size_t MaskPeaksWorkspace::getWkspIndex(const detid2index_map &pixel_to_wi,
Geometry::IComponent_const_sptr comp,
const int x, const int y) {
Geometry::RectangularDetector_const_sptr det =
boost::dynamic_pointer_cast<const Geometry::RectangularDetector>(comp);
if (det) {
if (x >= det->xpixels() || x < 0 || y >= det->ypixels() || y < 0)
return EMPTY_INT();
if ((x >= det->xpixels()) ||
(x < 0) // this check is unnecessary as callers are doing it too
|| (y >= det->ypixels()) ||
(y < 0)) // but just to make debugging easier
{
std::stringstream msg;
msg << "Failed to find workspace index for x=" << x << " y=" << y
<< "(max x=" << det->xpixels() << ", max y=" << det->ypixels() << ")";
throw std::runtime_error(msg.str());
}
int pixelID = det->getAtXY(x, y)->getID();
// Find the corresponding workspace index, if any
auto wiEntry = pixel_to_wi.find(pixelID);
if (wiEntry == pixel_to_wi.end()) {
std::stringstream msg;
msg << "Failed to find workspace index for x=" << x << " y=" << y;
throw std::runtime_error(msg.str());
}
return wiEntry->second;
} else {
std::vector<Geometry::IComponent_const_sptr> children;
boost::shared_ptr<const Geometry::ICompAssembly> asmb =
boost::dynamic_pointer_cast<const Geometry::ICompAssembly>(comp);
asmb->getChildren(children, false);
boost::shared_ptr<const Geometry::ICompAssembly> asmb2 =
boost::dynamic_pointer_cast<const Geometry::ICompAssembly>(children[0]);
std::vector<Geometry::IComponent_const_sptr> grandchildren;
asmb2->getChildren(grandchildren, false);
int NROWS = static_cast<int>(grandchildren.size());
int NCOLS = static_cast<int>(children.size());
// Wish pixels and tubes start at 1 not 0
if (x - 1 >= NCOLS || x - 1 < 0 || y - 1 >= NROWS || y - 1 < 0)
return EMPTY_INT();
std::string bankName = comp->getName();
detid2index_map::const_iterator it =
pixel_to_wi.find(findPixelID(bankName, x, y));
if (it == pixel_to_wi.end())
return EMPTY_INT();
return (it->second);
}
}
/* Set workspace->group ID map by detectors (range)
*
*/
void LoadDetectorsGroupingFile::setByDetectors() {
// 0. Check
if (!m_instrument && m_groupDetectorsMap.size() > 0) {
std::map<int, std::vector<detid_t>>::iterator mapiter;
bool norecord = true;
for (mapiter = m_groupDetectorsMap.begin();
mapiter != m_groupDetectorsMap.end(); ++mapiter)
if (mapiter->second.size() > 0) {
norecord = false;
g_log.error() << "Instrument is not specified in XML file. "
<< "But tag 'detid' is used in XML file for Group "
<< mapiter->first << ". It is not allowed. " << std::endl;
break;
}
if (!norecord)
throw std::invalid_argument(
"XML definition involving detectors causes error");
}
// 1. Prepare
const detid2index_map indexmap =
m_groupWS->getDetectorIDToWorkspaceIndexMap(true);
// 2. Set GroupingWorkspace
for (auto &detectorMap : m_groupDetectorsMap) {
g_log.debug() << "Group ID = " << detectorMap.first << std::endl;
for (auto detid : detectorMap.second) {
auto itx = indexmap.find(detid);
if (itx != indexmap.end()) {
size_t wsindex = itx->second;
m_groupWS->dataY(wsindex)[0] = detectorMap.first;
} else {
g_log.error() << "Pixel w/ ID = " << detid << " Cannot Be Located"
<< std::endl;
}
} // ENDFOR detid (in range)
} // ENDFOR each group ID
return;
}
/** Mask detectors or Unmask detectors
* @param indexmap: spectraId to spectraNum map used
* in masking
* @param tomask: true to mask, false to unmask
* @param singledetids: list of individual det ids to mask
*/
void LoadMask::processMaskOnDetectors(
const detid2index_map &indexmap, bool tomask,
const std::vector<detid_t> &singledetids) {
// 1. Get index map
// 2. Mask
g_log.debug() << "Mask = " << tomask
<< " Final Single IDs Size = " << singledetids.size() << '\n';
for (auto detid : singledetids) {
detid2index_map::const_iterator it;
it = indexmap.find(detid);
if (it != indexmap.end()) {
size_t index = it->second;
m_maskWS->mutableY(index)[0] = (tomask) ? 1 : 0;
} else {
g_log.warning() << "Pixel w/ ID = " << detid << " Cannot Be Located\n";
}
}
}
/** Calculate (all) detectors' offsets
*/
void GetDetOffsetsMultiPeaks::calculateDetectorsOffsets() {
int nspec = static_cast<int>(m_inputWS->getNumberHistograms());
// To get the workspace index from the detector ID
const detid2index_map pixel_to_wi =
m_maskWS->getDetectorIDToWorkspaceIndexMap(true);
// Fit all the spectra with a gaussian
Progress prog(this, 0, 1.0, nspec);
// cppcheck-suppress syntaxError
PRAGMA_OMP(parallel for schedule(dynamic, 1) )
for (int wi = 0; wi < nspec; ++wi) {
PARALLEL_START_INTERUPT_REGION
std::vector<double> fittedpeakpositions, tofitpeakpositions;
FitPeakOffsetResult offsetresult =
calculatePeakOffset(wi, fittedpeakpositions, tofitpeakpositions);
// Get the list of detectors in this pixel
const std::set<detid_t> &dets =
m_inputWS->getSpectrum(wi)->getDetectorIDs();
// Most of the exec time is in FitSpectra, so this critical block should
// not be a problem.
PARALLEL_CRITICAL(GetDetOffsetsMultiPeaks_setValue) {
// Use the same offset for all detectors from this pixel (in case of
// summing pixels)
std::set<detid_t>::iterator it;
for (it = dets.begin(); it != dets.end(); ++it) {
// Set value to output peak offset workspace
m_outputW->setValue(*it, offsetresult.offset, offsetresult.fitSum);
// Set value to output peak number workspace
m_outputNP->setValue(*it, offsetresult.peakPosFittedSize,
offsetresult.chisqSum);
// Set value to mask workspace
const auto mapEntry = pixel_to_wi.find(*it);
if (mapEntry == pixel_to_wi.end())
continue;
const size_t workspaceIndex = mapEntry->second;
if (offsetresult.mask > 0.9) {
// Being masked
m_maskWS->maskWorkspaceIndex(workspaceIndex);
m_maskWS->dataY(workspaceIndex)[0] = offsetresult.mask;
} else {
// Using the detector
m_maskWS->dataY(workspaceIndex)[0] = offsetresult.mask;
// check the average value of delta(d)/d. if it is far off the
// theorical value, output
// FIXME - This warning should not appear by filtering out peaks
// that are too wide or narrow.
// TODO - Delete the if statement below if it is never triggered.
if (m_hasInputResolution) {
double pixelresolution = m_inputResolutionWS->readY(wi)[0];
if (offsetresult.resolution > 10 * pixelresolution ||
offsetresult.resolution < 0.1 * pixelresolution)
g_log.warning() << "Spectrum " << wi
<< " delta(d)/d = " << offsetresult.resolution
<< "\n";
}
}
} // ENDFOR (detectors)
// Report offset fitting result/status
addInfoToReportWS(wi, offsetresult, tofitpeakpositions,
fittedpeakpositions);
} // End of critical region
prog.report();
PARALLEL_END_INTERUPT_REGION
}
PARALLEL_CHECK_INTERUPT_REGION
return;
}
/** Load a single bank into the workspace
*
* @param nexusfilename :: file to open
* @param entry_name :: NXentry name
* @param bankName :: NXdata bank name
* @param WS :: workspace to modify
* @param id_to_wi :: det ID to workspace index mapping
*/
void LoadTOFRawNexus::loadBank(const std::string &nexusfilename,
const std::string &entry_name,
const std::string &bankName,
API::MatrixWorkspace_sptr WS,
const detid2index_map &id_to_wi) {
g_log.debug() << "Loading bank " << bankName << std::endl;
// To avoid segfaults on RHEL5/6 and Fedora
m_fileMutex.lock();
// Navigate to the point in the file
auto file = new ::NeXus::File(nexusfilename);
file->openGroup(entry_name, "NXentry");
file->openGroup("instrument", "NXinstrument");
file->openGroup(bankName, "NXdetector");
size_t m_numPixels = 0;
std::vector<uint32_t> pixel_id;
if (!m_assumeOldFile) {
// Load the pixel IDs
file->readData("pixel_id", pixel_id);
m_numPixels = pixel_id.size();
if (m_numPixels == 0) {
file->close();
m_fileMutex.unlock();
g_log.warning() << "Invalid pixel_id data in " << bankName << std::endl;
return;
}
} else {
// Load the x and y pixel offsets
std::vector<float> xoffsets;
std::vector<float> yoffsets;
file->readData("x_pixel_offset", xoffsets);
file->readData("y_pixel_offset", yoffsets);
m_numPixels = xoffsets.size() * yoffsets.size();
if (0 == m_numPixels) {
file->close();
m_fileMutex.unlock();
g_log.warning() << "Invalid (x,y) offsets in " << bankName << std::endl;
return;
}
size_t bankNum = 0;
if (bankName.size() > 4) {
if (bankName.substr(0, 4) == "bank") {
bankNum = boost::lexical_cast<size_t>(bankName.substr(4));
bankNum--;
} else {
file->close();
m_fileMutex.unlock();
g_log.warning() << "Invalid bank number for " << bankName << std::endl;
return;
}
}
// All good, so construct the pixel ID listing
size_t numX = xoffsets.size();
size_t numY = yoffsets.size();
for (size_t i = 0; i < numX; i++) {
for (size_t j = 0; j < numY; j++) {
pixel_id.push_back(
static_cast<uint32_t>(j + numY * (i + numX * bankNum)));
}
}
}
size_t iPart = 0;
if (m_spec_max != Mantid::EMPTY_INT()) {
uint32_t ifirst = pixel_id[0];
range_check out_range(m_spec_min, m_spec_max, id_to_wi);
auto newEnd = std::remove_if(pixel_id.begin(), pixel_id.end(), out_range);
pixel_id.erase(newEnd, pixel_id.end());
// check if beginning or end of array was erased
if (ifirst != pixel_id[0])
iPart = m_numPixels - pixel_id.size();
m_numPixels = pixel_id.size();
if (m_numPixels == 0) {
file->close();
m_fileMutex.unlock();
g_log.warning() << "No pixels from " << bankName << std::endl;
return;
};
}
// Load the TOF vector
std::vector<float> tof;
file->readData(m_axisField, tof);
size_t m_numBins = tof.size() - 1;
if (tof.size() <= 1) {
file->close();
m_fileMutex.unlock();
g_log.warning() << "Invalid " << m_axisField << " data in " << bankName
<< std::endl;
return;
}
// Make a shared pointer
MantidVecPtr Xptr;
MantidVec &X = Xptr.access();
X.resize(tof.size(), 0);
X.assign(tof.begin(), tof.end());
// Load the data. Coerce ints into double.
std::string errorsField = "";
std::vector<double> data;
file->openData(m_dataField);
file->getDataCoerce(data);
if (file->hasAttr("errors"))
file->getAttr("errors", errorsField);
file->closeData();
// Load the errors
bool hasErrors = !errorsField.empty();
std::vector<double> errors;
if (hasErrors) {
try {
file->openData(errorsField);
file->getDataCoerce(errors);
file->closeData();
} catch (...) {
g_log.information() << "Error loading the errors field, '" << errorsField
<< "' for bank " << bankName
<< ". Will use sqrt(counts). " << std::endl;
hasErrors = false;
}
}
/*if (data.size() != m_numBins * m_numPixels)
{ file->close(); m_fileMutex.unlock(); g_log.warning() << "Invalid size of '"
<< m_dataField << "' data in " << bankName << std::endl; return; }
if (hasErrors && (errors.size() != m_numBins * m_numPixels))
{ file->close(); m_fileMutex.unlock(); g_log.warning() << "Invalid size of '"
<< errorsField << "' errors in " << bankName << std::endl; return; }
*/
// Have all the data I need
m_fileMutex.unlock();
file->close();
for (size_t i = iPart; i < iPart + m_numPixels; i++) {
// Find the workspace index for this detector
detid_t pixelID = pixel_id[i - iPart];
size_t wi = id_to_wi.find(pixelID)->second;
// Set the basic info of that spectrum
ISpectrum *spec = WS->getSpectrum(wi);
spec->setSpectrumNo(specid_t(wi + 1));
spec->setDetectorID(pixel_id[i - iPart]);
// Set the shared X pointer
spec->setX(X);
// Extract the Y
MantidVec &Y = spec->dataY();
Y.assign(data.begin() + i * m_numBins, data.begin() + (i + 1) * m_numBins);
MantidVec &E = spec->dataE();
if (hasErrors) {
// Copy the errors from the loaded document
E.assign(errors.begin() + i * m_numBins,
errors.begin() + (i + 1) * m_numBins);
} else {
// Now take the sqrt(Y) to give E
E = Y;
std::transform(E.begin(), E.end(), E.begin(), (double (*)(double))sqrt);
}
}
// Done!
}
/*
* Convert Componenet -> Detector IDs -> Workspace Indices -> set group ID
*/
void LoadDetectorsGroupingFile::setByComponents() {
// 0. Check
if (!m_instrument) {
std::map<int, std::vector<std::string>>::iterator mapiter;
bool norecord = true;
for (mapiter = m_groupComponentsMap.begin();
mapiter != m_groupComponentsMap.end(); ++mapiter) {
if (mapiter->second.size() > 0) {
g_log.error() << "Instrument is not specified in XML file. "
<< "But tag 'component' is used in XML file for Group "
<< mapiter->first << " It is not allowed" << std::endl;
norecord = false;
break;
}
}
if (!norecord)
throw std::invalid_argument(
"XML definition involving component causes error");
}
// 1. Prepare
const detid2index_map indexmap =
m_groupWS->getDetectorIDToWorkspaceIndexMap(true);
// 2. Set
for (auto &componentMap : m_groupComponentsMap) {
g_log.debug() << "Group ID = " << componentMap.first << " With "
<< componentMap.second.size() << " Components" << std::endl;
for (auto &name : componentMap.second) {
// a) get component
Geometry::IComponent_const_sptr component =
m_instrument->getComponentByName(name);
// b) component -> component assembly --> children (more than detectors)
boost::shared_ptr<const Geometry::ICompAssembly> asmb =
boost::dynamic_pointer_cast<const Geometry::ICompAssembly>(component);
std::vector<Geometry::IComponent_const_sptr> children;
asmb->getChildren(children, true);
g_log.debug() << "Component Name = " << name
<< " Component ID = " << component->getComponentID()
<< "Number of Children = " << children.size() << std::endl;
for (auto child : children) {
// c) convert component to detector
Geometry::IDetector_const_sptr det =
boost::dynamic_pointer_cast<const Geometry::IDetector>(child);
if (det) {
// Component is DETECTOR:
int32_t detid = det->getID();
auto itx = indexmap.find(detid);
if (itx != indexmap.end()) {
size_t wsindex = itx->second;
m_groupWS->dataY(wsindex)[0] = componentMap.first;
} else {
g_log.error() << "Pixel w/ ID = " << detid << " Cannot Be Located"
<< std::endl;
}
} // ENDIF Detector
} // ENDFOR (children of component)
} // ENDFOR (component)
} // ENDFOR GroupID
return;
}
/**
* Read Event Data
* @param eventEntries map of the file entries that have events
* @param nxFile Reads data from inside first top entry
* @return Names of workspaces to include in the output group
*/
std::vector<std::string> LoadMcStas::readEventData(
const std::map<std::string, std::string> &eventEntries,
::NeXus::File &nxFile) {
// vector to store output workspaces
std::vector<std::string> scatteringWSNames;
std::string filename = getPropertyValue("Filename");
auto entries = nxFile.getEntries();
const bool errorBarsSetTo1 = getProperty("ErrorBarsSetTo1");
// will assume that each top level entry contain one mcstas
// generated IDF and any event data entries within this top level
// entry are data collected for that instrument
// This code for loading the instrument is for now adjusted code from
// ExperimentalInfo.
// Close data folder and go back to top level. Then read and close the
// Instrument folder.
nxFile.closeGroup();
Geometry::Instrument_sptr instrument;
// Initialize progress reporting
int reports = 2;
const double progressFractionInitial = 0.1;
Progress progInitial(this, 0.0, progressFractionInitial, reports);
std::string instrumentXML;
progInitial.report("Loading instrument");
try {
nxFile.openGroup("instrument", "NXinstrument");
nxFile.openGroup("instrument_xml", "NXnote");
nxFile.readData("data", instrumentXML);
nxFile.closeGroup();
nxFile.closeGroup();
} catch (...) {
g_log.warning()
<< "\nCould not find the instrument description in the Nexus file:"
<< filename << " Ignore eventdata from the Nexus file\n";
return scatteringWSNames;
;
}
try {
std::string instrumentName = "McStas";
Geometry::InstrumentDefinitionParser parser(filename, instrumentName,
instrumentXML);
std::string instrumentNameMangled = parser.getMangledName();
// Check whether the instrument is already in the InstrumentDataService
if (InstrumentDataService::Instance().doesExist(instrumentNameMangled)) {
// If it does, just use the one from the one stored there
instrument =
InstrumentDataService::Instance().retrieve(instrumentNameMangled);
} else {
// Really create the instrument
instrument = parser.parseXML(nullptr);
// Add to data service for later retrieval
InstrumentDataService::Instance().add(instrumentNameMangled, instrument);
}
} catch (Exception::InstrumentDefinitionError &e) {
g_log.warning()
<< "When trying to read the instrument description in the Nexus file: "
<< filename << " the following error is reported: " << e.what()
<< " Ignore eventdata from the Nexus file\n";
return scatteringWSNames;
;
} catch (...) {
g_log.warning()
<< "Could not parse instrument description in the Nexus file: "
<< filename << " Ignore eventdata from the Nexus file\n";
return scatteringWSNames;
;
}
// Finished reading Instrument. Then open new data folder again
nxFile.openGroup("data", "NXdetector");
// create and prepare an event workspace ready to receive the mcstas events
progInitial.report("Set up EventWorkspace");
EventWorkspace_sptr eventWS(new EventWorkspace());
// initialize, where create up front number of eventlists = number of
// detectors
eventWS->initialize(instrument->getNumberDetectors(), 1, 1);
// Set the units
eventWS->getAxis(0)->unit() = UnitFactory::Instance().create("TOF");
eventWS->setYUnit("Counts");
// set the instrument
eventWS->setInstrument(instrument);
// assign detector ID to eventlists
std::vector<detid_t> detIDs = instrument->getDetectorIDs();
for (size_t i = 0; i < instrument->getNumberDetectors(); i++) {
eventWS->getSpectrum(i).addDetectorID(detIDs[i]);
// spectrum number are treated as equal to detector IDs for McStas data
eventWS->getSpectrum(i).setSpectrumNo(detIDs[i]);
}
// the one is here for the moment for backward compatibility
eventWS->rebuildSpectraMapping(true);
bool isAnyNeutrons = false;
// to store shortest and longest recorded TOF
double shortestTOF(0.0);
double longestTOF(0.0);
// create vector container all the event output workspaces needed
const size_t numEventEntries = eventEntries.size();
std::string nameOfGroupWS = getProperty("OutputWorkspace");
const auto eventDataTotalName = "EventData_" + nameOfGroupWS;
std::vector<std::pair<EventWorkspace_sptr, std::string>> allEventWS = {
{eventWS, eventDataTotalName}};
// if numEventEntries > 1 also create separate event workspaces
const bool onlySummedEventWorkspace =
getProperty("OutputOnlySummedEventWorkspace");
if (!onlySummedEventWorkspace && numEventEntries > 1) {
for (const auto &eventEntry : eventEntries) {
const std::string &dataName = eventEntry.first;
// create container to hold partial event data
// plus the name users will see for it
const auto ws_name = dataName + "_" + nameOfGroupWS;
allEventWS.emplace_back(eventWS->clone(), ws_name);
}
}
Progress progEntries(this, progressFractionInitial, 1.0, numEventEntries * 2);
// Refer to entry in allEventWS. The first non-summed workspace index is 1
auto eventWSIndex = 1u;
// Loop over McStas event data components
for (const auto &eventEntry : eventEntries) {
const std::string &dataName = eventEntry.first;
const std::string &dataType = eventEntry.second;
// open second level entry
nxFile.openGroup(dataName, dataType);
std::vector<double> data;
nxFile.openData("events");
progEntries.report("read event data from nexus");
// Need to take into account that the nexus readData method reads a
// multi-column data entry
// into a vector
// The number of data column for each neutron is here hardcoded to (p, x,
// y, n, id, t)
// Thus we have
// column 0 : p neutron wight
// column 1 : x x coordinate
// column 2 : y y coordinate
// column 3 : n accumulated number of neutrons
// column 4 : id pixel id
// column 5 : t time
// get info about event data
::NeXus::Info id_info = nxFile.getInfo();
if (id_info.dims.size() != 2) {
g_log.error() << "Event data in McStas nexus file not loaded. Expected "
"event data block to be two dimensional\n";
return scatteringWSNames;
;
}
int64_t nNeutrons = id_info.dims[0];
int64_t numberOfDataColumn = id_info.dims[1];
if (nNeutrons && numberOfDataColumn != 6) {
g_log.error() << "Event data in McStas nexus file expecting 6 columns\n";
return scatteringWSNames;
;
}
if (!isAnyNeutrons && nNeutrons > 0)
isAnyNeutrons = true;
std::vector<int64_t> start(2);
std::vector<int64_t> step(2);
// read the event data in blocks. 1 million event is 1000000*6*8 doubles
// about 50Mb
int64_t nNeutronsInBlock = 1000000;
int64_t nOfFullBlocks = nNeutrons / nNeutronsInBlock;
int64_t nRemainingNeutrons = nNeutrons - nOfFullBlocks * nNeutronsInBlock;
// sum over number of blocks + 1 to cover the remainder
for (int64_t iBlock = 0; iBlock < nOfFullBlocks + 1; iBlock++) {
if (iBlock == nOfFullBlocks) {
// read remaining neutrons
start[0] = nOfFullBlocks * nNeutronsInBlock;
start[1] = 0;
step[0] = nRemainingNeutrons;
step[1] = numberOfDataColumn;
} else {
// read neutrons in a full block
start[0] = iBlock * nNeutronsInBlock;
start[1] = 0;
step[0] = nNeutronsInBlock;
step[1] = numberOfDataColumn;
}
const int64_t nNeutronsForthisBlock =
step[0]; // number of neutrons read for this block
data.resize(nNeutronsForthisBlock * numberOfDataColumn);
// Check that the type is what it is supposed to be
if (id_info.type == ::NeXus::FLOAT64) {
nxFile.getSlab(&data[0], start, step);
} else {
g_log.warning()
<< "Entry event field is not FLOAT64! It will be skipped.\n";
continue;
}
// populate workspace with McStas events
const detid2index_map detIDtoWSindex_map =
allEventWS[0].first->getDetectorIDToWorkspaceIndexMap(true);
progEntries.report("read event data into workspace");
for (int64_t in = 0; in < nNeutronsForthisBlock; in++) {
const int detectorID =
static_cast<int>(data[4 + numberOfDataColumn * in]);
const double detector_time = data[5 + numberOfDataColumn * in] *
1.0e6; // convert to microseconds
if (in == 0 && iBlock == 0) {
shortestTOF = detector_time;
longestTOF = detector_time;
} else {
if (detector_time < shortestTOF)
shortestTOF = detector_time;
if (detector_time > longestTOF)
longestTOF = detector_time;
}
const size_t workspaceIndex =
detIDtoWSindex_map.find(detectorID)->second;
int64_t pulse_time = 0;
auto weightedEvent = WeightedEvent();
if (errorBarsSetTo1) {
weightedEvent = WeightedEvent(detector_time, pulse_time,
data[numberOfDataColumn * in], 1.0);
} else {
weightedEvent = WeightedEvent(
detector_time, pulse_time, data[numberOfDataColumn * in],
data[numberOfDataColumn * in] * data[numberOfDataColumn * in]);
}
allEventWS[0].first->getSpectrum(workspaceIndex) += weightedEvent;
if (!onlySummedEventWorkspace && numEventEntries > 1) {
allEventWS[eventWSIndex].first->getSpectrum(workspaceIndex) +=
weightedEvent;
}
}
eventWSIndex++;
} // end reading over number of blocks of an event dataset
nxFile.closeData();
nxFile.closeGroup();
} // end reading over number of event datasets
// Create a default TOF-vector for histogramming, for now just 2 bins
// 2 bins is the standard. However for McStas simulation data it may make
// sense to
// increase this number for better initial visual effect
auto axis = HistogramData::BinEdges{shortestTOF - 1, longestTOF + 1};
// ensure that specified name is given to workspace (eventWS) when added to
// outputGroup
for (auto eventWS : allEventWS) {
const auto ws = eventWS.first;
ws->setAllX(axis);
AnalysisDataService::Instance().addOrReplace(eventWS.second, ws);
scatteringWSNames.emplace_back(eventWS.second);
}
return scatteringWSNames;
}
/**
* Computed the normalization for the input workspace. Results are stored in
* m_normWS
* @param otherValues
* @param affineTrans
*/
void MDNormSCD::calculateNormalization(
const std::vector<coord_t> &otherValues,
const Kernel::Matrix<coord_t> &affineTrans) {
API::MatrixWorkspace_const_sptr integrFlux = getProperty("FluxWorkspace");
integrFlux->getXMinMax(m_kiMin, m_kiMax);
API::MatrixWorkspace_const_sptr solidAngleWS =
getProperty("SolidAngleWorkspace");
const auto &exptInfoZero = *(m_inputWS->getExperimentInfo(0));
typedef Kernel::PropertyWithValue<std::vector<double>> VectorDoubleProperty;
auto *rubwLog =
dynamic_cast<VectorDoubleProperty *>(exptInfoZero.getLog("RUBW_MATRIX"));
if (!rubwLog) {
throw std::runtime_error(
"Wokspace does not contain a log entry for the RUBW matrix."
"Cannot continue.");
} else {
Kernel::DblMatrix rubwValue(
(*rubwLog)()); // includes the 2*pi factor but not goniometer for now :)
m_rubw = exptInfoZero.run().getGoniometerMatrix() * rubwValue;
m_rubw.Invert();
}
const double protonCharge = exptInfoZero.run().getProtonCharge();
auto instrument = exptInfoZero.getInstrument();
std::vector<detid_t> detIDs = instrument->getDetectorIDs(true);
// Prune out those that are part of a group and simply leave the head of the
// group
detIDs = removeGroupedIDs(exptInfoZero, detIDs);
// Mappings
const int64_t ndets = static_cast<int64_t>(detIDs.size());
const detid2index_map fluxDetToIdx =
integrFlux->getDetectorIDToWorkspaceIndexMap();
const detid2index_map solidAngDetToIdx =
solidAngleWS->getDetectorIDToWorkspaceIndexMap();
auto prog = make_unique<API::Progress>(this, 0.3, 1.0, ndets);
PARALLEL_FOR1(integrFlux)
for (int64_t i = 0; i < ndets; i++) {
PARALLEL_START_INTERUPT_REGION
const auto detID = detIDs[i];
double theta(0.0), phi(0.0);
bool skip(false);
try {
auto spectrum = getThetaPhi(detID, exptInfoZero, theta, phi);
if (spectrum->isMonitor() || spectrum->isMasked())
continue;
} catch (
std::exception &) // detector might not exist or has no been included
// in grouping
{
skip = true; // Intel compiler has a problem with continue inside a catch
// inside openmp...
}
if (skip)
continue;
// Intersections
auto intersections = calculateIntersections(theta, phi);
if (intersections.empty())
continue;
// get the flux spetrum number
size_t wsIdx = fluxDetToIdx.find(detID)->second;
// Get solid angle for this contribution
double solid =
solidAngleWS->readY(solidAngDetToIdx.find(detID)->second)[0] *
protonCharge;
// -- calculate integrals for the intersection --
// momentum values at intersections
auto intersectionsBegin = intersections.begin();
std::vector<double> xValues(intersections.size()),
yValues(intersections.size());
{
// copy momenta to xValues
auto x = xValues.begin();
for (auto it = intersectionsBegin; it != intersections.end(); ++it, ++x) {
*x = (*it)[3];
}
}
// calculate integrals at momenta from xValues by interpolating between
// points in spectrum sp
// of workspace integrFlux. The result is stored in yValues
calcIntegralsForIntersections(xValues, *integrFlux, wsIdx, yValues);
// Compute final position in HKL
const size_t vmdDims = intersections.front().size();
// pre-allocate for efficiency and copy non-hkl dim values into place
std::vector<coord_t> pos(vmdDims + otherValues.size());
std::copy(otherValues.begin(), otherValues.end(),
pos.begin() + vmdDims - 1);
pos.push_back(1.);
for (auto it = intersectionsBegin + 1; it != intersections.end(); ++it) {
const auto &curIntSec = *it;
const auto &prevIntSec = *(it - 1);
// the full vector isn't used so compute only what is necessary
double delta = curIntSec[3] - prevIntSec[3];
if (delta < 1e-07)
continue; // Assume zero contribution if difference is small
// Average between two intersections for final position
std::transform(curIntSec.getBareArray(),
curIntSec.getBareArray() + vmdDims - 1,
prevIntSec.getBareArray(), pos.begin(),
VectorHelper::SimpleAverage<coord_t>());
std::vector<coord_t> posNew = affineTrans * pos;
size_t linIndex = m_normWS->getLinearIndexAtCoord(posNew.data());
if (linIndex == size_t(-1))
continue;
// index of the current intersection
size_t k = static_cast<size_t>(std::distance(intersectionsBegin, it));
// signal = integral between two consecutive intersections
double signal = (yValues[k] - yValues[k - 1]) * solid;
PARALLEL_CRITICAL(updateMD) {
signal += m_normWS->getSignalAt(linIndex);
m_normWS->setSignalAt(linIndex, signal);
}
}
prog->report();
PARALLEL_END_INTERUPT_REGION
}
PARALLEL_CHECK_INTERUPT_REGION
}
/**
* Return the confidence with with this algorithm can load the file
* @param eventEntries map of the file entries that have events
* @param outputGroup pointer to the workspace group
* @param nxFile Reads data from inside first first top entry
*/
void LoadMcStas::readEventData(
const std::map<std::string, std::string> &eventEntries,
WorkspaceGroup_sptr &outputGroup, ::NeXus::File &nxFile) {
std::string filename = getPropertyValue("Filename");
auto entries = nxFile.getEntries();
// will assume that each top level entry contain one mcstas
// generated IDF and any event data entries within this top level
// entry are data collected for that instrument
// This code for loading the instrument is for now adjusted code from
// ExperimentalInfo.
// Close data folder and go back to top level. Then read and close the
// Instrument folder.
nxFile.closeGroup();
Geometry::Instrument_sptr instrument;
// Initialize progress reporting
int reports = 2;
const double progressFractionInitial = 0.1;
Progress progInitial(this, 0.0, progressFractionInitial, reports);
try {
nxFile.openGroup("instrument", "NXinstrument");
std::string instrumentXML;
nxFile.openGroup("instrument_xml", "NXnote");
nxFile.readData("data", instrumentXML);
nxFile.closeGroup();
nxFile.closeGroup();
progInitial.report("Loading instrument");
Geometry::InstrumentDefinitionParser parser;
std::string instrumentName = "McStas";
parser.initialize(filename, instrumentName, instrumentXML);
std::string instrumentNameMangled = parser.getMangledName();
// Check whether the instrument is already in the InstrumentDataService
if (InstrumentDataService::Instance().doesExist(instrumentNameMangled)) {
// If it does, just use the one from the one stored there
instrument =
InstrumentDataService::Instance().retrieve(instrumentNameMangled);
} else {
// Really create the instrument
instrument = parser.parseXML(NULL);
// Add to data service for later retrieval
InstrumentDataService::Instance().add(instrumentNameMangled, instrument);
}
} catch (...) {
// Loader should not stop if there is no IDF.xml
g_log.warning()
<< "\nCould not find the instrument description in the Nexus file:"
<< filename << " Ignore evntdata from data file" << std::endl;
return;
}
// Finished reading Instrument. Then open new data folder again
nxFile.openGroup("data", "NXdetector");
// create and prepare an event workspace ready to receive the mcstas events
progInitial.report("Set up EventWorkspace");
EventWorkspace_sptr eventWS(new EventWorkspace());
// initialize, where create up front number of eventlists = number of
// detectors
eventWS->initialize(instrument->getNumberDetectors(), 1, 1);
// Set the units
eventWS->getAxis(0)->unit() = UnitFactory::Instance().create("TOF");
eventWS->setYUnit("Counts");
// set the instrument
eventWS->setInstrument(instrument);
// assign detector ID to eventlists
std::vector<detid_t> detIDs = instrument->getDetectorIDs();
for (size_t i = 0; i < instrument->getNumberDetectors(); i++) {
eventWS->getEventList(i).addDetectorID(detIDs[i]);
// spectrum number are treated as equal to detector IDs for McStas data
eventWS->getEventList(i).setSpectrumNo(detIDs[i]);
}
// the one is here for the moment for backward compatibility
eventWS->rebuildSpectraMapping(true);
bool isAnyNeutrons = false;
// to store shortest and longest recorded TOF
double shortestTOF(0.0);
double longestTOF(0.0);
const size_t numEventEntries = eventEntries.size();
Progress progEntries(this, progressFractionInitial, 1.0, numEventEntries * 2);
for (auto eit = eventEntries.begin(); eit != eventEntries.end(); ++eit) {
std::string dataName = eit->first;
std::string dataType = eit->second;
// open second level entry
nxFile.openGroup(dataName, dataType);
std::vector<double> data;
nxFile.openData("events");
progEntries.report("read event data from nexus");
// Need to take into account that the nexus readData method reads a
// multi-column data entry
// into a vector
// The number of data column for each neutron is here hardcoded to (p, x,
// y, n, id, t)
// Thus we have
// column 0 : p neutron wight
// column 1 : x x coordinate
// column 2 : y y coordinate
// column 3 : n accumulated number of neutrons
// column 4 : id pixel id
// column 5 : t time
// get info about event data
::NeXus::Info id_info = nxFile.getInfo();
if (id_info.dims.size() != 2) {
g_log.error() << "Event data in McStas nexus file not loaded. Expected "
"event data block to be two dimensional" << std::endl;
return;
}
int64_t nNeutrons = id_info.dims[0];
int64_t numberOfDataColumn = id_info.dims[1];
if (nNeutrons && numberOfDataColumn != 6) {
g_log.error() << "Event data in McStas nexus file expecting 6 columns"
<< std::endl;
return;
}
if (isAnyNeutrons == false && nNeutrons > 0)
isAnyNeutrons = true;
std::vector<int64_t> start(2);
std::vector<int64_t> step(2);
// read the event data in blocks. 1 million event is 1000000*6*8 doubles
// about 50Mb
int64_t nNeutronsInBlock = 1000000;
int64_t nOfFullBlocks = nNeutrons / nNeutronsInBlock;
int64_t nRemainingNeutrons = nNeutrons - nOfFullBlocks * nNeutronsInBlock;
// sum over number of blocks + 1 to cover the remainder
for (int64_t iBlock = 0; iBlock < nOfFullBlocks + 1; iBlock++) {
if (iBlock == nOfFullBlocks) {
// read remaining neutrons
start[0] = nOfFullBlocks * nNeutronsInBlock;
start[1] = 0;
step[0] = nRemainingNeutrons;
step[1] = numberOfDataColumn;
} else {
// read neutrons in a full block
start[0] = iBlock * nNeutronsInBlock;
start[1] = 0;
step[0] = nNeutronsInBlock;
step[1] = numberOfDataColumn;
}
const int64_t nNeutronsForthisBlock =
step[0]; // number of neutrons read for this block
data.resize(nNeutronsForthisBlock * numberOfDataColumn);
// Check that the type is what it is supposed to be
if (id_info.type == ::NeXus::FLOAT64) {
nxFile.getSlab(&data[0], start, step);
} else {
g_log.warning()
<< "Entry event field is not FLOAT64! It will be skipped.\n";
continue;
}
// populate workspace with McStas events
const detid2index_map detIDtoWSindex_map =
eventWS->getDetectorIDToWorkspaceIndexMap(true);
progEntries.report("read event data into workspace");
for (int64_t in = 0; in < nNeutronsForthisBlock; in++) {
const int detectorID =
static_cast<int>(data[4 + numberOfDataColumn * in]);
const double detector_time = data[5 + numberOfDataColumn * in] *
1.0e6; // convert to microseconds
if (in == 0 && iBlock == 0) {
shortestTOF = detector_time;
longestTOF = detector_time;
} else {
if (detector_time < shortestTOF)
shortestTOF = detector_time;
if (detector_time > longestTOF)
longestTOF = detector_time;
}
const size_t workspaceIndex =
detIDtoWSindex_map.find(detectorID)->second;
int64_t pulse_time = 0;
// eventWS->getEventList(workspaceIndex) +=
// TofEvent(detector_time,pulse_time);
// eventWS->getEventList(workspaceIndex) += TofEvent(detector_time);
eventWS->getEventList(workspaceIndex) += WeightedEvent(
detector_time, pulse_time, data[numberOfDataColumn * in], 1.0);
}
} // end reading over number of blocks of an event dataset
// nxFile.getData(data);
nxFile.closeData();
nxFile.closeGroup();
} // end reading over number of event datasets
// Create a default TOF-vector for histogramming, for now just 2 bins
// 2 bins is the standard. However for McStas simulation data it may make
// sense to
// increase this number for better initial visual effect
Kernel::cow_ptr<MantidVec> axis;
MantidVec &xRef = axis.access();
xRef.resize(2, 0.0);
// if ( nNeutrons > 0)
if (isAnyNeutrons) {
xRef[0] = shortestTOF - 1; // Just to make sure the bins hold it all
xRef[1] = longestTOF + 1;
}
// Set the binning axis
eventWS->setAllX(axis);
// ensure that specified name is given to workspace (eventWS) when added to
// outputGroup
std::string nameOfGroupWS = getProperty("OutputWorkspace");
std::string nameUserSee = std::string("EventData_") + nameOfGroupWS;
std::string extraProperty =
"Outputworkspace_dummy_" +
boost::lexical_cast<std::string>(m_countNumWorkspaceAdded);
declareProperty(new WorkspaceProperty<Workspace>(extraProperty, nameUserSee,
Direction::Output));
setProperty(extraProperty, boost::static_pointer_cast<Workspace>(eventWS));
m_countNumWorkspaceAdded++; // need to increment to ensure extraProperty are
// unique
outputGroup->addWorkspace(eventWS);
}
int PeakIntegration::fitneighbours(int ipeak, std::string det_name, int x0,
int y0, int idet, double qspan,
PeaksWorkspace_sptr &Peaks,
const detid2index_map &pixel_to_wi) {
UNUSED_ARG(ipeak);
UNUSED_ARG(det_name);
UNUSED_ARG(x0);
UNUSED_ARG(y0);
Geometry::IPeak &peak = Peaks->getPeak(ipeak);
// Number of slices
int TOFmax = 0;
IAlgorithm_sptr slice_alg = createChildAlgorithm("IntegratePeakTimeSlices");
slice_alg->setProperty<MatrixWorkspace_sptr>("InputWorkspace", inputW);
std::ostringstream tab_str;
tab_str << "LogTable" << ipeak;
slice_alg->setPropertyValue("OutputWorkspace", tab_str.str());
slice_alg->setProperty<PeaksWorkspace_sptr>("Peaks", Peaks);
slice_alg->setProperty("PeakIndex", ipeak);
slice_alg->setProperty("PeakQspan", qspan);
int nPixels = std::max<int>(0, getProperty("NBadEdgePixels"));
slice_alg->setProperty("NBadEdgePixels", nPixels);
slice_alg->executeAsChildAlg();
Mantid::API::MemoryManager::Instance().releaseFreeMemory();
MantidVec &Xout = outputW->dataX(idet);
MantidVec &Yout = outputW->dataY(idet);
MantidVec &Eout = outputW->dataE(idet);
TableWorkspace_sptr logtable = slice_alg->getProperty("OutputWorkspace");
peak.setIntensity(slice_alg->getProperty("Intensity"));
peak.setSigmaIntensity(slice_alg->getProperty("SigmaIntensity"));
TOFmax = static_cast<int>(logtable->rowCount());
for (int iTOF = 0; iTOF < TOFmax; iTOF++) {
Xout[iTOF] = logtable->getRef<double>(std::string("Time"), iTOF);
if (m_IC) // Ikeda-Carpenter fit
{
Yout[iTOF] = logtable->getRef<double>(std::string("TotIntensity"), iTOF);
Eout[iTOF] =
logtable->getRef<double>(std::string("TotIntensityError"), iTOF);
} else {
Yout[iTOF] = logtable->getRef<double>(std::string("ISAWIntensity"), iTOF);
Eout[iTOF] =
logtable->getRef<double>(std::string("ISAWIntensityError"), iTOF);
}
}
outputW->getSpectrum(idet)->clearDetectorIDs();
// Find the pixel ID at that XY position on the rectangular detector
int pixelID = peak.getDetectorID(); // det->getAtXY(x0,y0)->getID();
// Find the corresponding workspace index, if any
auto wiEntry = pixel_to_wi.find(pixelID);
if (wiEntry != pixel_to_wi.end()) {
size_t wi = wiEntry->second;
// Set detectorIDs
outputW->getSpectrum(idet)
->addDetectorIDs(inputW->getSpectrum(wi)->getDetectorIDs());
}
return TOFmax - 1;
}