diff --git a/Code/Mantid/Framework/Algorithms/inc/MantidAlgorithms/Qhelper.h b/Code/Mantid/Framework/Algorithms/inc/MantidAlgorithms/Qhelper.h
index 4413a497cf3253aaeb10c6cab7570af8b60d0f9a..2055094cfabc498f8a6799b3190ffb1428c79b83 100644
--- a/Code/Mantid/Framework/Algorithms/inc/MantidAlgorithms/Qhelper.h
+++ b/Code/Mantid/Framework/Algorithms/inc/MantidAlgorithms/Qhelper.h
@@ -44,6 +44,9 @@ public:
size_t waveLengthCutOff(API::MatrixWorkspace_const_sptr dataWS, const double RCut, const double WCut,
const size_t specInd) const;
+
+ void outputParts(API::Algorithm* alg, API::MatrixWorkspace_sptr sumOfCounts,
+ API::MatrixWorkspace_sptr sumOfNormFactors);
private:
/// the experimental workspace with counts across the detector
/* API::MatrixWorkspace_const_sptr m_dataWS;
diff --git a/Code/Mantid/Framework/Algorithms/src/Q1D2.cpp b/Code/Mantid/Framework/Algorithms/src/Q1D2.cpp
index 6cdc058cd7317ca69a8be96f427b325c3136b64e..1dc7ab867afa9d0d1f774964dcf81f2e321eae51 100644
--- a/Code/Mantid/Framework/Algorithms/src/Q1D2.cpp
+++ b/Code/Mantid/Framework/Algorithms/src/Q1D2.cpp
@@ -69,6 +69,11 @@ void Q1D2::init()
declareProperty("WaveCut", 0.0, mustBePositive,
"To increase resolution by starting to remove some wavelengths below this"
"freshold (angstrom)");
+ declareProperty("OutputParts", false,
+ "Set to true to output two additional workspaces which will have the names OutputWorkspace_sumOfCounts "
+ "OutputWorkspace_sumOfNormFactors. The division of _sumOfCounts and _sumOfNormFactors equals the workspace"
+ " returned by the property OutputWorkspace "
+ "(default is false)." );
}
/**
@ throw invalid_argument if the workspaces are not mututially compatible
@@ -194,6 +199,27 @@ void Q1D2::exec()
}
PARALLEL_CHECK_INTERUPT_REGION
+ bool doOutputParts = getProperty("OutputParts");
+ if (doOutputParts)
+ {
+ MatrixWorkspace_sptr ws_sumOfCounts = WorkspaceFactory::Instance().create(outputWS);
+ for (size_t i = 0; i < ws_sumOfCounts->dataY(0).size(); i++)
+ {
+ ws_sumOfCounts->dataY(0)[i] = outputWS->dataY(0)[i];
+ ws_sumOfCounts->dataE(0)[i] = sqrt(outputWS->dataE(0)[i]);
+ }
+
+ MatrixWorkspace_sptr ws_sumOfNormFactors = WorkspaceFactory::Instance().create(outputWS);
+ 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]);
+ }
+
+ helper.outputParts(this, ws_sumOfCounts, ws_sumOfNormFactors);
+ }
+
+
progress.report("Normalizing I(Q)");
//finally divide the number of counts in each output Q bin by its weighting
normalize(normSum, normError2, YOut, EOutTo2);
diff --git a/Code/Mantid/Framework/Algorithms/src/Qhelper.cpp b/Code/Mantid/Framework/Algorithms/src/Qhelper.cpp
index 0035ecfb80f02d87b147efa9b42b480bf4a269f4..6a147e8d46945b031dfc325a1c94e0c67bde4177 100644
--- a/Code/Mantid/Framework/Algorithms/src/Qhelper.cpp
+++ b/Code/Mantid/Framework/Algorithms/src/Qhelper.cpp
@@ -132,6 +132,28 @@ size_t Qhelper::waveLengthCutOff(API::MatrixWorkspace_const_sptr dataWS, const d
return std::lower_bound(Xs.begin(), Xs.end(), WMin) - Xs.begin();
}
+
+void Qhelper::outputParts(API::Algorithm* alg, API::MatrixWorkspace_sptr sumOfCounts,
+ API::MatrixWorkspace_sptr sumOfNormFactors)
+{
+ std::string baseName = alg->getPropertyValue("OutputWorkspace");
+
+ alg->declareProperty(
+ new API::WorkspaceProperty<API::MatrixWorkspace>("SumOfCounts","",Kernel::Direction::Output),
+ "The name of the MatrixWorkspace to store sum of counts" );
+ alg->setPropertyValue("SumOfCounts",baseName+"_sumOfCounts");
+
+ alg->setProperty("SumOfCounts", sumOfCounts);
+
+
+ alg->declareProperty(
+ new API::WorkspaceProperty<API::MatrixWorkspace>("sumOfNormFactors","",Kernel::Direction::Output),
+ "The name of the MatrixWorkspace to store sum of normalising factors" );
+ alg->setPropertyValue("sumOfNormFactors",baseName+"_sumOfNormFactors");
+
+ alg->setProperty("sumOfNormFactors", sumOfNormFactors);
+}
+
} // namespace Algorithms
} // namespace Mantid
diff --git a/Code/Mantid/Framework/Algorithms/test/Q1D2Test.h b/Code/Mantid/Framework/Algorithms/test/Q1D2Test.h
index f1ffa844c05c36538cc86d704c889a07bab78dcc..c4f0279a5f125223cf9b4c88a378106477e6dca8 100644
--- a/Code/Mantid/Framework/Algorithms/test/Q1D2Test.h
+++ b/Code/Mantid/Framework/Algorithms/test/Q1D2Test.h
@@ -80,6 +80,60 @@ public:
Mantid::API::AnalysisDataService::Instance().remove(outputWS);
}
+ void testOutputParts()
+ {
+ Mantid::Algorithms::Q1D2 Q1D2;
+ Q1D2.initialize();
+
+ const std::string outputWS("Q1D2Test_OutputParts");
+ TS_ASSERT_THROWS_NOTHING(
+ Q1D2.setProperty("DetBankWorkspace", m_inputWS);
+ Q1D2.setProperty("WavelengthAdj", m_wavNorm);
+ Q1D2.setPropertyValue("OutputWorkspace",outputWS);
+ Q1D2.setPropertyValue("OutputBinning","0,0.02,0.5");
+ Q1D2.setProperty("OutputParts", true);
+
+ // The property PixelAdj is undefined but that shouldn't cause this to throw
+ Q1D2.execute()
+ )
+
+ TS_ASSERT( Q1D2.isExecuted() )
+
+ Mantid::API::MatrixWorkspace_sptr result;
+ TS_ASSERT_THROWS_NOTHING( result = boost::dynamic_pointer_cast<Mantid::API::MatrixWorkspace>
+ (Mantid::API::AnalysisDataService::Instance().retrieve(outputWS)) )
+
+ Mantid::API::MatrixWorkspace_sptr sumOfCounts;
+ TS_ASSERT_THROWS_NOTHING( sumOfCounts = boost::dynamic_pointer_cast<Mantid::API::MatrixWorkspace>
+ (Mantid::API::AnalysisDataService::Instance().retrieve(outputWS+"_sumOfCounts")) )
+
+ Mantid::API::MatrixWorkspace_sptr sumOfNormFactors;
+ TS_ASSERT_THROWS_NOTHING( sumOfNormFactors = boost::dynamic_pointer_cast<Mantid::API::MatrixWorkspace>
+ (Mantid::API::AnalysisDataService::Instance().retrieve(outputWS+"_sumOfNormFactors")) )
+
+
+ TS_ASSERT_DELTA( result->readY(0)[1], 1131778.3299, 0.01 )
+ TS_ASSERT_DELTA( sumOfCounts->readY(0)[1], 1016.8990, 0.01 )
+ TS_ASSERT_DELTA( sumOfNormFactors->readY(0)[1], 0.00089849, 0.01 )
+
+ TS_ASSERT_DELTA( result->readE(0)[1], 57964.04, 0.01 )
+ TS_ASSERT_DELTA( sumOfCounts->readE(0)[1], 31.888, 0.01 )
+ TS_ASSERT_DELTA( sumOfNormFactors->readE(0)[1], 3.6381851288154988e-005, 0.01 )
+
+ TS_ASSERT_EQUALS( result->getNumberHistograms(), 1 )
+ TS_ASSERT_EQUALS( sumOfCounts->getNumberHistograms(), 1 )
+ TS_ASSERT_EQUALS( sumOfNormFactors->getNumberHistograms(), 1 )
+
+ TS_ASSERT_EQUALS( result->dataY(0).size(), 25 )
+ TS_ASSERT_EQUALS( sumOfCounts->dataY(0).size(), 25 )
+ //TS_ASSERT_EQUALS( sumOfNormFactors->getNumberHistograms(), 1 )
+
+
+ Mantid::API::AnalysisDataService::Instance().remove(outputWS);
+ Mantid::API::AnalysisDataService::Instance().remove(outputWS+"_sumOfCounts");
+ Mantid::API::AnalysisDataService::Instance().remove(outputWS+"_sumOfNormFactors");
+ }
+
void testPixelAdj()
{
Mantid::Algorithms::Q1D2 Q1D;