diff --git a/Framework/Algorithms/inc/MantidAlgorithms/ReflectometryReductionOne2.h b/Framework/Algorithms/inc/MantidAlgorithms/ReflectometryReductionOne2.h
index f3ab192329fe601ec45aab1266ea9f646f2d7aff..1b015a0edceb84a0c20e977f99c33ffcfb6f2c07 100644
--- a/Framework/Algorithms/inc/MantidAlgorithms/ReflectometryReductionOne2.h
+++ b/Framework/Algorithms/inc/MantidAlgorithms/ReflectometryReductionOne2.h
@@ -88,6 +88,12 @@ private:
// convert to momentum transfer
Mantid::API::MatrixWorkspace_sptr
convertToQ(Mantid::API::MatrixWorkspace_sptr inputWS);
+ // Utility function to create name for diagnostic workspaces
+ std::string createDebugWorkspaceName(const std::string &inputName);
+ // Utility function to output a diagnostic workspace to the ADS
+ void ReflectometryReductionOne2::outputDebugWorkspace(
+ API::MatrixWorkspace_sptr ws, const std::string &wsName,
+ const std::string &wsSuffix, const bool debug, int &step);
// Create the output workspace in wavelength
Mantid::API::MatrixWorkspace_sptr makeIvsLam();
// Do the reduction by summation in Q
diff --git a/Framework/Algorithms/inc/MantidAlgorithms/ReflectometryWorkflowBase2.h b/Framework/Algorithms/inc/MantidAlgorithms/ReflectometryWorkflowBase2.h
index bba59e2bf7475542c65da2e6ae9406b510d59aec..1a160b018d254f1d4bf1c3f18a69a20d2401a334 100644
--- a/Framework/Algorithms/inc/MantidAlgorithms/ReflectometryWorkflowBase2.h
+++ b/Framework/Algorithms/inc/MantidAlgorithms/ReflectometryWorkflowBase2.h
@@ -49,6 +49,8 @@ protected:
void initAlgorithmicProperties(bool autodetect = false);
/// Initialize momentum transfer properties
void initMomentumTransferProperties();
+ /// Initialize properties for diagnostics
+ void initDebugProperties();
/// Validate reduction-type properties
std::map<std::string, std::string> validateReductionProperties() const;
/// Validate direct beam properties
diff --git a/Framework/Algorithms/src/ReflectometryReductionOne2.cpp b/Framework/Algorithms/src/ReflectometryReductionOne2.cpp
index df6b12d20e9411472d64d33fda86087ba16d1370..5fdf1fe1e8e061ea9a1567b403dfa04ddcbb912c 100644
--- a/Framework/Algorithms/src/ReflectometryReductionOne2.cpp
+++ b/Framework/Algorithms/src/ReflectometryReductionOne2.cpp
@@ -1,4 +1,5 @@
#include "MantidAlgorithms/ReflectometryReductionOne2.h"
+#include "MantidAPI/AnalysisDataService.h"
#include "MantidAPI/Axis.h"
#include "MantidAPI/SpectrumInfo.h"
#include "MantidAPI/MatrixWorkspace.h"
@@ -386,6 +387,9 @@ void ReflectometryReductionOne2::init() {
// Init properties for algorithmic corrections
initAlgorithmicProperties();
+ // Init properties for diagnostics
+ initDebugProperties();
+
declareProperty(make_unique<WorkspaceProperty<>>("OutputWorkspace", "",
Direction::Output),
"Output Workspace IvsQ.");
@@ -459,6 +463,60 @@ void ReflectometryReductionOne2::exec() {
setProperty("OutputWorkspace", IvsQ);
}
+/**
+* Utility function to create a unique workspace name for diagnostic outputs
+* based on a given input workspace name
+*
+* @param inputName [in] : the input name
+* @return : the output name
+*/
+std::string ReflectometryReductionOne2::createDebugWorkspaceName(
+ const std::string &inputName) {
+ std::string result = inputName;
+
+ if (summingInQ()) {
+ if (getPropertyValue("ReductionType") == "DivergentBeam")
+ result += "_QSD"; // Q-summed divergent beam
+ else
+ result += "_QSB"; // Q-summed bent (non-flat) sample
+ } else {
+ result += "_LS"; // lambda-summed
+ }
+
+ return result;
+}
+
+/**
+* Utility function to add the given workspace to the ADS if debugging is
+* enabled.
+*
+* @param ws [in] : the workspace to add to the ADS
+* @param wsName [in] : the name to output the workspace as
+* @param wsSuffix [in] : a suffix to apply to the wsName
+* @param debug [in] : true if the workspace should be added to the ADS (the
+* function does nothing if this is false)
+* @param step [inout] : the current step number, which is added to the wsSuffix
+* and is incremented after the workspace is output
+*/
+void ReflectometryReductionOne2::outputDebugWorkspace(
+ MatrixWorkspace_sptr ws, const std::string &wsName,
+ const std::string &wsSuffix, const bool debug, int &step) {
+ // Nothing to do if debug is not enabled
+ if (debug) {
+ // Clone the workspace because otherwise we can end up outputting the same
+ // workspace twice with different names, which is confusing.
+ auto cloneAlg = this->createChildAlgorithm("CloneWorkspace");
+ cloneAlg->initialize();
+ cloneAlg->setProperty("InputWorkspace", ws);
+ cloneAlg->execute();
+ auto cloneWS = cloneAlg->getProperty("OutputWorkspace");
+
+ AnalysisDataService::Instance().addOrReplace(
+ wsName + "_" + std::to_string(step) + wsSuffix, cloneWS);
+ ++step;
+ }
+}
+
/**
* Creates the output 1D array in wavelength from an input 2D workspace in
* TOF. Summation is done over lambda or over lines of constant Q depending on
@@ -470,48 +528,65 @@ void ReflectometryReductionOne2::exec() {
MatrixWorkspace_sptr ReflectometryReductionOne2::makeIvsLam() {
MatrixWorkspace_sptr result = m_runWS;
+ std::string wsName =
+ createDebugWorkspaceName(getPropertyValue("InputWorkspace"));
+ const bool debug = getProperty("Diagnostics");
+ int step = 1;
+
if (summingInQ()) {
if (m_convertUnits) {
g_log.debug("Converting input workspace to wavelength\n");
result = convertToWavelength(result);
findWavelengthMinMax(result);
+ outputDebugWorkspace(result, wsName, "_lambda", debug, step);
}
// Now the workspace is in wavelength, find the min/max wavelength
findWavelengthMinMax(result);
if (m_normaliseMonitors) {
g_log.debug("Normalising input workspace by monitors\n");
result = directBeamCorrection(result);
+ outputDebugWorkspace(result, wsName, "_norm_db", debug, step);
result = monitorCorrection(result);
+ outputDebugWorkspace(result, wsName, "_norm_monitor", debug, step);
}
if (m_normaliseTransmission) {
g_log.debug("Normalising input workspace by transmission run\n");
result = transOrAlgCorrection(result, false);
+ outputDebugWorkspace(result, wsName, "_norm_trans", debug, step);
}
if (m_sum) {
g_log.debug("Summing in Q\n");
result = sumInQ(result);
+ outputDebugWorkspace(result, wsName, "_summed", debug, step);
}
// Crop to wavelength limits
g_log.debug("Cropping output workspace\n");
result = cropWavelength(result, true, wavelengthMin(), wavelengthMax());
+ outputDebugWorkspace(result, wsName, "_cropped", debug, step);
} else {
if (m_sum) {
g_log.debug("Summing in wavelength\n");
result = makeDetectorWS(result, m_convertUnits);
+ outputDebugWorkspace(result, wsName, "_summed", debug, step);
}
// Now the workspace is in wavelength, find the min/max wavelength
findWavelengthMinMax(result);
if (m_normaliseMonitors) {
g_log.debug("Normalising output workspace by monitors\n");
result = directBeamCorrection(result);
+ outputDebugWorkspace(result, wsName, "_norm_db", debug, step);
+
result = monitorCorrection(result);
+ outputDebugWorkspace(result, wsName, "_norm_monitor", debug, step);
}
// Crop to wavelength limits
g_log.debug("Cropping output workspace\n");
result = cropWavelength(result, true, wavelengthMin(), wavelengthMax());
+ outputDebugWorkspace(result, wsName, "_cropped", debug, step);
if (m_normaliseTransmission) {
g_log.debug("Normalising output workspace by transmission run\n");
result = transOrAlgCorrection(result, true);
+ outputDebugWorkspace(result, wsName, "_norm_trans", debug, step);
}
}
@@ -852,7 +927,8 @@ size_t ReflectometryReductionOne2::twoThetaRDetectorIdx(
return detectors.front() + (detectors.back() - detectors.front()) / 2;
}
-void ReflectometryReductionOne2::findWavelengthMinMax(MatrixWorkspace_sptr inputWS) {
+void ReflectometryReductionOne2::findWavelengthMinMax(
+ MatrixWorkspace_sptr inputWS) {
// Get the max/min wavelength of region of interest
const double lambdaMin = getProperty("WavelengthMin");
@@ -877,7 +953,8 @@ void ReflectometryReductionOne2::findWavelengthMinMax(MatrixWorkspace_sptr input
double projectedMin = 0;
double projectedMax = 0;
// Get the projected lambda for this detector group
- findIvsLamRange(inputWS, detectors, lambdaMin, lambdaMax, projectedMin, projectedMax);
+ findIvsLamRange(inputWS, detectors, lambdaMin, lambdaMax, projectedMin,
+ projectedMax);
// Set the overall min/max
if (first) {
m_wavelengthMin = projectedMin;
@@ -898,8 +975,8 @@ void ReflectometryReductionOne2::findWavelengthMinMax(MatrixWorkspace_sptr input
*/
void ReflectometryReductionOne2::findIvsLamRange(
MatrixWorkspace_sptr detectorWS, const std::vector<size_t> &detectors,
- const double lambdaMin, const double lambdaMax,
- double &projectedMin, double &projectedMax) {
+ const double lambdaMin, const double lambdaMax, double &projectedMin,
+ double &projectedMax) {
// Get the new max and min X values of the projected (virtual) lambda range
double dummy = 0.0;
@@ -929,7 +1006,8 @@ void ReflectometryReductionOne2::findIvsLamRange(
throw std::runtime_error(
"Error projecting lambda range to reference line at twoTheta=" +
std::to_string(twoThetaR(detectors)) + "; projected range (" +
- std::to_string(projectedMin) + "," + std::to_string(projectedMax) + ") is negative.");
+ std::to_string(projectedMin) + "," + std::to_string(projectedMax) +
+ ") is negative.");
}
}
@@ -948,13 +1026,14 @@ ReflectometryReductionOne2::constructIvsLamWS(MatrixWorkspace_sptr detectorWS) {
// Calculate the number of bins based on the min/max wavelength, using
// the same bin width as the input workspace
const double binWidth = (detectorWS->x(0).back() - detectorWS->x(0).front()) /
- detectorWS->blocksize();
- const int numBins = static_cast<int>(std::ceil((wavelengthMax() - wavelengthMin()) / binWidth));
+ static_cast<double>(detectorWS->blocksize());
+ const int numBins = static_cast<int>(
+ std::ceil((wavelengthMax() - wavelengthMin()) / binWidth));
// Construct the histogram with these X values. Y and E values are zero.
const BinEdges xValues(numBins, LinearGenerator(wavelengthMin(), binWidth));
// Create the output workspace
- MatrixWorkspace_sptr outputWS =
- WorkspaceFactory::Instance().create(detectorWS, numGroups, numBins, numBins - 1);
+ MatrixWorkspace_sptr outputWS = WorkspaceFactory::Instance().create(
+ detectorWS, numGroups, numBins, numBins - 1);
// Loop through each detector group in the input
for (size_t groupIdx = 0; groupIdx < numGroups; ++groupIdx) {
diff --git a/Framework/Algorithms/src/ReflectometryReductionOneAuto2.cpp b/Framework/Algorithms/src/ReflectometryReductionOneAuto2.cpp
index ddc0e55ed42e8198efee8b3a3c0401ed893c1f03..5879a3f6c9bb23fea4c979aa3af1cf1b3c440dc5 100644
--- a/Framework/Algorithms/src/ReflectometryReductionOneAuto2.cpp
+++ b/Framework/Algorithms/src/ReflectometryReductionOneAuto2.cpp
@@ -204,6 +204,9 @@ void ReflectometryReductionOneAuto2::init() {
setPropertyGroup("CRho", "Polarization Corrections");
setPropertyGroup("CAlpha", "Polarization Corrections");
+ // Init properties for diagnostics
+ initDebugProperties();
+
// Output workspace in Q
declareProperty(make_unique<WorkspaceProperty<MatrixWorkspace>>(
"OutputWorkspaceBinned", "", Direction::Output),
@@ -233,6 +236,7 @@ void ReflectometryReductionOneAuto2::exec() {
// Mandatory properties
alg->setProperty("SummationType", getPropertyValue("SummationType"));
alg->setProperty("ReductionType", getPropertyValue("ReductionType"));
+ alg->setProperty("Diagnostics", getPropertyValue("Diagnostics"));
double wavMin = checkForMandatoryInstrumentDefault<double>(
this, "WavelengthMin", instrument, "LambdaMin");
alg->setProperty("WavelengthMin", wavMin);
diff --git a/Framework/Algorithms/src/ReflectometryWorkflowBase2.cpp b/Framework/Algorithms/src/ReflectometryWorkflowBase2.cpp
index d10fd1b78d0c234f03cbf37e2cbfa0830f6077bc..2b03509d9b0e787f3cf178115822f25e35a935e8 100644
--- a/Framework/Algorithms/src/ReflectometryWorkflowBase2.cpp
+++ b/Framework/Algorithms/src/ReflectometryWorkflowBase2.cpp
@@ -197,6 +197,15 @@ void ReflectometryWorkflowBase2::initMomentumTransferProperties() {
"Factor you wish to scale Q workspace by.", Direction::Input);
}
+
+/** Initialize properties for diagnostics
+*/
+void ReflectometryWorkflowBase2::initDebugProperties() {
+ // Diagnostics
+ declareProperty("Diagnostics", false,
+ "Whether to enable the output of interim workspaces for debugging purposes.");
+}
+
/** Validate reduction properties, if given
*
* @return :: A map with results of validation