/** Construct output
*/
Workspace2D_sptr RefinePowderInstrumentParameters2::genOutputWorkspace(FunctionDomain1DVector domain,
FunctionValues rawvalues)
{
// 1. Create and set up output workspace
size_t lenx = m_dataWS->readX(m_wsIndex).size();
size_t leny = m_dataWS->readY(m_wsIndex).size();
Workspace2D_sptr outws = boost::dynamic_pointer_cast<Workspace2D>
(WorkspaceFactory::Instance().create("Workspace2D", 6, lenx, leny));
outws->getAxis(0)->setUnit("dSpacing");
TextAxis* taxis = new TextAxis(outws->getNumberHistograms());
taxis->setLabel(0, "Data");
taxis->setLabel(1, "Model");
taxis->setLabel(2, "DiffDM");
taxis->setLabel(3, "Start");
taxis->setLabel(4, "DiffDS");
taxis->setLabel(5, "Zdiff");
outws->replaceAxis(1, taxis);
// 3. Re-calculate values
FunctionValues funcvalues(domain);
m_positionFunc->function(domain, funcvalues);
// 4. Add values
// a) X axis
for (size_t iws = 0; iws < outws->getNumberHistograms(); ++iws)
{
MantidVec& vecX = outws->dataX(iws);
for (size_t n = 0; n < lenx; ++n)
vecX[n] = domain[n];
}
// b) Y axis
const MantidVec& dataY = m_dataWS->readY(m_wsIndex);
for (size_t i = 0; i < domain.size(); ++i)
{
outws->dataY(0)[i] = dataY[i];
outws->dataY(1)[i] = funcvalues[i];
outws->dataY(2)[i] = dataY[i] - funcvalues[i];
outws->dataY(3)[i] = rawvalues[i];
outws->dataY(4)[i] = dataY[i] - rawvalues[i];
}
// 5. Zscore
vector<double> zscore = Kernel::getZscore(outws->readY(2));
for (size_t i = 0; i < domain.size(); ++i)
outws->dataY(5)[i] = zscore[i];
return outws;
}
/** 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 Child Algorithms successfully
*/
void ReadGroupsFromFile::exec()
{
MatrixWorkspace_const_sptr ws = getProperty("InstrumentWorkspace");
// Get the instrument.
Instrument_const_sptr inst = ws->getInstrument();
// Create a copy (without the data) of the workspace - it will contain the
Workspace2D_sptr localWorkspace =
boost::dynamic_pointer_cast<Workspace2D>(WorkspaceFactory::Instance().create(ws, ws->getNumberHistograms(), 2, 1));
if (!localWorkspace)
throw std::runtime_error("Failed when creating a Workspace2D from the input!");
const std::string groupfile=getProperty("GroupingFilename");
if ( ! groupfile.empty() )
{
std::string filename(groupfile);
std::transform(filename.begin(), filename.end(), filename.begin(), tolower);
if ( filename.find(".xml") != std::string::npos )
{
readXMLGroupingFile(groupfile);
}
else
{
readGroupingFile(groupfile);
}
}
// Get the instrument.
const int64_t nHist=localWorkspace->getNumberHistograms();
// Determine whether the user wants to see unselected detectors or not
const std::string su=getProperty("ShowUnselected");
bool showunselected=(!su.compare("True"));
bool success=false;
for (int64_t i=0;i<nHist;i++)
{
ISpectrum * spec = localWorkspace->getSpectrum(i);
const std::set<detid_t> & dets = spec->getDetectorIDs();
if (dets.empty()) // Nothing
{
spec->dataY()[0]=0.0;
continue;
}
// Find the first detector ID in the list
calmap::const_iterator it=calibration.find(*dets.begin());
if (it==calibration.end()) //Could not find the detector
{
spec->dataY()[0]=0.0;
continue;
}
if (showunselected)
{
if (((*it).second).second==0)
spec->dataY()[0]=0.0;
else
spec->dataY()[0]=static_cast<double>(((*it).second).first);
}
else
spec->dataY()[0]=static_cast<double>(((*it).second).first);
if (!success) success=true; //At least one detector is found in the cal file
}
progress(1);
calibration.clear();
if (!success) //Do some cleanup
{
localWorkspace.reset();
throw std::runtime_error("Fail to found a detector in "+groupfile+" existing in instrument "+inst->getName());
}
setProperty("OutputWorkspace",localWorkspace);
return;
}
