/// Run ConvertUnits as a sub-algorithm to convert to dSpacing
MatrixWorkspace_sptr DiffractionFocussing::convertUnitsToDSpacing(const API::MatrixWorkspace_sptr& workspace)
{
const std::string CONVERSION_UNIT = "dSpacing";
Unit_const_sptr xUnit = workspace->getAxis(0)->unit();
g_log.information() << "Converting units from "<< xUnit->label() << " to " << CONVERSION_UNIT<<".\n";
API::IAlgorithm_sptr childAlg = createSubAlgorithm("ConvertUnits", 0.34, 0.66);
childAlg->setProperty("InputWorkspace", workspace);
childAlg->setPropertyValue("Target",CONVERSION_UNIT);
childAlg->executeAsSubAlg();
return childAlg->getProperty("OutputWorkspace");
}
/// Run Rebin as a sub-algorithm to harmonise the bin boundaries
void DiffractionFocussing::RebinWorkspace(API::MatrixWorkspace_sptr& workspace)
{
double min=0;
double max=0;
double step=0;
calculateRebinParams(workspace,min,max,step);
std::vector<double> paramArray;
paramArray.push_back(min);
paramArray.push_back(-step);
paramArray.push_back(max);
g_log.information() << "Rebinning from "<< min << " to " << max <<
" in "<< step <<" logaritmic steps.\n";
API::IAlgorithm_sptr childAlg = createSubAlgorithm("Rebin");
childAlg->setProperty<MatrixWorkspace_sptr>("InputWorkspace", workspace);
childAlg->setProperty<std::vector<double> >("Params",paramArray);
childAlg->executeAsSubAlg();
workspace = childAlg->getProperty("OutputWorkspace");
}
/** 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;
}