/** Do the initial copy of the data from the input to the output workspace for
* histogram workspaces.
* Takes out the bin width if necessary.
* @param inputWS The input workspace
* @param outputWS The output workspace
*/
void ConvertUnitsUsingDetectorTable::fillOutputHist(
const API::MatrixWorkspace_const_sptr inputWS,
const API::MatrixWorkspace_sptr outputWS) {
const int size = static_cast<int>(inputWS->blocksize());
// Loop over the histograms (detector spectra)
Progress prog(this, 0.0, 0.2, m_numberOfSpectra);
int64_t numberOfSpectra_i =
static_cast<int64_t>(m_numberOfSpectra); // cast to make openmp happy
PARALLEL_FOR2(inputWS, outputWS)
for (int64_t i = 0; i < numberOfSpectra_i; ++i) {
PARALLEL_START_INTERUPT_REGION
// Take the bin width dependency out of the Y & E data
if (m_distribution) {
for (int j = 0; j < size; ++j) {
const double width =
std::abs(inputWS->dataX(i)[j + 1] - inputWS->dataX(i)[j]);
outputWS->dataY(i)[j] = inputWS->dataY(i)[j] * width;
outputWS->dataE(i)[j] = inputWS->dataE(i)[j] * width;
}
} else {
// Just copy over
outputWS->dataY(i) = inputWS->readY(i);
outputWS->dataE(i) = inputWS->readE(i);
}
// Copy over the X data
outputWS->setX(i, inputWS->refX(i));
prog.report("Convert to " + m_outputUnit->unitID());
PARALLEL_END_INTERUPT_REGION
}
PARALLEL_CHECK_INTERUPT_REGION
}
/** Execute the algorithm.
*/
void DampSq::exec()
{
// TODO Auto-generated execute stub
// 1. Generate new workspace
API::MatrixWorkspace_const_sptr isqspace = getProperty("InputWorkspace");
API::MatrixWorkspace_sptr osqspace = WorkspaceFactory::Instance().create(isqspace, 1, isqspace->size(), isqspace->size());
int mode = getProperty("Mode");
double qmax = getProperty("QMax");
if (mode < 1 || mode > 4) {
g_log.error("Damp mode can only be 1, 2, 3, or 4");
return;
}
// 2. Get access to all
const MantidVec& iQVec = isqspace->dataX(0);
const MantidVec& iSVec = isqspace->dataY(0);
const MantidVec& iEVec = isqspace->dataE(0);
MantidVec& oQVec = osqspace->dataX(0);
MantidVec& oSVec = osqspace->dataY(0);
MantidVec& oEVec = osqspace->dataE(0);
// 3. Calculation
double dqmax = qmax - iQVec[0];
double damp;
for (unsigned int i = 0; i < iQVec.size(); i ++) {
// a) calculate damp coefficient
switch (mode) {
case 1:
damp = dampcoeff1(iQVec[i], qmax, dqmax);
break;
case 2:
damp = dampcoeff2(iQVec[i], qmax, dqmax);;
break;
case 3:
damp = dampcoeff3(iQVec[i], qmax, dqmax);;
break;
case 4:
damp = dampcoeff4(iQVec[i], qmax, dqmax);;
break;
default:
damp = 0;
break;
}
// b) calculate new S(q)
oQVec[i] = iQVec[i];
oSVec[i] = 1 + damp*(iSVec[i]-1);
oEVec[i] = damp*iEVec[i];
} // i
// 4. Over
setProperty("OutputWorkspace", osqspace);
return;
}
/** Initialization method:
@param bkgWS -- shared pointer to the workspace which contains background
@param sourceWS -- shared pointer to the workspace to remove background from
@param emode -- energy conversion mode used during internal units conversion
(0 -- elastic, 1-direct, 2 indirect, as defined in Units conversion
@param pLog -- pointer to the logger class which would report errors
@param nThreads -- number of threads to be used for background removal
@param inPlace -- if the background removal occurs from the existing workspace
or target workspace has to be cloned.
*/
void BackgroundHelper::initialize(const API::MatrixWorkspace_const_sptr &bkgWS,
const API::MatrixWorkspace_sptr &sourceWS,
int emode, Kernel::Logger *pLog, int nThreads,
bool inPlace) {
m_bgWs = bkgWS;
m_wkWS = sourceWS;
m_Emode = emode;
m_pgLog = pLog;
m_inPlace = inPlace;
std::string bgUnits = bkgWS->getAxis(0)->unit()->unitID();
if (bgUnits != "TOF")
throw std::invalid_argument(" Background Workspace: " + bkgWS->getName() +
" should be in the units of TOF");
if (!(bkgWS->getNumberHistograms() == 1 ||
sourceWS->getNumberHistograms() == bkgWS->getNumberHistograms()))
throw std::invalid_argument(" Background Workspace: " + bkgWS->getName() +
" should have the same number of spectra as "
"source workspace or be a single histogram "
"workspace");
auto WSUnit = sourceWS->getAxis(0)->unit();
if (!WSUnit)
throw std::invalid_argument(" Source Workspace: " + sourceWS->getName() +
" should have units");
Geometry::IComponent_const_sptr source =
sourceWS->getInstrument()->getSource();
m_Sample = sourceWS->getInstrument()->getSample();
if ((!source) || (!m_Sample))
throw std::invalid_argument(
"Instrument on Source workspace:" + sourceWS->getName() +
"is not sufficiently defined: failed to get source and/or sample");
m_L1 = source->getDistance(*m_Sample);
// just in case.
this->deleteUnitsConverters();
// allocate the array of units converters to avoid units reallocation within a
// loop
m_WSUnit.assign(nThreads, NULL);
for (int i = 0; i < nThreads; i++) {
m_WSUnit[i] = WSUnit->clone();
}
m_singleValueBackground = false;
if (bkgWS->getNumberHistograms() == 0)
m_singleValueBackground = true;
const MantidVec &dataX = bkgWS->dataX(0);
const MantidVec &dataY = bkgWS->dataY(0);
// const MantidVec& dataE = bkgWS->dataE(0);
m_NBg = dataY[0];
m_dtBg = dataX[1] - dataX[0];
// m_ErrSq = dataE[0]*dataE[0]; // needs further clarification
m_Efix = this->getEi(sourceWS);
}