diff --git a/Code/Mantid/Framework/Algorithms/inc/MantidAlgorithms/Qhelper.h b/Code/Mantid/Framework/Algorithms/inc/MantidAlgorithms/Qhelper.h
index ffa9b14b49f3b65b3c81e6ae99c19a2177624083..1bfb19eec544fb057a2f9f28cd8ee77d8201bd85 100644
--- a/Code/Mantid/Framework/Algorithms/inc/MantidAlgorithms/Qhelper.h
+++ b/Code/Mantid/Framework/Algorithms/inc/MantidAlgorithms/Qhelper.h
@@ -42,6 +42,10 @@ public:
API::MatrixWorkspace_const_sptr detectAdj,
API::MatrixWorkspace_const_sptr qResolution);
+ void examineInput(API::MatrixWorkspace_const_sptr dataWS,
+ API::MatrixWorkspace_const_sptr binAdj,
+ API::MatrixWorkspace_const_sptr detectAdj);
+
size_t waveLengthCutOff(API::MatrixWorkspace_const_sptr dataWS,
const double RCut, const double WCut,
const size_t specInd) const;
diff --git a/Code/Mantid/Framework/Algorithms/src/Q1D2.cpp b/Code/Mantid/Framework/Algorithms/src/Q1D2.cpp
index 5853d43d35d50137af76096363fb15a90eb7e510..f0f210567b6cb07068d50c23294364f207df292a 100644
--- a/Code/Mantid/Framework/Algorithms/src/Q1D2.cpp
+++ b/Code/Mantid/Framework/Algorithms/src/Q1D2.cpp
@@ -129,6 +129,8 @@ void Q1D2::exec() {
MantidVec normSum(YOut.size(), 0.0);
// the error on the normalisation
MantidVec normError2(YOut.size(), 0.0);
+ // the averaged Q resolution
+ MantidVec &qResolutionOut = outputWS->dataDx(0);
const int numSpec = static_cast<int>(m_dataWS->getNumberHistograms());
Progress progress(this, 0.05, 1.0, numSpec + 1);
@@ -167,6 +169,7 @@ void Q1D2::exec() {
continue;
}
+
const size_t numWavbins = m_dataWS->readY(i).size() - wavStart;
// make just one call to new to reduce CPU overhead on each thread, access
// to these
@@ -191,13 +194,17 @@ void Q1D2::exec() {
MantidVec::const_iterator YIn = m_dataWS->readY(i).begin() + wavStart;
MantidVec::const_iterator EIn = m_dataWS->readE(i).begin() + wavStart;
+ // Pointers to the QResolution data. Note that the xdata was initially the same, hence
+ // the same indexing applies to the y values of m_dataWS and qResolution
+ MantidVec::const_iterator QResIn = qResolution->readY(i).begin() + wavStart;
+
// when finding the output Q bin remember that the input Q bins (from the
// convert to wavelength) start high and reduce
MantidVec::const_iterator loc = QOut.end();
// sum the Q contributions from each individual spectrum into the output
// array
const MantidVec::const_iterator end = m_dataWS->readY(i).end();
- for (; YIn != end; ++YIn, ++EIn, ++QIn, ++norms, ++normETo2s) {
+ for (; YIn != end; ++YIn, ++QResIn, ++EIn, ++QIn, ++norms, ++normETo2s) {
// find the output bin that each input y-value will fall into, remembering
// there is one more bin boundary than bins
getQBinPlus1(QOut, *QIn, loc);
@@ -212,13 +219,13 @@ void Q1D2::exec() {
// at the end
EOutTo2[bin] += (*EIn) * (*EIn);
normError2[bin] += *normETo2s;
+ qResolutionOut[bin] += (*YIn) *(*QResIn);
}
}
}
PARALLEL_CRITICAL(q1d_spectra_map) {
progress.report("Computing I(Q)");
-
// Add up the detector IDs in the output spectrum at workspace index 0
const ISpectrum *inSpec = m_dataWS->getSpectrum(i);
ISpectrum *outSpec = outputWS->getSpectrum(0);
@@ -229,12 +236,21 @@ void Q1D2::exec() {
}
PARALLEL_CHECK_INTERUPT_REGION
+ // Calculate the QResolution and add it as a DX value to the outputworkspace
+ Mantid::MantidVec::const_iterator countsIterator = YOut.begin();
+ Mantid::MantidVec::iterator qResolutionIterator = qResolutionOut.begin();
+ for (;countsIterator != YOut.end(); ++countsIterator, ++qResolutionIterator) {
+ // Divide by the counts of the Qbin
+ *qResolutionIterator = (*qResolutionIterator)/(*countsIterator);
+ }
+
bool doOutputParts = getProperty("OutputParts");
if (doOutputParts) {
MatrixWorkspace_sptr ws_sumOfCounts =
WorkspaceFactory::Instance().create(outputWS);
ws_sumOfCounts->dataX(0) = outputWS->dataX(0);
ws_sumOfCounts->dataY(0) = outputWS->dataY(0);
+ ws_sumOfCounts->dataDx(0) = outputWS->dataDx(0);
for (size_t i = 0; i < outputWS->dataE(0).size(); i++) {
ws_sumOfCounts->dataE(0)[i] = sqrt(outputWS->dataE(0)[i]);
}
@@ -242,6 +258,7 @@ void Q1D2::exec() {
MatrixWorkspace_sptr ws_sumOfNormFactors =
WorkspaceFactory::Instance().create(outputWS);
ws_sumOfNormFactors->dataX(0) = outputWS->dataX(0);
+ ws_sumOfNormFactors->dataDx(0) = outputWS->dataDx(0);
for (size_t i = 0; i < ws_sumOfNormFactors->dataY(0).size(); i++) {
ws_sumOfNormFactors->dataY(0)[i] = normSum[i];
ws_sumOfNormFactors->dataE(0)[i] = sqrt(normError2[i]);
diff --git a/Code/Mantid/Framework/Algorithms/src/Qhelper.cpp b/Code/Mantid/Framework/Algorithms/src/Qhelper.cpp
index a6e56f159734d997b7fade9ef5878d293c710be6..ac712572741e6375e010c79898a722b54ce4100f 100644
--- a/Code/Mantid/Framework/Algorithms/src/Qhelper.cpp
+++ b/Code/Mantid/Framework/Algorithms/src/Qhelper.cpp
@@ -31,6 +31,44 @@ void Qhelper::examineInput(API::MatrixWorkspace_const_sptr dataWS,
API::MatrixWorkspace_const_sptr binAdj,
API::MatrixWorkspace_const_sptr detectAdj,
API::MatrixWorkspace_const_sptr qResolution) {
+
+ // Check the compatibility of dataWS, binAdj and detectAdj
+ examineInput(dataWS, binAdj, detectAdj);
+
+ // Check the compatibility of the QResolution workspace
+ if (qResolution) {
+ // We require the same number of histograms
+ if (detectAdj->getNumberHistograms() != dataWS->getNumberHistograms()) {
+ throw std::invalid_argument("The QResolution should have one spectrum"
+ "per spectrum of the input workspace");
+ }
+
+ // We require the same binning for the input workspace and the q resolution
+ // workspace
+ MantidVec::const_iterator reqX = dataWS->readX(0).begin();
+ MantidVec::const_iterator qResX = qResolution->readX(0).begin();
+ for (; reqX != dataWS->readX(0).end(); ++reqX, ++qResX) {
+ if (*reqX != *qResX) {
+ throw std::invalid_argument("The QResolution needs to have the same binning as"
+ "as the input workspace.");
+ }
+ }
+ }
+}
+
+
+/** Checks if workspaces input to Q1D or Qxy are reasonable
+ @param dataWS data workspace
+ @param binAdj (WavelengthAdj) workpace that will be checked to see if it has
+ one spectrum and the same number of bins as dataWS
+ @param detectAdj (PixelAdj) passing NULL for this wont raise an error, if set
+ it will be checked this workspace has as many histograms as dataWS each with
+ one bin
+ @throw invalid_argument if the workspaces are not mututially compatible
+*/
+void Qhelper::examineInput(API::MatrixWorkspace_const_sptr dataWS,
+ API::MatrixWorkspace_const_sptr binAdj,
+ API::MatrixWorkspace_const_sptr detectAdj) {
if (dataWS->getNumberHistograms() < 1) {
throw std::invalid_argument(
"Empty data workspace passed, can not continue");
@@ -103,28 +141,9 @@ void Qhelper::examineInput(API::MatrixWorkspace_const_sptr dataWS,
}
}
}
-
- // Check the compatibility of the QResolution workspace
- if (qResolution) {
- // We require the same number of histograms
- if (detectAdj->getNumberHistograms() != dataWS->getNumberHistograms()) {
- throw std::invalid_argument("The QResolution should have one spectrum"
- "per spectrum of the input workspace");
- }
-
- // We require the same binning for the input workspace and the q resolution
- // workspace
- MantidVec::const_iterator reqX = dataWS->readX(0).begin();
- MantidVec::const_iterator qResX = qResolution->readX(0).begin();
- for (; reqX != dataWS->readX(0).end(); ++reqX, ++qResX) {
- if (*reqX != *qResX) {
- throw std::invalid_argument("The QResolution needs to have the same binning as"
- "as the input workspace.");
- }
- }
- }
}
+
/** Finds the first index number of the first wavelength bin that should
* included based on the
* the calculation: W = Wcut (Rcut-R)/Rcut