, xmins[wkspIndex],
xmaxs[wkspIndex]);
g_log.debug() << "delta[wkspindex=" << wkspIndex << "] = " << delta
<< " xmin=" << xmins[wkspIndex]
<< " xmax=" << xmaxs[wkspIndex] << "\n";
outputEventWS->getSpectrum(wkspIndex)->setX(xValues);
prog.report(name()); // Report progress
PARALLEL_END_INTERUPT_REGION
}
PARALLEL_CHECK_INTERUPT_REGION
}
this->setProperty(
"OutputWorkspace",
boost::dynamic_pointer_cast<MatrixWorkspace>(outputEventWS));
} // end if (m_preserveEvents)
else // event workspace -> matrix workspace
{
//--------- Different output, OR you're inplace but not preserving Events
//--- create a Workspace2D -------
g_log.information() << "Creating a Workspace2D from the EventWorkspace "
<< inputEventWS->getName() << ".\n";
// Create a Workspace2D
// This creates a new Workspace2D through a torturous route using the
// WorkspaceFactory.
// The Workspace2D is created with an EMPTY CONSTRUCTOR
outputWS = WorkspaceFactory::Instance().create("Workspace2D", numSpectra,
m_numBins, m_numBins - 1);
WorkspaceFactory::Instance().initializeFromParent(inputWS, outputWS,
true);
// Initialize progress reporting.
Progress prog(this, 0.0, 1.0, numSpectra);
// Go through all the histograms and set the data
PARALLEL_FOR2(inputEventWS, outputWS)
for (int wkspIndex = 0; wkspIndex < numSpectra; ++wkspIndex) {
PARALLEL_START_INTERUPT_REGION
// Set the X axis for each output histogram
MantidVec xValues;
double delta =
this->determineBinning(xValues, xmins[wkspIndex], xmaxs[wkspIndex]);
g_log.debug() << "delta[wkspindex=" << wkspIndex << "] = " << delta
<< "\n";
outputWS->setX(wkspIndex, xValues);
// Get a const event list reference. inputEventWS->dataY() doesn't work.
const EventList &el = inputEventWS->getEventList(wkspIndex);
MantidVec y_data, e_data;
// The EventList takes care of histogramming.
el.generateHistogram(xValues, y_data, e_data);
// Copy the data over.
outputWS->dataY(wkspIndex).assign(y_data.begin(), y_data.end());
outputWS->dataE(wkspIndex).assign(e_data.begin(), e_data.end());
// Report progress
prog.report(name());
PARALLEL_END_INTERUPT_REGION
}
PARALLEL_CHECK_INTERUPT_REGION
// Copy all the axes
for (int i = 1; i < inputWS->axes(); i++) {
outputWS->replaceAxis(i, inputWS->getAxis(i)->clone(outputWS.get()));
outputWS->getAxis(i)->unit() = inputWS->getAxis(i)->unit();
}
// Copy the units over too.
for (int i = 0; i < outputWS->axes(); ++i)
outputWS->getAxis(i)->unit() = inputWS->getAxis(i)->unit();
outputWS->setYUnit(inputEventWS->YUnit());
outputWS->setYUnitLabel(inputEventWS->YUnitLabel());
// Assign it to the output workspace property
setProperty("OutputWorkspace", outputWS);
}
return;
} else // (inputeventWS != NULL)
/// Exec function
void CreateWorkspace::exec()
{
// Contortions to get at the vector in the property without copying it
const Property * const dataXprop = getProperty("DataX");
const Property * const dataYprop = getProperty("DataY");
const Property * const dataEprop = getProperty("DataE");
const std::vector<double>& dataX = *dynamic_cast<const ArrayProperty<double>*>(dataXprop);
const std::vector<double>& dataY = *dynamic_cast<const ArrayProperty<double>*>(dataYprop);
const std::vector<double>& dataE = *dynamic_cast<const ArrayProperty<double>*>(dataEprop);
const int nSpec = getProperty("NSpec");
const std::string xUnit = getProperty("UnitX");
const std::string vUnit = getProperty("VerticalAxisUnit");
const std::vector<std::string> vAxis = getProperty("VerticalAxisValues");
std::string parentWorkspace = getPropertyValue("ParentWorkspace");
if ( ( vUnit != "SpectraNumber" ) && ( static_cast<int>(vAxis.size()) != nSpec ) )
{
throw std::invalid_argument("Number of y-axis labels must match number of histograms.");
}
// Verify length of vectors makes sense with NSpec
if ( ( dataY.size() % nSpec ) != 0 )
{
throw std::invalid_argument("Length of DataY must be divisible by NSpec");
}
const std::size_t ySize = dataY.size() / nSpec;
// Check whether the X values provided are to be re-used for (are common to) every spectrum
const bool commonX( dataX.size() == ySize || dataX.size() == ySize+1 );
std::size_t xSize;
MantidVecPtr XValues;
if ( commonX )
{
xSize = dataX.size();
XValues.access() = dataX;
}
else
{
if ( dataX.size() % nSpec != 0 )
{
throw std::invalid_argument("Length of DataX must be divisible by NSpec");
}
xSize = static_cast<int>(dataX.size()) / nSpec;
if ( xSize < ySize || xSize > ySize + 1 )
{
throw std::runtime_error("DataX width must be as DataY or +1");
}
}
const bool dataE_provided = !dataE.empty();
if ( dataE_provided && dataY.size() != dataE.size() )
{
throw std::runtime_error("DataE (if provided) must be the same size as DataY");
}
MatrixWorkspace_sptr parentWS;
if (!parentWorkspace.empty())
{
try
{
parentWS = boost::dynamic_pointer_cast<MatrixWorkspace>( AnalysisDataService::Instance().retrieve(parentWorkspace) );
}
catch(...)
{
g_log.warning("Parent workspace not found");
// ignore parent workspace
}
}
// Create the OutputWorkspace
MatrixWorkspace_sptr outputWS;
if (parentWS)
{
// if parent is defined use it to initialise the workspace
outputWS = WorkspaceFactory::Instance().create(parentWS, nSpec, xSize, ySize);
}
else
{
// otherwise create a blank workspace
outputWS = WorkspaceFactory::Instance().create("Workspace2D", nSpec, xSize, ySize);
}
Progress progress(this,0,1,nSpec);
PARALLEL_FOR1(outputWS)
for ( int i = 0; i < nSpec; i++ )
{
PARALLEL_START_INTERUPT_REGION
const std::vector<double>::difference_type xStart = i*xSize;
const std::vector<double>::difference_type xEnd = xStart + xSize;
const std::vector<double>::difference_type yStart = i*ySize;
const std::vector<double>::difference_type yEnd = yStart + ySize;
// Just set the pointer if common X bins. Otherwise, copy in the right chunk (as we do for Y).
if ( commonX )
{
outputWS->setX(i,XValues);
}
else
{
outputWS->dataX(i).assign(dataX.begin()+xStart,dataX.begin()+xEnd);
}
outputWS->dataY(i).assign(dataY.begin()+yStart,dataY.begin()+yEnd);
if ( dataE_provided) outputWS->dataE(i).assign(dataE.begin()+yStart,dataE.begin()+yEnd);
progress.report();
PARALLEL_END_INTERUPT_REGION
}
PARALLEL_CHECK_INTERUPT_REGION
// Set the Unit of the X Axis
try
{
outputWS->getAxis(0)->unit() = UnitFactory::Instance().create(xUnit);
}
catch ( Exception::NotFoundError & )
{
outputWS->getAxis(0)->unit() = UnitFactory::Instance().create("Label");
Unit_sptr unit = outputWS->getAxis(0)->unit();
boost::shared_ptr<Units::Label> label = boost::dynamic_pointer_cast<Units::Label>(unit);
label->setLabel(xUnit, xUnit);
}
// Populate the VerticalAxis. A spectra one is there by default with a 1->N mapping
if ( vUnit != "SpectraNumber" )
{
if ( vUnit == "Text" )
{
TextAxis* const newAxis = new TextAxis(vAxis.size());
outputWS->replaceAxis(1, newAxis);
for ( size_t i = 0; i < vAxis.size(); i++ )
{
newAxis->setLabel(i, vAxis[i]);
}
}
else
{
NumericAxis* const newAxis = new NumericAxis(vAxis.size());
newAxis->unit() = UnitFactory::Instance().create(vUnit);
outputWS->replaceAxis(1, newAxis);
for ( size_t i = 0; i < vAxis.size(); i++ )
{
try
{
newAxis->setValue(i, boost::lexical_cast<double, std::string>(vAxis[i]) );
}
catch ( boost::bad_lexical_cast & )
{
throw std::invalid_argument("CreateWorkspace - YAxisValues property could not be converted to a double.");
}
}
}
}
// Set distribution flag
outputWS->isDistribution(getProperty("Distribution"));
// Set Y Unit label
if (!parentWS || !getPropertyValue("YUnitLabel").empty())
{
outputWS->setYUnitLabel(getProperty("YUnitLabel"));
}
// Set Workspace Title
if (!parentWS || !getPropertyValue("WorkspaceTitle").empty())
{
outputWS->setTitle(getProperty("WorkspaceTitle"));
}
// Set OutputWorkspace property
setProperty("OutputWorkspace", outputWS);
}
/** Execute the algorithm.
*/
void ResampleX::exec() {
// generically having access to the input workspace is a good idea
MatrixWorkspace_sptr inputWS = getProperty("InputWorkspace");
MatrixWorkspace_sptr outputWS = getProperty("OutputWorkspace");
bool inPlace = (inputWS == outputWS); // Rebinning in-place
m_isDistribution = inputWS->isDistribution();
m_isHistogram = inputWS->isHistogramData();
const int numSpectra = static_cast<int>(inputWS->getNumberHistograms());
// the easy parameters
m_useLogBinning = getProperty("LogBinning");
m_numBins = getProperty("NumberBins");
m_preserveEvents = getProperty("PreserveEvents");
// determine the xmin/xmax for the workspace
vector<double> xmins = getProperty("XMin");
vector<double> xmaxs = getProperty("XMax");
string error = determineXMinMax(inputWS, xmins, xmaxs);
if (!error.empty())
throw std::runtime_error(error);
bool common_limits = true;
{
double xmin_common = xmins[0];
double xmax_common = xmaxs[0];
for (size_t i = 1; i < xmins.size(); ++i) {
if (xmins[i] != xmin_common) {
common_limits = false;
break;
}
if (xmaxs[i] != xmax_common) {
common_limits = false;
break;
}
}
}
if (common_limits) {
g_log.debug() << "Common limits between all spectra\n";
} else {
g_log.debug() << "Does not have common limits between all spectra\n";
}
// start doing actual work
EventWorkspace_const_sptr inputEventWS =
boost::dynamic_pointer_cast<const EventWorkspace>(inputWS);
if (inputEventWS != nullptr) {
if (m_preserveEvents) {
if (inPlace) {
g_log.debug() << "Rebinning event workspace in place\n";
} else {
g_log.debug() << "Rebinning event workspace out of place\n";
outputWS = inputWS->clone();
}
auto outputEventWS =
boost::dynamic_pointer_cast<EventWorkspace>(outputWS);
if (common_limits) {
// get the delta from the first since they are all the same
BinEdges xValues(0);
const double delta = this->determineBinning(xValues.mutableRawData(),
xmins[0], xmaxs[0]);
g_log.debug() << "delta = " << delta << "\n";
outputEventWS->setAllX(xValues);
} else {
// initialize progress reporting.
Progress prog(this, 0.0, 1.0, numSpectra);
// do the rebinning
PARALLEL_FOR_IF(Kernel::threadSafe(*inputEventWS, *outputWS))
for (int wkspIndex = 0; wkspIndex < numSpectra; ++wkspIndex) {
PARALLEL_START_INTERUPT_REGION
BinEdges xValues(0);
const double delta = this->determineBinning(
xValues.mutableRawData(), xmins[wkspIndex], xmaxs[wkspIndex]);
g_log.debug() << "delta[wkspindex=" << wkspIndex << "] = " << delta
<< " xmin=" << xmins[wkspIndex]
<< " xmax=" << xmaxs[wkspIndex] << "\n";
outputEventWS->setHistogram(wkspIndex, xValues);
prog.report(name()); // Report progress
PARALLEL_END_INTERUPT_REGION
}
PARALLEL_CHECK_INTERUPT_REGION
}
} // end if (m_preserveEvents)
else // event workspace -> matrix workspace
{
//--------- Different output, OR you're inplace but not preserving Events
g_log.information() << "Creating a Workspace2D from the EventWorkspace "
<< inputEventWS->getName() << ".\n";
outputWS = create<DataObjects::Workspace2D>(
*inputWS, numSpectra, HistogramData::BinEdges(m_numBins + 1));
// Initialize progress reporting.
Progress prog(this, 0.0, 1.0, numSpectra);
// Go through all the histograms and set the data
PARALLEL_FOR_IF(Kernel::threadSafe(*inputEventWS, *outputWS))
for (int wkspIndex = 0; wkspIndex < numSpectra; ++wkspIndex) {
PARALLEL_START_INTERUPT_REGION
// Set the X axis for each output histogram
MantidVec xValues;
const double delta =
this->determineBinning(xValues, xmins[wkspIndex], xmaxs[wkspIndex]);
g_log.debug() << "delta[wkspindex=" << wkspIndex << "] = " << delta
<< "\n";
outputWS->setBinEdges(wkspIndex, xValues);
// Get a const event list reference. inputEventWS->dataY() doesn't work.
const EventList &el = inputEventWS->getSpectrum(wkspIndex);
MantidVec y_data, e_data;
// The EventList takes care of histogramming.
el.generateHistogram(xValues, y_data, e_data);
// Copy the data over.
outputWS->mutableY(wkspIndex) = std::move(y_data);
outputWS->mutableE(wkspIndex) = std::move(e_data);
// Report progress
prog.report(name());
PARALLEL_END_INTERUPT_REGION
}
PARALLEL_CHECK_INTERUPT_REGION
// Copy all the axes
for (int i = 1; i < inputWS->axes(); i++) {
outputWS->replaceAxis(i, inputWS->getAxis(i)->clone(outputWS.get()));
outputWS->getAxis(i)->unit() = inputWS->getAxis(i)->unit();
}
// Copy the units over too.
for (int i = 0; i < outputWS->axes(); ++i) {
outputWS->getAxis(i)->unit() = inputWS->getAxis(i)->unit();
}
outputWS->setYUnit(inputEventWS->YUnit());
outputWS->setYUnitLabel(inputEventWS->YUnitLabel());
}
// Assign it to the output workspace property
setProperty("OutputWorkspace", outputWS);
return;
} else // (inputeventWS != NULL)
void Qxy::exec()
{
MatrixWorkspace_const_sptr inputWorkspace = getProperty("InputWorkspace");
MatrixWorkspace_const_sptr waveAdj = getProperty("WavelengthAdj");
MatrixWorkspace_const_sptr pixelAdj = getProperty("PixelAdj");
const bool doGravity = getProperty("AccountForGravity");
const bool doSolidAngle = getProperty("SolidAngleWeighting");
//throws if we don't have common binning or another incompatibility
Qhelper helper;
helper.examineInput(inputWorkspace, waveAdj, pixelAdj);
g_log.debug() << "All input workspaces were found to be valid\n";
// Create the output Qx-Qy grid
MatrixWorkspace_sptr outputWorkspace = this->setUpOutputWorkspace(inputWorkspace);
// Will also need an identically-sized workspace to hold the solid angle/time bin masked weight
MatrixWorkspace_sptr weights = WorkspaceFactory::Instance().create(outputWorkspace);
// Copy the X values from the output workspace to the solidAngles one
cow_ptr<MantidVec> axis;
axis.access() = outputWorkspace->readX(0);
for ( size_t i = 0; i < weights->getNumberHistograms(); ++i ) weights->setX(i,axis);
const size_t numSpec = inputWorkspace->getNumberHistograms();
const size_t numBins = inputWorkspace->blocksize();
// the samplePos is often not (0, 0, 0) because the instruments components are moved to account for the beam centre
const V3D samplePos = inputWorkspace->getInstrument()->getSample()->getPos();
// Set the progress bar (1 update for every one percent increase in progress)
Progress prog(this, 0.05, 1.0, numSpec);
// PARALLEL_FOR2(inputWorkspace,outputWorkspace)
for (int64_t i = 0; i < int64_t(numSpec); ++i)
{
// PARALLEL_START_INTERUPT_REGION
// Get the pixel relating to this spectrum
IDetector_const_sptr det;
try {
det = inputWorkspace->getDetector(i);
} catch (Exception::NotFoundError&) {
g_log.warning() << "Spectrum index " << i << " has no detector assigned to it - discarding" << std::endl;
// Catch if no detector. Next line tests whether this happened - test placed
// outside here because Mac Intel compiler doesn't like 'continue' in a catch
// in an openmp block.
}
// If no detector found or if it's masked or a monitor, skip onto the next spectrum
if ( !det || det->isMonitor() || det->isMasked() ) continue;
//get the bins that are included inside the RadiusCut/WaveCutcut off, those to calculate for
const size_t wavStart = helper.waveLengthCutOff(inputWorkspace, getProperty("RadiusCut"), getProperty("WaveCut"), i);
if (wavStart >= inputWorkspace->readY(i).size())
{
// all the spectra in this detector are out of range
continue;
}
V3D detPos = det->getPos()-samplePos;
// these will be re-calculated if gravity is on but without gravity there is no need
double phi = atan2(detPos.Y(),detPos.X());
double a = cos(phi);
double b = sin(phi);
double sinTheta = sin( inputWorkspace->detectorTwoTheta(det)/2.0 );
// Get references to the data for this spectrum
const MantidVec& X = inputWorkspace->readX(i);
const MantidVec& Y = inputWorkspace->readY(i);
const MantidVec& E = inputWorkspace->readE(i);
const MantidVec& axis = outputWorkspace->readX(0);
// the solid angle of the detector as seen by the sample is used for normalisation later on
double angle = det->solidAngle(samplePos);
// some bins are masked completely or partially, the following vector will contain the fractions
MantidVec maskFractions;
if ( inputWorkspace->hasMaskedBins(i) )
{
// go through the set and convert it to a vector
const MatrixWorkspace::MaskList& mask = inputWorkspace->maskedBins(i);
maskFractions.resize(numBins, 1.0);
MatrixWorkspace::MaskList::const_iterator it, itEnd(mask.end());
for (it = mask.begin(); it != itEnd; ++it)
{
// The weight for this masked bin is 1 minus the degree to which this bin is masked
maskFractions[it->first] -= it->second;
}
}
double maskFraction(1);
// this object is not used if gravity correction is off, but it is only constructed once per spectrum
GravitySANSHelper grav;
if (doGravity)
{
grav = GravitySANSHelper(inputWorkspace, det);
}
for (int j = static_cast<int>(numBins)-1; j >= static_cast<int>(wavStart); --j)
{
if( j < 0 ) break; // Be careful with counting down. Need a better fix but this will work for now
const double binWidth = X[j+1]-X[j];
// Calculate the wavelength at the mid-point of this bin
const double wavLength = X[j]+(binWidth)/2.0;
if (doGravity)
{
// SANS instruments must have their y-axis pointing up, show the detector position as where the neutron would be without gravity
sinTheta = grav.calcComponents(wavLength, a, b);
}
// Calculate |Q| for this bin
const double Q = 4.0*M_PI*sinTheta/wavLength;
// Now get the x & y components of Q.
const double Qx = a*Q;
// Test whether they're in range, if not go to next spectrum.
if ( Qx < axis.front() || Qx >= axis.back() ) break;
const double Qy = b*Q;
if ( Qy < axis.front() || Qy >= axis.back() ) break;
// Find the indices pointing to the place in the 2D array where this bin's contents should go
const MantidVec::difference_type xIndex = std::upper_bound(axis.begin(),axis.end(),Qx) - axis.begin() - 1;
const int yIndex = static_cast<int>(
std::upper_bound(axis.begin(),axis.end(),Qy) - axis.begin() - 1);
// PARALLEL_CRITICAL(qxy) /* Write to shared memory - must protect */
{
// the data will be copied to this bin in the output array
double & outputBinY = outputWorkspace->dataY(yIndex)[xIndex];
double & outputBinE = outputWorkspace->dataE(yIndex)[xIndex];
if ( boost::math::isnan(outputBinY))
{
outputBinY = outputBinE = 0;
}
// Add the contents of the current bin to the 2D array.
outputBinY += Y[j];
// add the errors in quadranture
outputBinE = std::sqrt( (outputBinE*outputBinE) + (E[j]*E[j]) );
// account for masked bins
if ( ! maskFractions.empty() )
{
maskFraction = maskFractions[j];
}
// add the total weight for this bin in the weights workspace,
// in an equivalent bin to where the data was stored
// first take into account the product of contributions to the weight which have
// no errors
double weight = 0.0;
if(doSolidAngle)
weight = maskFraction*angle;
else
weight = maskFraction;
// then the product of contributions which have errors, i.e. optional
// pixelAdj and waveAdj contributions
if (pixelAdj && waveAdj)
{
weights->dataY(yIndex)[xIndex] += weight*pixelAdj->readY(i)[0]*waveAdj->readY(0)[j];
const double pixelYSq = pixelAdj->readY(i)[0]*pixelAdj->readY(i)[0];
const double pixelESq = pixelAdj->readE(i)[0]*pixelAdj->readE(i)[0];
const double waveYSq = waveAdj->readY(0)[j]*waveAdj->readY(0)[j];
const double waveESq = waveAdj->readE(0)[j]*waveAdj->readE(0)[j];
// add product of errors from pixelAdj and waveAdj (note no error on weight is assumed)
weights->dataE(yIndex)[xIndex] += weight*weight*(waveESq*pixelYSq + pixelESq*waveYSq);
}
else if (pixelAdj)
{
weights->dataY(yIndex)[xIndex] += weight*pixelAdj->readY(i)[0];
const double pixelE = weight*pixelAdj->readE(i)[0];
// add error from pixelAdj
weights->dataE(yIndex)[xIndex] += pixelE*pixelE;
}
else if(waveAdj)
{
weights->dataY(yIndex)[xIndex] += weight*waveAdj->readY(0)[j];
const double waveE = weight*waveAdj->readE(0)[j];
// add error from waveAdj
weights->dataE(yIndex)[xIndex] += waveE*waveE;
}
else
weights->dataY(yIndex)[xIndex] += weight;
}
} // loop over single spectrum
prog.report("Calculating Q");
// PARALLEL_END_INTERUPT_REGION
} // loop over all spectra
// PARALLEL_CHECK_INTERUPT_REGION
// take sqrt of error weight values
// left to be executed here for computational efficiency
size_t numHist = weights->getNumberHistograms();
for (size_t i = 0; i < numHist; i++)
{
for (size_t j = 0; j < weights->dataE(i).size(); j++)
{
weights->dataE(i)[j] = sqrt(weights->dataE(i)[j]);
}
}
bool doOutputParts = getProperty("OutputParts");
if (doOutputParts)
{
// copy outputworkspace before it gets further modified
MatrixWorkspace_sptr ws_sumOfCounts = WorkspaceFactory::Instance().create(outputWorkspace);
for (size_t i = 0; i < ws_sumOfCounts->getNumberHistograms(); i++)
{
ws_sumOfCounts->dataX(i) = outputWorkspace->dataX(i);
ws_sumOfCounts->dataY(i) = outputWorkspace->dataY(i);
ws_sumOfCounts->dataE(i) = outputWorkspace->dataE(i);
}
helper.outputParts(this, ws_sumOfCounts, weights);
}
// Divide the output data by the solid angles
outputWorkspace /= weights;
outputWorkspace->isDistribution(true);
// Count of the number of empty cells
MatrixWorkspace::const_iterator wsIt(*outputWorkspace);
int emptyBins = 0;
for (;wsIt != wsIt.end(); ++wsIt)
{
if (wsIt->Y() < 1.0e-12) ++emptyBins;
}
// Log the number of empty bins
g_log.notice() << "There are a total of " << emptyBins << " ("
<< (100*emptyBins)/(outputWorkspace->size()) << "%) empty Q bins.\n";
}
/** Executes the algorithm
*
* @throw Exception::FileError If the grouping file cannot be opened or read successfully
* @throw runtime_error If unable to run one of the sub-algorithms successfully
*/
void DiffractionFocussing::exec()
{
// retrieve the properties
std::string groupingFileName=getProperty("GroupingFileName");
// Get the input workspace
MatrixWorkspace_sptr inputW = getProperty("InputWorkspace");
bool dist = inputW->isDistribution();
//do this first to check that a valid file is available before doing any work
std::multimap<int64_t,int64_t> detectorGroups;// <group, UDET>
if (!readGroupingFile(groupingFileName, detectorGroups))
{
throw Exception::FileError("Error reading .cal file",groupingFileName);
}
//Convert to d-spacing units
API::MatrixWorkspace_sptr tmpW = convertUnitsToDSpacing(inputW);
//Rebin to a common set of bins
RebinWorkspace(tmpW);
std::set<int64_t> groupNumbers;
for(std::multimap<int64_t,int64_t>::const_iterator d = detectorGroups.begin();d!=detectorGroups.end();d++)
{
if (groupNumbers.find(d->first) == groupNumbers.end())
{
groupNumbers.insert(d->first);
}
}
int iprogress = 0;
int iprogress_count = static_cast<int>(groupNumbers.size());
int iprogress_step = iprogress_count / 100;
if (iprogress_step == 0) iprogress_step = 1;
std::vector<int64_t> resultIndeces;
for(std::set<int64_t>::const_iterator g = groupNumbers.begin();g!=groupNumbers.end();g++)
{
if (iprogress++ % iprogress_step == 0)
{
progress(0.68 + double(iprogress)/iprogress_count/3);
}
std::multimap<int64_t,int64_t>::const_iterator from = detectorGroups.lower_bound(*g);
std::multimap<int64_t,int64_t>::const_iterator to = detectorGroups.upper_bound(*g);
std::vector<detid_t> detectorList;
for(std::multimap<int64_t,int64_t>::const_iterator d = from;d!=to;d++)
detectorList.push_back(static_cast<detid_t>(d->second));
// Want version 1 of GroupDetectors here
API::IAlgorithm_sptr childAlg = createSubAlgorithm("GroupDetectors",-1.0,-1.0,true,1);
childAlg->setProperty("Workspace", tmpW);
childAlg->setProperty< std::vector<detid_t> >("DetectorList",detectorList);
childAlg->executeAsSubAlg();
try
{
// get the index of the combined spectrum
int ri = childAlg->getProperty("ResultIndex");
if (ri >= 0)
{
resultIndeces.push_back(ri);
}
}
catch(...)
{
throw std::runtime_error("Unable to get Properties from GroupDetectors sub-algorithm");
}
}
// Discard left-over spectra, but print warning message giving number discarded
int discarded = 0;
const int64_t oldHistNumber = tmpW->getNumberHistograms();
API::Axis *spectraAxis = tmpW->getAxis(1);
for(int64_t i=0; i < oldHistNumber; i++)
if ( spectraAxis->spectraNo(i) >= 0 && find(resultIndeces.begin(),resultIndeces.end(),i) == resultIndeces.end())
{
++discarded;
}
g_log.warning() << "Discarded " << discarded << " spectra that were not assigned to any group" << std::endl;
// Running GroupDetectors leads to a load of redundant spectra
// Create a new workspace that's the right size for the meaningful spectra and copy them in
int64_t newSize = tmpW->blocksize();
API::MatrixWorkspace_sptr outputW = API::WorkspaceFactory::Instance().create(tmpW,resultIndeces.size(),newSize+1,newSize);
// Copy units
outputW->getAxis(0)->unit() = tmpW->getAxis(0)->unit();
outputW->getAxis(1)->unit() = tmpW->getAxis(1)->unit();
API::Axis *spectraAxisNew = outputW->getAxis(1);
for(int64_t hist=0; hist < static_cast<int64_t>(resultIndeces.size()); hist++)
{
int64_t i = resultIndeces[hist];
double spNo = static_cast<double>(spectraAxis->spectraNo(i));
MantidVec &tmpE = tmpW->dataE(i);
MantidVec &outE = outputW->dataE(hist);
MantidVec &tmpY = tmpW->dataY(i);
MantidVec &outY = outputW->dataY(hist);
MantidVec &tmpX = tmpW->dataX(i);
MantidVec &outX = outputW->dataX(hist);
outE.assign(tmpE.begin(),tmpE.end());
outY.assign(tmpY.begin(),tmpY.end());
outX.assign(tmpX.begin(),tmpX.end());
spectraAxisNew->setValue(hist,spNo);
spectraAxis->setValue(i,-1);
}
progress(1.);
outputW->isDistribution(dist);
// Assign it to the output workspace property
setProperty("OutputWorkspace",outputW);
return;
}
