Refs #11534 Implement dx for Q1D

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;

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]);

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