Merge remote-tracking branch 'origin/master' into re #16748

Merge to ensure CrystalFieldFunction is available and up to date.

.flake8

 [flake8]
-ignore = E114,E115,E116,E121,E123,E126,E133,E2,E704,W503,F403,F405,F999
+ignore = E114,E115,E116,E121,E123,E126,E133,E2,E704,E722,E741,E743,W503,F403,F405,F999
 exclude =
     .git,
     buildconfig,

Framework/API/CMakeLists.txt

@@ -128,6 +128,7 @@ set ( SRC_FILES
 	src/ScriptBuilder.cpp
 	src/ScriptRepository.cpp
 	src/ScriptRepositoryFactory.cpp
+	src/SingleCountValidator.cpp
 	src/SpectraAxis.cpp
 	src/SpectraAxisValidator.cpp
 	src/SpectrumDetectorMapping.cpp
@@ -321,6 +322,7 @@ set ( INC_FILES
 	inc/MantidAPI/ScriptBuilder.h
 	inc/MantidAPI/ScriptRepository.h
 	inc/MantidAPI/ScriptRepositoryFactory.h
+	inc/MantidAPI/SingleCountValidator.h
 	inc/MantidAPI/SingleValueParameter.h
 	inc/MantidAPI/SingleValueParameterParser.h
 	inc/MantidAPI/SpectraAxis.h
@@ -352,10 +354,10 @@ set ( TEST_FILES
 	AlgorithmFactoryTest.h
 	AlgorithmHasPropertyTest.h
 	AlgorithmHistoryTest.h
+	AlgorithmMPITest.h
 	AlgorithmManagerTest.h
 	AlgorithmPropertyTest.h
 	AlgorithmProxyTest.h
-	AlgorithmMPITest.h
 	AlgorithmTest.h
 	AnalysisDataServiceTest.h
 	AsynchronousTest.h
@@ -394,6 +396,7 @@ set ( TEST_FILES
 	IFunction1DSpectrumTest.h
 	IFunction1DTest.h
 	IFunctionMDTest.h
+	IFunctionTest.h
 	ILatticeFunctionTest.h
 	IMDWorkspaceTest.h
 	ISpectrumTest.h
@@ -438,6 +441,7 @@ set ( TEST_FILES
 	SampleValidatorTest.h
 	ScopedWorkspaceTest.h
 	ScriptBuilderTest.h
+	SingleCountValidatorTest.h
 	SpectraAxisTest.h
 	SpectraAxisValidatorTest.h
 	SpectrumDetectorMappingTest.h

Framework/API/inc/MantidAPI/AlgorithmProxy.h

@@ -108,8 +108,15 @@ public:
   /// To query whether algorithm is a child. A proxy is always at top level,
   /// returns false
   bool isChild() const override { return m_isChild; }
-  void setAlwaysStoreInADS(const bool) override {}
-  void setChild(const bool val) override { m_isChild = val; }
+  void setChild(const bool val) override {
+    m_isChild = val;
+    setAlwaysStoreInADS(!val);
+  }
+  void setAlwaysStoreInADS(const bool val) override {
+    m_setAlwaysStoreInADS = val;
+  }
+  bool getAlwaysStoreInADS() const { return m_setAlwaysStoreInADS; }
+
   /// Proxies only manage parent algorithms
   void enableHistoryRecordingForChild(const bool) override{};
   void setRethrows(const bool rethrow) override;
@@ -193,6 +200,7 @@ private:
                                      /// (default = true)
   bool m_rethrow;                    ///< Whether or not to rethrow exceptions.
   bool m_isChild;                    ///< Is this a child algo
+  bool m_setAlwaysStoreInADS;        ///< If this will save in ADS
 
   /// Temporary holder of external observers wishing to subscribe
   mutable std::vector<const Poco::AbstractObserver *> m_externalObservers;

Framework/API/inc/MantidAPI/ExperimentInfo.h

@@ -175,6 +175,7 @@ public:
   virtual size_t groupOfDetectorID(const detid_t detID) const;
 
 protected:
+  size_t numberOfDetectorGroups() const;
   /// Called as the first operation of most public methods.
   virtual void populateIfNotLoaded() const;
 

Framework/API/inc/MantidAPI/IWorkspaceProperty.h

@@ -48,8 +48,6 @@ public:
   virtual bool isOptional() const = 0;
   /// Will the workspace be locked when starting an algorithm?
   virtual bool isLocking() const = 0;
-  /// Returns the direction of the workspace property
-  //-virtual const unsigned int direction() const = 0;
   /// Virtual destructor
   virtual ~IWorkspaceProperty() = default;
   /// Sets a flag indicating whether this is the master rank in MPI builds.

Framework/API/inc/MantidAPI/MatrixWorkspace.h

@@ -558,8 +558,7 @@ protected:
   /// be overloaded.
   virtual void init(const std::size_t &NVectors, const std::size_t &XLength,
                     const std::size_t &YLength) = 0;
-  virtual void init(const std::size_t &NVectors,
-                    const HistogramData::Histogram &histogram) = 0;
+  virtual void init(const HistogramData::Histogram &histogram) = 0;
 
   /// Invalidates the commons bins flag.  This is generally called when a method
   /// could allow the X values to be changed.

Framework/API/inc/MantidAPI/SingleCountValidator.h

+#ifndef MANTID_API_SINGLECOUNTVALIDATOR_H_
+#define MANTID_API_SINGLECOUNTVALIDATOR_H_
+
+#include "MantidAPI/MatrixWorkspaceValidator.h"
+
+namespace Mantid {
+namespace API {
+
+/** SingleCountValidator : This validator checks that there is only a single
+  entry per spectrum, the counts, so no Time-of-Flight data. Warning: only the
+  first bin of the workspace is checked, for performance reasons.
+
+  Copyright © 2017 ISIS Rutherford Appleton Laboratory, NScD Oak Ridge
+  National Laboratory & European Spallation Source
+
+  This file is part of Mantid.
+
+  Mantid is free software; you can redistribute it and/or modify
+  it under the terms of the GNU General Public License as published by
+  the Free Software Foundation; either version 3 of the License, or
+  (at your option) any later version.
+
+  Mantid is distributed in the hope that it will be useful,
+  but WITHOUT ANY WARRANTY; without even the implied warranty of
+  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+  GNU General Public License for more details.
+
+  You should have received a copy of the GNU General Public License
+  along with this program.  If not, see <http://www.gnu.org/licenses/>.
+
+  File change history is stored at: <https://github.com/mantidproject/mantid>
+  Code Documentation is available at: <http://doxygen.mantidproject.org>
+*/
+class MANTID_API_DLL SingleCountValidator : public MatrixWorkspaceValidator {
+public:
+  explicit SingleCountValidator(const bool &mustBeSingleCounts = true);
+
+  /// Gets the type of the validator
+  std::string getType() const { return "single_count"; }
+  /// Clone the current state
+  Kernel::IValidator_sptr clone() const override;
+
+private:
+  /// Check for validity
+  std::string checkValidity(const MatrixWorkspace_sptr &ws) const override;
+
+  /// A flag indicating whether this validator requires that the workspace be
+  /// contain only single counts or not
+  const bool m_mustBeSingleCount;
+};
+
+} // namespace API
+} // namespace Mantid
+
+#endif /* MANTID_API_SINGLECOUNTVALIDATOR_H_ */

Framework/API/inc/MantidAPI/WorkspaceProperty.h

@@ -104,6 +104,8 @@ public:
 
   std::string value() const override;
 
+  bool isValueSerializable() const override;
+
   std::string getDefault() const override;
 
   std::string setValue(const std::string &value) override;

Framework/API/inc/MantidAPI/WorkspaceProperty.tcc

@@ -139,6 +139,14 @@ template <typename TYPE> std::string WorkspaceProperty<TYPE>::value() const {
   return m_workspaceName;
 }
 
+/** Returns true if the workspace is in the ADS or there is none.
+ * @return true if the string returned by value() is valid
+ */
+template<typename TYPE>
+bool WorkspaceProperty<TYPE>::isValueSerializable() const {
+  return !m_workspaceName.empty() || !this->m_value;
+}
+
 /** Get the value the property was initialised with -its default value
 *  @return The default value
 */
@@ -158,16 +166,7 @@ std::string WorkspaceProperty<TYPE>::setValue(const std::string &value) {
   if (Kernel::PropertyWithValue<boost::shared_ptr<TYPE>>::autoTrim()) {
     boost::trim(m_workspaceName);
   }
-  // Try and get the workspace from the ADS, but don't worry if we can't
-  try {
-    Kernel::PropertyWithValue<boost::shared_ptr<TYPE>>::m_value =
-        AnalysisDataService::Instance().retrieveWS<TYPE>(m_workspaceName);
-  } catch (Kernel::Exception::NotFoundError &) {
-    // Set to null property if not found
-    this->clear();
-    // the workspace name is not reset here, however.
-  }
-
+  retrieveWorkspaceFromADS();
   return isValid();
 }
 
@@ -181,9 +180,8 @@ std::string WorkspaceProperty<TYPE>::setDataItem(
     const boost::shared_ptr<Kernel::DataItem> value) {
   boost::shared_ptr<TYPE> typed = boost::dynamic_pointer_cast<TYPE>(value);
   if (typed) {
-    std::string wsName = typed->getName();
-    if (this->direction() == Kernel::Direction::Input && !wsName.empty()) {
-      m_workspaceName = wsName;
+    if (this->direction() == Kernel::Direction::Input) {
+      m_workspaceName = typed->getName();
     }
     Kernel::PropertyWithValue<boost::shared_ptr<TYPE>>::m_value = typed;
   } else {
@@ -251,12 +249,14 @@ template <typename TYPE> std::string WorkspaceProperty<TYPE>::isValid() const {
   return Kernel::PropertyWithValue<boost::shared_ptr<TYPE>>::isValid();
 }
 
-/** Indicates if the object is still pointing to the same workspace, using the
-* workspace name
+/** Indicates if the object is still pointing to the same workspace
 *  @return true if the value is the same as the initial value or false
 * otherwise
 */
 template <typename TYPE> bool WorkspaceProperty<TYPE>::isDefault() const {
+  if (m_initialWSName.empty()) {
+    return m_workspaceName.empty() && !this->m_value;
+  }
   return m_initialWSName == m_workspaceName;
 }
 

Framework/API/src/Algorithm.cpp

@@ -91,7 +91,7 @@ Algorithm::Algorithm()
       m_log("Algorithm"), g_log(m_log), m_groupSize(0), m_executeAsync(nullptr),
       m_notificationCenter(nullptr), m_progressObserver(nullptr),
       m_isInitialized(false), m_isExecuted(false), m_isChildAlgorithm(false),
-      m_recordHistoryForChild(false), m_alwaysStoreInADS(false),
+      m_recordHistoryForChild(false), m_alwaysStoreInADS(true),
       m_runningAsync(false), m_running(false), m_rethrow(false),
       m_isAlgStartupLoggingEnabled(true), m_startChildProgress(0.),
       m_endChildProgress(0.), m_algorithmID(this), m_singleGroup(-1),
@@ -140,7 +140,10 @@ bool Algorithm::isChild() const { return m_isChildAlgorithm; }
  *  @param isChild :: True - the algorithm is a child algorithm.  False - this
  * is a full managed algorithm.
  */
-void Algorithm::setChild(const bool isChild) { m_isChildAlgorithm = isChild; }
+void Algorithm::setChild(const bool isChild) {
+  m_isChildAlgorithm = isChild;
+  this->setAlwaysStoreInADS(!isChild);
+}
 
 /**
  * Change the state of the history recording flag. Only applicable for
@@ -568,9 +571,8 @@ bool Algorithm::execute() {
         linkHistoryWithLastChild();
       }
 
-      // Put any output workspaces into the AnalysisDataService - if this is not
-      // a child algorithm
-      if (!isChild() || m_alwaysStoreInADS)
+      // Put the output workspaces into the AnalysisDataService - if requested
+      if (m_alwaysStoreInADS)
         this->store();
 
       // RJT, 19/3/08: Moved this up from below the catch blocks
@@ -897,6 +899,7 @@ void Algorithm::initializeFromProxy(const AlgorithmProxy &proxy) {
   setLoggingOffset(proxy.getLoggingOffset());
   setAlgStartupLogging(proxy.getAlgStartupLogging());
   setChild(proxy.isChild());
+  setAlwaysStoreInADS(proxy.getAlwaysStoreInADS());
 }
 
 /** Fills History, Algorithm History and Algorithm Parameters
@@ -1245,7 +1248,7 @@ bool Algorithm::doCallProcessGroups(
 
   if (completed) {
     // in the base processGroups each individual exec stores its outputs
-    if (!m_usingBaseProcessGroups && (!isChild() || m_alwaysStoreInADS))
+    if (!m_usingBaseProcessGroups && m_alwaysStoreInADS)
       this->store();
 
     // Get how long this algorithm took to run

Framework/API/src/AlgorithmProxy.cpp

@@ -22,7 +22,8 @@ AlgorithmProxy::AlgorithmProxy(Algorithm_sptr alg)
       m_categorySeparator(alg->categorySeparator()), m_alias(alg->alias()),
       m_summary(alg->summary()), m_version(alg->version()), m_alg(alg),
       m_isExecuted(), m_isLoggingEnabled(true), m_loggingOffset(0),
-      m_isAlgStartupLoggingEnabled(true), m_rethrow(false), m_isChild(false) {
+      m_isAlgStartupLoggingEnabled(true), m_rethrow(false), m_isChild(false),
+      m_setAlwaysStoreInADS(true) {
   if (!alg) {
     throw std::logic_error("Unable to create a proxy algorithm.");
   }
@@ -252,7 +253,7 @@ void AlgorithmProxy::createConcreteAlg(bool initOnly) {
 * Clean up when the real algorithm stops
 */
 void AlgorithmProxy::stopped() {
-  if (!isChild())
+  if (m_setAlwaysStoreInADS)
     dropWorkspaceReferences();
   m_isExecuted = m_alg->isExecuted();
   m_alg.reset();

Framework/API/src/DeprecatedAlgorithm.cpp

 #include "MantidAPI/DeprecatedAlgorithm.h"
 #include "MantidAPI/AlgorithmFactory.h"
-#include "MantidKernel/DateAndTimeHelpers.h"
-#include "MantidKernel/DateAndTimeHelpers.h"
 #include "MantidKernel/Logger.h"
+#include "MantidTypes/Core/DateAndTimeHelpers.h"
 #include <sstream>
 
 namespace Mantid {
@@ -43,7 +42,7 @@ void DeprecatedAlgorithm::deprecatedDate(const std::string &date) {
     // TODO warn people that it wasn't set
     return;
   }
-  if (!Kernel::DateAndTimeHelpers::stringIsISO8601(date)) {
+  if (!Types::Core::DateAndTimeHelpers::stringIsISO8601(date)) {
     // TODO warn people that it wasn't set
     return;
   }

Framework/API/src/ExperimentInfo.cpp

@@ -189,6 +189,14 @@ void checkDetectorInfoSize(const Instrument &instr,
 */
 void ExperimentInfo::setInstrument(const Instrument_const_sptr &instr) {
   m_spectrumInfoWrapper = nullptr;
+
+  // Detector IDs that were previously dropped because they were not part of the
+  // instrument may now suddenly be valid, so we have to reinitialize the
+  // detector grouping. Also the index corresponding to specific IDs may have
+  // changed.
+  if (sptr_instrument !=
+      (instr->isParametrized() ? instr->baseInstrument() : instr))
+    invalidateAllSpectrumDefinitions();
   if (instr->isParametrized()) {
     sptr_instrument = instr->baseInstrument();
     // We take a *copy* of the ParameterMap since we are modifying it by setting
@@ -200,12 +208,6 @@ void ExperimentInfo::setInstrument(const Instrument_const_sptr &instr) {
     m_parmap = boost::make_shared<ParameterMap>();
   }
   m_parmap->setInstrument(sptr_instrument.get());
-
-  // Detector IDs that were previously dropped because they were not part of the
-  // instrument may now suddenly be valid, so we have to reinitialize the
-  // detector grouping. Also the index corresponding to specific IDs may have
-  // changed.
-  invalidateAllSpectrumDefinitions();
 }
 
 /** Get a shared pointer to the parametrized instrument associated with this
@@ -484,6 +486,14 @@ void ExperimentInfo::setNumberOfDetectorGroups(const size_t count) const {
   m_spectrumInfoWrapper = nullptr;
 }
 
+/** Returns the number of detector groups.
+ *
+ * For MatrixWorkspace this is equal to getNumberHistograms() (after
+ *initialization). */
+size_t ExperimentInfo::numberOfDetectorGroups() const {
+  return m_spectrumDefinitionNeedsUpdate.size();
+}
+
 /** Sets the detector grouping for the spectrum with the given `index`.
  *
  * This method should not need to be called explicitly. Groupings are updated
@@ -491,16 +501,12 @@ void ExperimentInfo::setNumberOfDetectorGroups(const size_t count) const {
 void ExperimentInfo::setDetectorGrouping(
     const size_t index, const std::set<detid_t> &detIDs) const {
   SpectrumDefinition specDef;
-  // Wrap translation in check for detector count as an optimization of
-  // otherwise slow failures via exceptions.
-  if (detectorInfo().size() > 0) {
-    for (const auto detID : detIDs) {
-      try {
-        const size_t detIndex = detectorInfo().indexOf(detID);
-        specDef.add(detIndex);
-      } catch (std::out_of_range &) {
-        // Silently strip bad detector IDs
-      }
+  for (const auto detID : detIDs) {
+    try {
+      const size_t detIndex = detectorInfo().indexOf(detID);
+      specDef.add(detIndex);
+    } catch (std::out_of_range &) {
+      // Silently strip bad detector IDs
     }
   }
   m_spectrumInfo->setSpectrumDefinition(index, std::move(specDef));

Framework/API/src/IFunction.cpp

@@ -1397,14 +1397,18 @@ void IFunction::unfixParameter(const std::string &name) {
 /// @param isDefault :: If true fix them by default
 void IFunction::fixAll(bool isDefault) {
   for (size_t i = 0; i < nParams(); ++i) {
-    fix(i, isDefault);
+    if (isActive(i)) {
+      fix(i, isDefault);
+    }
   }
 }
 
 /// Free all parameters
 void IFunction::unfixAll() {
   for (size_t i = 0; i < nParams(); ++i) {
-    unfix(i);
+    if (isFixed(i)) {
+      unfix(i);
+    }
   }
 }
 

Framework/API/src/MatrixWorkspace.cpp

@@ -106,7 +106,7 @@ const Indexing::IndexInfo &MatrixWorkspace::indexInfo() const {
  *
  * Used for setting spectrum number and detector ID information of spectra */
 void MatrixWorkspace::setIndexInfo(const Indexing::IndexInfo &indexInfo) {
-  if (m_isInitialized && (indexInfo.storageMode() != storageMode()))
+  if (indexInfo.storageMode() != storageMode())
     throw std::invalid_argument("MatrixWorkspace::setIndexInfo: "
                                 "Parallel::StorageMode in IndexInfo does not "
                                 "match storage mode in workspace");
@@ -117,15 +117,12 @@ void MatrixWorkspace::setIndexInfo(const Indexing::IndexInfo &indexInfo) {
                                 "does not match number of histograms in "
                                 "workspace");
 
-  for (size_t i = 0; i < getNumberHistograms(); ++i) {
-    getSpectrum(i)
-        .setSpectrumNo(static_cast<specnum_t>(indexInfo.spectrumNumber(i)));
-  }
-  setStorageMode(indexInfo.storageMode());
-  *m_indexInfo = indexInfo;
+  m_indexInfo = Kernel::make_unique<Indexing::IndexInfo>(indexInfo);
   m_indexInfoNeedsUpdate = false;
   if (!m_indexInfo->spectrumDefinitions())
     buildDefaultSpectrumDefinitions();
+  // Fails if spectrum definitions contain invalid indices.
+  rebuildDetectorIDGroupings();
   // This sets the SpectrumDefinitions for the SpectrumInfo, which may seem
   // counterintuitive at first -- why would setting IndexInfo modify internals
   // of SpectrumInfo? However, logically it would not make sense to assign
@@ -141,10 +138,6 @@ void MatrixWorkspace::setIndexInfo(const Indexing::IndexInfo &indexInfo) {
   // are thus assigned by IndexInfo, which acts at a highler level and is
   // typically used at construction time of a workspace, i.e., there is no data
   // in histograms yet which would need to be regrouped.
-  // Fails if spectrum definitions contain invalid indices.
-  rebuildDetectorIDGroupings();
-  // Internally clears the flags that require spectrum definition updates (set
-  // by rebuildDetectorIDGrouping).
   setSpectrumDefinitions(m_indexInfo->spectrumDefinitions());
 }
 
@@ -244,8 +237,16 @@ void MatrixWorkspace::initialize(const std::size_t &NVectors,
 
 void MatrixWorkspace::initialize(const std::size_t &NVectors,
                                  const HistogramData::Histogram &histogram) {
+  Indexing::IndexInfo indices(NVectors);
+  // Empty SpectrumDefinitions to indicate no default mapping to detectors.
+  indices.setSpectrumDefinitions(std::vector<SpectrumDefinition>(NVectors));
+  return initialize(indices, histogram);
+}
+
+void MatrixWorkspace::initialize(const Indexing::IndexInfo &indexInfo,
+                                 const HistogramData::Histogram &histogram) {
   // Check validity of arguments
-  if (NVectors == 0 || histogram.x().empty()) {
+  if (indexInfo.size() == 0 || histogram.x().empty()) {
     throw std::out_of_range(
         "All arguments to init must be positive and non-zero");
   }
@@ -253,32 +254,16 @@ void MatrixWorkspace::initialize(const std::size_t &NVectors,
   // Bypass the initialization if the workspace has already been initialized.
   if (m_isInitialized)
     return;
-
-  setNumberOfDetectorGroups(NVectors);
-  m_indexInfo = Kernel::make_unique<Indexing::IndexInfo>(NVectors);
-
-  // Invoke init() method of the derived class inside a try/catch clause
-  try {
-    this->init(NVectors, histogram);
-  } catch (std::runtime_error &) {
-    throw;
-  }
+  setStorageMode(indexInfo.storageMode());
+  setNumberOfDetectorGroups(indexInfo.size());
+  init(histogram);
+  setIndexInfo(indexInfo);
 
   // Indicate that this workspace has been initialized to prevent duplicate
   // attempts.
   m_isInitialized = true;
 }
 
-void MatrixWorkspace::initialize(const Indexing::IndexInfo &indexInfo,
-                                 const HistogramData::Histogram &histogram) {
-  initialize(indexInfo.size(), histogram);
-  // Reopen initialization since setIndexInfo needs to disable some consistency
-  // checks that prevent setting an incompatible IndexInfo after initialization.
-  m_isInitialized = false;
-  setIndexInfo(indexInfo);
-  m_isInitialized = true;
-}
-
 //---------------------------------------------------------------------------------------
 /** Set the title of the workspace
  *
@@ -1967,13 +1952,18 @@ void MatrixWorkspace::buildDefaultSpectrumDefinitions() {
         "the number of spectra in the workspace is not equal to the number of "
         "detectors in the instrument.");
   std::vector<SpectrumDefinition> specDefs(m_indexInfo->size());
-  size_t specIndex = 0;
-  size_t globalSpecIndex = 0;
-  for (size_t detIndex = 0; detIndex < detInfo.size(); ++detIndex) {
-    for (size_t time = 0; time < detInfo.scanCount(detIndex); ++time) {
-      if (m_indexInfo->isOnThisPartition(
-              Indexing::GlobalSpectrumIndex(globalSpecIndex++)))
-        specDefs[specIndex++].add(detIndex, time);
+  if (!detInfo.isScanning() && (numberOfSpectra == m_indexInfo->size())) {
+    for (size_t i = 0; i < numberOfSpectra; ++i)
+      specDefs[i].add(i);
+  } else {
+    size_t specIndex = 0;
+    size_t globalSpecIndex = 0;
+    for (size_t detIndex = 0; detIndex < detInfo.size(); ++detIndex) {
+      for (size_t time = 0; time < detInfo.scanCount(detIndex); ++time) {
+        if (m_indexInfo->isOnThisPartition(
+                Indexing::GlobalSpectrumIndex(globalSpecIndex++)))
+          specDefs[specIndex++].add(detIndex, time);
+      }
     }
   }
   m_indexInfo->setSpectrumDefinitions(std::move(specDefs));
@@ -1983,25 +1973,37 @@ void MatrixWorkspace::rebuildDetectorIDGroupings() {
   const auto &detInfo = detectorInfo();
   const auto &allDetIDs = detInfo.detectorIDs();
   const auto &specDefs = m_indexInfo->spectrumDefinitions();
-  for (size_t i = 0; i < m_indexInfo->size(); ++i) {
+  const auto size = static_cast<int64_t>(m_indexInfo->size());
+  std::atomic<bool> parallelException{false};
+  std::string error;
+#pragma omp parallel for
+  for (int64_t i = 0; i < size; ++i) {
+    auto &spec = getSpectrum(i);
+    // Prevent setting flags that require spectrum definition updates
+    spec.setMatrixWorkspace(nullptr, i);
+    spec.setSpectrumNo(static_cast<specnum_t>(m_indexInfo->spectrumNumber(i)));
     std::set<detid_t> detIDs;
     for (const auto &index : (*specDefs)[i]) {
       const size_t detIndex = index.first;
       const size_t timeIndex = index.second;
-      if (detIndex >= allDetIDs.size())
-        throw std::invalid_argument("MatrixWorkspace: SpectrumDefinition "
-                                    "contains an out-of-range detector index, "
-                                    "i.e., the spectrum definition does not "
-                                    "match the instrument in the workspace.");
-      if (timeIndex >= detInfo.scanCount(detIndex))
-        throw std::invalid_argument(
-            "MatrixWorkspace: SpectrumDefinition contains an out-of-range time "
-            "index for a detector, i.e., the spectrum definition does not "
-            "match the instrument in the workspace.");
-      detIDs.insert(allDetIDs[detIndex]);
+      if (detIndex >= allDetIDs.size()) {
+        parallelException = true;
+        error = "MatrixWorkspace: SpectrumDefinition contains an out-of-range "
+                "detector index, i.e., the spectrum definition does not match "
+                "the instrument in the workspace.";
+      } else if (timeIndex >= detInfo.scanCount(detIndex)) {
+        parallelException = true;
+        error = "MatrixWorkspace: SpectrumDefinition contains an out-of-range "
+                "time index for a detector, i.e., the spectrum definition does "
+                "not match the instrument in the workspace.";
+      } else {
+        detIDs.insert(allDetIDs[detIndex]);
+      }
     }
-    getSpectrum(i).setDetectorIDs(std::move(detIDs));
+    spec.setDetectorIDs(std::move(detIDs));
   }
+  if (parallelException)
+    throw std::invalid_argument(error);
 }
 
 } // namespace API

Framework/API/src/SingleCountValidator.cpp

+#include "MantidAPI/SingleCountValidator.h"
+
+namespace Mantid {
+namespace API {
+
+/** Constructor
+ *
+ *  @param mustBeSingleCount :: Flag indicating whether the check is that a
+ *  workspace should contain single counts only (true, default) or should not
+ *  contain single counts (false).
+ */
+SingleCountValidator::SingleCountValidator(const bool &mustBeSingleCount)
+    : MatrixWorkspaceValidator(), m_mustBeSingleCount(mustBeSingleCount) {}
+
+/// Clone the current state
+Kernel::IValidator_sptr SingleCountValidator::clone() const {
+  return boost::make_shared<SingleCountValidator>(*this);
+}
+
+/** Checks if the workspace contains a single counts when it should not and
+ * vice-versa. For perofrmance reasons this takes the first spectrum size only,
+ * instead of relying on MatrixWorkspace::blocksize().
+ *  @param ws The workspace to validate
+ *  @return A user level description if a problem exists, otherwise an empty
+ * string
+ */
+std::string
+SingleCountValidator::checkValidity(const MatrixWorkspace_sptr &ws) const {
+  auto blockSize = ws->histogram(0).size();
+
+  if (m_mustBeSingleCount) {
+    if (blockSize == 1)
+      return "";
+    else