initial fit for single/multi ion/spectra Re #20358

Framework/API/src/Algorithm.cpp

@@ -1711,7 +1711,7 @@ void Algorithm::execMasterOnly() {
  * non-master ranks in master-only execution. */
 void Algorithm::execNonMaster() {
   // If there is no output we can simply do nothing.
-  if (m_pureOutputWorkspaceProps.size() == 0)
+  if (m_pureOutputWorkspaceProps.empty())
     return;
   // Does Algorithm have exactly one input and one output workspace property?
   if (m_inputWorkspaceProps.size() == 1 &&

Framework/API/src/DetectorSearcher.cpp

@@ -148,7 +148,7 @@ DetectorSearcher::searchUsingNearestNeighbours(const V3D &q) {
   // find where this Q vector should intersect with "extended" space
   const auto neighbours =
       m_detectorCacheSearch->findNearest(Eigen::Vector3d(q[0], q[1], q[2]), 5);
-  if (neighbours.size() == 0)
+  if (neighbours.empty())
     return std::make_tuple(false, 0);
 
   const auto result = checkInteceptWithNeighbours(detectorDir, neighbours);

Framework/API/src/IndexTypeProperty.cpp

@@ -10,7 +10,7 @@ IndexTypeProperty::IndexTypeProperty(const std::string &name,
   if (indexType & IndexType::SpectrumNum)
     m_allowedValues.push_back("SpectrumNumber");
 
-  if (m_allowedValues.size() == 0)
+  if (m_allowedValues.empty())
     throw std::invalid_argument("Argument indexType incorrectly specified");
 
   m_value = m_allowedValues[0];

Framework/API/src/MatrixWorkspace.cpp

@@ -239,7 +239,7 @@ void MatrixWorkspace::initialize(const std::size_t &NVectors,
 void MatrixWorkspace::initialize(const std::size_t &NVectors,
                                  const HistogramData::Histogram &histogram) {
   // Check validity of arguments
-  if (NVectors == 0 || histogram.x().size() == 0) {
+  if (NVectors == 0 || histogram.x().empty()) {
     throw std::out_of_range(
         "All arguments to init must be positive and non-zero");
   }

Framework/Algorithms/inc/MantidAlgorithms/ReflectometryReductionOne2.h

@@ -8,6 +8,9 @@ namespace Mantid {
 namespace API {
 class SpectrumInfo;
 }
+namespace Geometry {
+class ReferenceFrame;
+}
 namespace HistogramData {
 class HistogramX;
 class HistogramY;
@@ -88,6 +91,8 @@ private:
   // convert to momentum transfer
   Mantid::API::MatrixWorkspace_sptr
   convertToQ(Mantid::API::MatrixWorkspace_sptr inputWS);
+  // Get the twoTheta width of a given detector
+  double getDetectorTwoThetaRange(const size_t spectrumIdx);
   // 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
@@ -152,6 +157,7 @@ private:
 
   API::MatrixWorkspace_sptr m_runWS;
   const API::SpectrumInfo *m_spectrumInfo;
+  boost::shared_ptr<const Mantid::Geometry::ReferenceFrame> m_refFrame;
   bool m_convertUnits;          // convert the input workspace to lambda
   bool m_normaliseMonitors;     // normalise by monitors and direct beam
   bool m_normaliseTransmission; // transmission or algorithmic correction

Framework/Algorithms/src/AddSampleLog.cpp

@@ -228,7 +228,7 @@ void AddSampleLog::addTimeSeriesProperty(Run &run_obj,
     is_int_series = true;
   } else if (prop_number_type == autoTypeOption) {
     // auto type. by default
-    if (prop_value.size() == 0)
+    if (prop_value.empty())
       g_log.warning("For sample log in TimeSeriesProperty and values are given "
                     "by MarixWorkspace, the default data type "
                     "is double.");
@@ -248,8 +248,8 @@ void AddSampleLog::addTimeSeriesProperty(Run &run_obj,
 
   // check using workspace or some specified start value
   std::string tsp_ws_name = getPropertyValue("TimeSeriesWorkspace");
-  bool use_ws = tsp_ws_name.size() > 0;
-  bool use_single_value = prop_value.size() > 0;
+  bool use_ws = !tsp_ws_name.empty();
+  bool use_single_value = !prop_value.empty();
   if (use_ws && use_single_value) {
     throw std::runtime_error("Both TimeSeries workspace and sing value are "
                              "specified.  It is not allowed.");

Framework/Algorithms/src/ChangeTimeZero.cpp

@@ -331,7 +331,7 @@ bool ChangeTimeZero::checkForDateTime(const std::string &val) const {
   // Hedge for bad lexical casts in the DateTimeValidator
   try {
     DateTimeValidator validator = DateTimeValidator();
-    isDateTime = validator.isValid(val) == "";
+    isDateTime = validator.isValid(val).empty();
   } catch (...) {
     isDateTime = false;
   }

Framework/Algorithms/src/ConvertAxisByFormula.cpp

@@ -105,7 +105,7 @@ void ConvertAxisByFormula::exec() {
   RefAxis *refAxisPtr = dynamic_cast<RefAxis *>(axisPtr);
   if (refAxisPtr != nullptr) {
     CommonBinsValidator sameBins;
-    if (sameBins.isValid(outputWs) != "") {
+    if (!sameBins.isValid(outputWs).empty()) {
       isRaggedBins = true;
     }
     isRefAxis = true;
@@ -245,14 +245,14 @@ void ConvertAxisByFormula::exec() {
   }
 
   // Set the Unit of the Axis
-  if ((axisUnits != "") || (axisTitle != "")) {
+  if ((!axisUnits.empty()) || (!axisTitle.empty())) {
     try {
       axisPtr->unit() = UnitFactory::Instance().create(axisUnits);
     } catch (Exception::NotFoundError &) {
-      if (axisTitle == "") {
+      if (axisTitle.empty()) {
         axisTitle = axisPtr->unit()->caption();
       }
-      if (axisUnits == "") {
+      if (axisUnits.empty()) {
         axisUnits = axisPtr->unit()->label();
       }
       axisPtr->unit() = boost::make_shared<Units::Label>(axisTitle, axisUnits);

Framework/Algorithms/src/ConvertUnits.cpp

@@ -337,7 +337,7 @@ ConvertUnits::convertQuickly(API::MatrixWorkspace_const_sptr inputWS,
   // First a quick check using the validator
   CommonBinsValidator sameBins;
   bool commonBoundaries = false;
-  if (sameBins.isValid(inputWS) == "") {
+  if (sameBins.isValid(inputWS).empty()) {
     commonBoundaries = WorkspaceHelpers::commonBoundaries(*inputWS);
     // Only do the full check if the quick one passes
     if (commonBoundaries) {

Framework/Algorithms/src/DiffractionEventCalibrateDetectors.cpp

@@ -299,7 +299,7 @@ void DiffractionEventCalibrateDetectors::exec() {
   std::vector<boost::shared_ptr<RectangularDetector>> detList;
   // --------- Loading only one bank ----------------------------------
   std::string onebank = getProperty("BankName");
-  bool doOneBank = (onebank != "");
+  bool doOneBank = (!onebank.empty());
   for (int i = 0; i < inst->nelements(); i++) {
     boost::shared_ptr<RectangularDetector> det;
     boost::shared_ptr<ICompAssembly> assem;

Framework/Algorithms/src/DiffractionFocussing2.cpp

@@ -109,7 +109,7 @@ void DiffractionFocussing2::exec() {
     throw std::invalid_argument("Workspace Invalid Spacing/UnitID");
   }
   // --- Do we need to read the grouping workspace? ----
-  if (groupingFileName != "") {
+  if (!groupingFileName.empty()) {
     progress(0.01, "Reading grouping file");
     IAlgorithm_sptr childAlg = createChildAlgorithm("CreateGroupingWorkspace");
     childAlg->setProperty(

Framework/Algorithms/src/ExportTimeSeriesLog.cpp

@@ -429,7 +429,7 @@ void ExportTimeSeriesLog::calculateFirstDerivative(bool is_event_ws) {
 
   // error message
   std::string errmsg = errmsg_ss.str();
-  if (errmsg.size() > 0)
+  if (!errmsg.empty())
     g_log.error(errmsg);
 
   return;

Framework/Algorithms/src/FilterByTime.cpp

@@ -77,12 +77,12 @@ void FilterByTime::exec() {
   start_str = getPropertyValue("AbsoluteStartTime");
   stop_str = getPropertyValue("AbsoluteStopTime");
 
-  if ((start_str != "") && (stop_str != "") && (start_dbl <= 0.0) &&
+  if ((!start_str.empty()) && (!stop_str.empty()) && (start_dbl <= 0.0) &&
       (stop_dbl <= 0.0)) {
     // Use the absolute string
     start = DateAndTime(start_str);
     stop = DateAndTime(stop_str);
-  } else if ((start_str == "") && (stop_str == "") &&
+  } else if ((start_str.empty()) && (stop_str.empty()) &&
              ((start_dbl > 0.0) || (stop_dbl > 0.0))) {
     // Use the relative times in seconds.
     DateAndTime first = inputWS->getFirstPulseTime();

Framework/Algorithms/src/FilterByTime2.cpp

@@ -73,12 +73,12 @@ void FilterByTime2::exec() {
   std::string absstoptime = this->getProperty("AbsoluteStopTime");
 
   std::string start, stop;
-  if ((absstarttime != "") && (absstoptime != "") && (starttime <= 0.0) &&
+  if ((!absstarttime.empty()) && (!absstoptime.empty()) && (starttime <= 0.0) &&
       (stoptime <= 0.0)) {
     // Use the absolute string
     start = absstarttime;
     stop = absstoptime;
-  } else if ((absstarttime != "" || absstoptime != "") &&
+  } else if ((!absstarttime.empty() || !absstoptime.empty()) &&
              (starttime > 0.0 || stoptime > 0.0)) {
     throw std::invalid_argument(
         "It is not allowed to provide both absolute time and relative time.");

Framework/Algorithms/src/FilterEvents.cpp

@@ -792,7 +792,7 @@ void FilterEvents::convertSplittersWorkspaceToVectors() {
     Kernel::SplittingInterval splitter = m_splitters[i_splitter];
     int64_t start_time_i64 = splitter.start().totalNanoseconds();
     int64_t stop_time_i64 = splitter.stop().totalNanoseconds();
-    if (m_vecSplitterTime.size() == 0) {
+    if (m_vecSplitterTime.empty()) {
       // first entry: add
       m_vecSplitterTime.push_back(start_time_i64);
       m_vecSplitterTime.push_back(stop_time_i64);
@@ -949,7 +949,7 @@ void FilterEvents::processTableSplittersWorkspace() {
     int64_t stop_64 =
         filter_shift_time + static_cast<int64_t>(stop_time * 1.E9);
 
-    if (m_vecSplitterTime.size() == 0) {
+    if (m_vecSplitterTime.empty()) {
       // first splitter: push the start time to vector
       m_vecSplitterTime.push_back(start_64);
     } else if (start_64 - m_vecSplitterTime.back() > TOLERANCE) {
@@ -973,7 +973,7 @@ void FilterEvents::processTableSplittersWorkspace() {
     // convert string-target to integer target
     bool addnew = false;
     int int_target(-1);
-    if (m_targetIndexMap.size() == 0) {
+    if (m_targetIndexMap.empty()) {
       addnew = true;
     } else {
       std::map<std::string, int>::iterator mapiter =

Framework/Algorithms/src/GenerateIPythonNotebook.cpp

@@ -80,8 +80,8 @@ void GenerateIPythonNotebook::exec() {
   }
 
   // Need at least a start time to do time filter
-  if (startTime != "") {
-    if (endTime == "") {
+  if (!startTime.empty()) {
+    if (endTime.empty()) {
       // If no end time was given then filter up to now
       view->filterBetweenExecDate(DateAndTime(startTime));
     } else {

Framework/Algorithms/src/GeneratePythonScript.cpp

@@ -79,8 +79,8 @@ void GeneratePythonScript::exec() {
   }
 
   // Need at least a start time to do time filter
-  if (startTime != "") {
-    if (endTime == "") {
+  if (!startTime.empty()) {
+    if (endTime.empty()) {
       // If no end time was given then filter up to now
       view->filterBetweenExecDate(DateAndTime(startTime));
     } else {

Framework/Algorithms/src/Q1DWeighted.cpp

@@ -213,7 +213,7 @@ void Q1DWeighted::exec() {
         // For reference - in the case where we don't use sub-pixels, simply
         // use:
         //     double sinTheta = sin( spectrumInfo.twoTheta(i)/2.0 );
-        V3D pos = spectrumInfo.position(i) - V3D(sub_x, sub_y, 0.0);
+        V3D pos = spectrumInfo.position(i) - V3D(sub_x, sub_y, 0.0) - samplePos;
         double sinTheta = sin(0.5 * pos.angle(beamLine));
         double factor = fmp * sinTheta;
         double q = factor * 2.0 / (XIn[j] + XIn[j + 1]);

Framework/Algorithms/src/ReflectometryReductionOne2.cpp

@@ -4,18 +4,22 @@
 #include "MantidAPI/SpectrumInfo.h"
 #include "MantidAPI/MatrixWorkspace.h"
 #include "MantidAPI/WorkspaceFactory.h"
+#include "MantidGeometry/Objects/BoundingBox.h"
 #include "MantidHistogramData/LinearGenerator.h"
 #include "MantidIndexing/IndexInfo.h"
 #include "MantidKernel/MandatoryValidator.h"
 #include "MantidKernel/StringTokenizer.h"
 #include "MantidKernel/Unit.h"
 #include "MantidGeometry/IDetector.h"
+#include "MantidGeometry/Instrument.h"
+#include "MantidGeometry/Instrument/ReferenceFrame.h"
 
 #include <algorithm>
 #include <boost/lexical_cast.hpp>
 
 using namespace Mantid::Kernel;
 using namespace Mantid::API;
+using namespace Mantid::Geometry;
 using namespace Mantid::HistogramData;
 using namespace Mantid::Indexing;
 
@@ -37,27 +41,6 @@ double getDetectorTwoTheta(const SpectrumInfo *spectrumInfo,
   return spectrumInfo->signedTwoTheta(spectrumIdx);
 }
 
-/** Get the twoTheta angle range for the top/bottom of the detector associated
-* with the given spectrum
-*
-* @param spectrumInfo : the spectrum info
-* @param spectrumIdx : the workspace index of the spectrum
-* @return : the twoTheta angle in radians
-*/
-double getDetectorTwoThetaRange(const SpectrumInfo *spectrumInfo,
-                                const size_t spectrumIdx) {
-  // Assume the range covered by this pixel is the diff between this
-  // pixel's twoTheta and the next/prev pixel)
-  double twoTheta = getDetectorTwoTheta(spectrumInfo, spectrumIdx);
-  double bTwoTheta = 0;
-
-  if (spectrumIdx + 1 < spectrumInfo->size()) {
-    bTwoTheta = getDetectorTwoTheta(spectrumInfo, spectrumIdx + 1) - twoTheta;
-  }
-
-  return bTwoTheta;
-}
-
 /** Get the start/end of the lambda range for the detector associated
 * with the given spectrum
 *
@@ -328,6 +311,34 @@ std::string createProcessingCommandsFromDetectorWS(
 
   return result;
 }
+
+/**
+* Get the topbottom extent of a detector for the given axis
+*
+* @param axis [in] : the axis to get the extent for
+* @param top [in] : if true, get the max extent, or min otherwise
+* @return : the max/min extent on the given axis
+*/
+double getBoundingBoxExtent(const BoundingBox &boundingBox,
+                            const PointingAlong axis, const bool top) {
+
+  double result = 0.0;
+  switch (axis) {
+  case X:
+    result = top ? boundingBox.xMax() : boundingBox.xMin();
+    break;
+  case Y:
+    result = top ? boundingBox.yMax() : boundingBox.yMin();
+    break;
+  case Z:
+    result = top ? boundingBox.zMax() : boundingBox.zMin();
+    break;
+  default:
+    throw std::runtime_error("Axis is not X/Y/Z");
+    break;
+  }
+  return result;
+}
 }
 
 // Register the algorithm into the AlgorithmFactory
@@ -434,7 +445,10 @@ void ReflectometryReductionOne2::exec() {
     throw std::invalid_argument(
         "InputWorkspace must have units of TOF or Wavelength");
 
+  // Cache the spectrum info and reference frame
   m_spectrumInfo = &m_runWS->spectrumInfo();
+  auto instrument = m_runWS->getInstrument();
+  m_refFrame = instrument->getReferenceFrame();
 
   // Find and cache detector groups and theta0
   findDetectorGroups();
@@ -463,6 +477,44 @@ void ReflectometryReductionOne2::exec() {
   setProperty("OutputWorkspace", IvsQ);
 }
 
+/** Get the twoTheta angle range for the top/bottom of the detector associated
+* with the given spectrum
+*
+* @param spectrumIdx : the workspace index of the spectrum
+* @return : the twoTheta range in radians
+*/
+double
+ReflectometryReductionOne2::getDetectorTwoThetaRange(const size_t spectrumIdx) {
+
+  double bTwoTheta = 0;
+
+  // Get the sample->detector distance along the beam
+  const V3D detSample =
+      m_spectrumInfo->position(spectrumIdx) - m_spectrumInfo->samplePosition();
+  const double beamOffset =
+      m_refFrame->vecPointingAlongBeam().scalar_prod(detSample);
+  // Get the bounding box for this detector/group
+  BoundingBox boundingBox;
+  auto detector = m_runWS->getDetector(spectrumIdx);
+  detector->getBoundingBox(boundingBox);
+  // Get the top and bottom on the axis pointing up
+  const double top =
+      getBoundingBoxExtent(boundingBox, m_refFrame->pointingUp(), true);
+  const double bottom =
+      getBoundingBoxExtent(boundingBox, m_refFrame->pointingUp(), false);
+  // Calculate the difference in twoTheta between the top and bottom
+  const double twoThetaTop = std::atan(top / beamOffset);
+  const double twoThetaBottom = std::atan(bottom / beamOffset);
+  bTwoTheta = twoThetaTop - twoThetaBottom;
+
+  // We must have non-zero width to project a range
+  if (bTwoTheta < Tolerance) {
+    throw std::runtime_error("Error calculating pixel size.");
+  }
+
+  return bTwoTheta;
+}
+
 /**
 * Utility function to create a unique workspace name for diagnostic outputs
 * based on a given input workspace name
@@ -856,9 +908,19 @@ void ReflectometryReductionOne2::findDetectorGroups() {
               return a.front() < b.front();
             });
 
-  if (m_detectorGroups.size() == 0) {
+  if (m_detectorGroups.empty()) {
     throw std::runtime_error("Invalid processing instructions");
   }
+
+  for (const auto &group : m_detectorGroups) {
+    for (const auto &spIdx : group) {
+      if (spIdx > m_spectrumInfo->size() - 1) {
+        throw std::runtime_error(
+            "ProcessingInstructions contains an out-of-range index: " +
+            std::to_string(spIdx));
+      }
+    }
+  }
 }
 
 /**
@@ -993,8 +1055,7 @@ void ReflectometryReductionOne2::findIvsLamRange(
 
   const size_t spIdxMin = detectors.front();
   const double twoThetaMin = getDetectorTwoTheta(m_spectrumInfo, spIdxMin);
-  const double bTwoThetaMin =
-      getDetectorTwoThetaRange(m_spectrumInfo, spIdxMin);
+  const double bTwoThetaMin = getDetectorTwoThetaRange(spIdxMin);
   // For bLambda, use the average bin size for this spectrum
   auto xValues = detectorWS->x(spIdxMin);
   double bLambda = (xValues[xValues.size() - 1] - xValues[0]) /
@@ -1004,8 +1065,7 @@ void ReflectometryReductionOne2::findIvsLamRange(
 
   const size_t spIdxMax = detectors.back();
   const double twoThetaMax = getDetectorTwoTheta(m_spectrumInfo, spIdxMax);
-  const double bTwoThetaMax =
-      getDetectorTwoThetaRange(m_spectrumInfo, spIdxMax);
+  const double bTwoThetaMax = getDetectorTwoThetaRange(spIdxMax);
   xValues = detectorWS->x(spIdxMax);
   bLambda = (xValues[xValues.size() - 1] - xValues[0]) /
             static_cast<int>(xValues.size());
@@ -1092,7 +1152,7 @@ ReflectometryReductionOne2::sumInQ(MatrixWorkspace_sptr detectorWS) {
     for (auto spIdx : detectors) {
       // Get the angle of this detector and its size in twoTheta
       const double twoTheta = getDetectorTwoTheta(m_spectrumInfo, spIdx);
-      const double bTwoTheta = getDetectorTwoThetaRange(m_spectrumInfo, spIdx);
+      const double bTwoTheta = getDetectorTwoThetaRange(spIdx);
 
       // Check X length is Y length + 1
       const auto &inputX = detectorWS->x(spIdx);
@@ -1228,11 +1288,19 @@ void ReflectometryReductionOne2::sumInQShareCounts(
     }
     // Add a share of the input counts to this bin based on the proportion of
     // overlap.
-    const double overlapWidth =
-        std::min({bLambda, lambdaMax - binStart, binEnd - lambdaMin});
-    const double fraction = overlapWidth / totalWidth;
-    outputY[outIdx] += inputCounts * fraction;
-    outputE[outIdx] += inputErr * fraction;
+    if (totalWidth > Tolerance) {
+      // Share counts out proportionally based on the overlap of this range
+      const double overlapWidth =
+          std::min({bLambda, lambdaMax - binStart, binEnd - lambdaMin});
+      const double fraction = overlapWidth / totalWidth;
+      outputY[outIdx] += inputCounts * fraction;
+      outputE[outIdx] += inputErr * fraction;
+    } else {
+      // Projection to a single value. Put all counts in the overlapping output
+      // bin.
+      outputY[outIdx] += inputCounts;
+      outputE[outIdx] += inputCounts;
+    }
   }
 }
 

Framework/Algorithms/src/RenameWorkspaces.cpp

@@ -61,15 +61,15 @@ std::map<std::string, std::string> RenameWorkspaces::validateInputs() {
   std::string suffix = getPropertyValue("Suffix");
 
   // Check properties
-  if (newWsName.empty() && prefix == "" && suffix == "") {
+  if (newWsName.empty() && prefix.empty() && suffix.empty()) {
     errorList["WorkspaceNames"] =
         "No list of Workspace names, prefix or suffix has been supplied.";
   }
 
-  if (!newWsName.empty() && (prefix != "" || suffix != "")) {
+  if (!newWsName.empty() && (!prefix.empty() || !suffix.empty())) {
     errorList["WorkspaceNames"] = "Both a list of workspace names and a prefix "
                                   "or suffix has been supplied.";
-    if (prefix != "") {
+    if (!prefix.empty()) {
       errorList["Prefix"] = "Both a list of workspace names and a prefix "
                             "or suffix has been supplied.";
     } else {