Allow Determination of Workspace Order from Output of PolarizationCorrectionWildes

Framework/Algorithms/inc/MantidAlgorithms/PolarizationCorrectionWildes.h

@@ -29,6 +29,7 @@ class MANTID_ALGORITHMS_DLL PolarizationCorrectionWildes final : public API::Alg
   int version() const override;
   const std::string category() const override;
   const std::string summary() const override;
+  const std::vector<std::string> seeAlso() const override;
 
 private:
   /// A convenience set of workspaces corresponding flipper configurations.
@@ -64,6 +65,9 @@ class MANTID_ALGORITHMS_DLL PolarizationCorrectionWildes final : public API::Alg
   void threeInputsSolve01(WorkspaceMap &inputs, const EfficiencyMap &efficiencies);
   void threeInputsSolve10(WorkspaceMap &inputs, const EfficiencyMap &efficiencies);
   void twoInputsSolve01And10(WorkspaceMap &fullInputs, const WorkspaceMap &inputs, const EfficiencyMap &efficiencies);
+  void addSpinStateOutput(std::vector<std::string> &names, const std::string &spinStateOrder,
+                          const std::string &baseName, const API::MatrixWorkspace_sptr &ws,
+                          const std::string &spinState);
 };
 } // namespace Algorithms
 } // namespace Mantid

Framework/Algorithms/inc/MantidAlgorithms/PolarizationCorrections/PolarizationCorrectionsHelpers.h

@@ -21,4 +21,32 @@ MANTID_ALGORITHMS_DLL std::optional<size_t> indexOfWorkspaceForSpinState(const s
                                                                          std::string targetSpinState);
 MANTID_ALGORITHMS_DLL std::vector<std::string> splitSpinStateString(const std::string &spinStates);
 } // namespace PolarizationCorrectionsHelpers
+
+namespace FlipperConfigurations {
+auto constexpr OFF_ON = "01";
+auto constexpr ON_OFF = "10";
+auto constexpr OFF_OFF = "00";
+auto constexpr ON_ON = "11";
+auto constexpr OFF = "0";
+auto constexpr ON = "1";
+} // namespace FlipperConfigurations
+
+namespace SpinStateConfigurationsFredrikze {
+auto constexpr PARA_ANTI = "pa";
+auto constexpr ANTI_PARA = "ap";
+auto constexpr PARA_PARA = "pp";
+auto constexpr ANTI_ANTI = "aa";
+auto constexpr PARA = "p";
+auto constexpr ANTI = "a";
+} // namespace SpinStateConfigurationsFredrikze
+
+namespace SpinStateConfigurationsWildes {
+auto constexpr MINUS_PLUS = "-+";
+auto constexpr PLUS_MINUS = "+-";
+auto constexpr MINUS_MINUS = "--";
+auto constexpr PLUS_PLUS = "++";
+auto constexpr MINUS = "-";
+auto constexpr PLUS = "+";
+} // namespace SpinStateConfigurationsWildes
+
 } // namespace Mantid::Algorithms

Framework/Algorithms/inc/MantidAlgorithms/PolarizationCorrections/SpinStateValidator.h

@@ -24,7 +24,8 @@ particular ordering.
 */
 class MANTID_ALGORITHMS_DLL SpinStateValidator : public Kernel::TypedValidator<std::string> {
 public:
-  SpinStateValidator(std::unordered_set<int> allowedNumbersOfSpins, const bool acceptSingleStates = false);
+  SpinStateValidator(std::unordered_set<int> allowedNumbersOfSpins, const bool acceptSingleStates = false,
+                     const char paraIndicator = '0', const char antiIndicator = '1', const bool optional = false);
   Kernel::IValidator_sptr clone() const override;
 
   static const std::string ZERO_ONE;
@@ -34,6 +35,13 @@ class MANTID_ALGORITHMS_DLL SpinStateValidator : public Kernel::TypedValidator<s
   static const std::string ZERO;
   static const std::string ONE;
 
+  static const std::string MINUS_PLUS;
+  static const std::string PLUS_MINUS;
+  static const std::string MINUS_MINUS;
+  static const std::string PLUS_PLUS;
+  static const std::string MINUS;
+  static const std::string PLUS;
+
   static bool anyOfIsInSet(const std::vector<std::string> &anyOf, const std::unordered_set<std::string> &set);
   static bool setContains(const std::unordered_set<std::string> &set, const std::string &s) {
     return set.find(s) != set.cend();
@@ -42,6 +50,11 @@ class MANTID_ALGORITHMS_DLL SpinStateValidator : public Kernel::TypedValidator<s
 private:
   std::string checkValidity(const std::string &input) const override;
   std::unordered_set<int> m_allowedNumbersOfSpins = {1, 2, 3, 4};
+  const std::unordered_set<std::string> getAllowedPairStates() const;
+  const std::unordered_set<std::string> getAllowedSingleStates() const;
   bool m_acceptSingleStates = false;
+  const std::string m_para;
+  const std::string m_anti;
+  bool m_optional = false;
 };
-} // namespace Mantid::Algorithms
+} // namespace Mantid::Algorithms

Framework/Algorithms/inc/MantidAlgorithms/PolarizationEfficiencyCor.h

@@ -22,7 +22,9 @@ class MANTID_ALGORITHMS_DLL PolarizationEfficiencyCor final : public API::Algori
 public:
   const std::string name() const override;
   int version() const override;
-  const std::vector<std::string> seeAlso() const override { return {"PolarizationCorrectionFredrikze"}; }
+  const std::vector<std::string> seeAlso() const override {
+    return {"PolarizationCorrectionWildes", "PolarizationCorrectionFredrikze"};
+  }
   const std::string category() const override;
   const std::string summary() const override;
 

Framework/Algorithms/src/PolarizationCorrectionWildes.cpp

@@ -25,22 +25,12 @@ namespace {
 /// Property names.
 namespace Prop {
 static const std::string FLIPPERS{"Flippers"};
+static const std::string SPIN_STATES{"SpinStates"};
 static const std::string EFFICIENCIES{"Efficiencies"};
 static const std::string INPUT_WS{"InputWorkspaces"};
 static const std::string OUTPUT_WS{"OutputWorkspace"};
 } // namespace Prop
 
-/// Flipper configurations.
-namespace Flippers {
-using namespace Mantid::Algorithms;
-static const std::string Off{SpinStateValidator::ZERO};
-static const std::string OffOff{SpinStateValidator::ZERO_ZERO};
-static const std::string OffOn{SpinStateValidator::ZERO_ONE};
-static const std::string On{SpinStateValidator::ONE};
-static const std::string OnOff{SpinStateValidator::ONE_ZERO};
-static const std::string OnOn{SpinStateValidator::ONE_ONE};
-} // namespace Flippers
-
 /**
  * Throw if given ws is nullptr.
  * @param ws a workspace to check
@@ -313,6 +303,9 @@ const std::string PolarizationCorrectionWildes::summary() const {
          "and analyzer efficiencies.";
 }
 
+/// Algorithm's related algorithms. @see Algorithm::seeAlso
+const std::vector<std::string> PolarizationCorrectionWildes::seeAlso() const { return {"PolarizationEfficiencyCor"}; }
+
 /**
  * Count the non-nullptr workspaces
  * @return the count on non-nullptr workspaces.
@@ -333,10 +326,14 @@ void PolarizationCorrectionWildes::init() {
       std::make_unique<API::WorkspaceProperty<API::WorkspaceGroup>>(Prop::OUTPUT_WS, "", Kernel::Direction::Output),
       "A group of polarization efficiency corrected workspaces.");
 
-  const auto spinStateValidator = std::make_shared<SpinStateValidator>(std::unordered_set<int>{1, 2, 3, 4}, true);
+  const auto flipperConfigValidator = std::make_shared<SpinStateValidator>(std::unordered_set<int>{1, 2, 3, 4}, true);
   declareProperty(Prop::FLIPPERS,
-                  Flippers::OffOff + ", " + Flippers::OffOn + ", " + Flippers::OnOff + ", " + Flippers::OnOn,
-                  spinStateValidator, "Flipper configurations of the input workspaces.");
+                  std::string(FlipperConfigurations::OFF_OFF) + ", " + FlipperConfigurations::OFF_ON + ", " +
+                      FlipperConfigurations::ON_OFF + ", " + FlipperConfigurations::ON_ON,
+                  flipperConfigValidator, "Flipper configurations of the input workspaces.");
+  const auto spinStateValidator =
+      std::make_shared<SpinStateValidator>(std::unordered_set<int>{0, 1, 2, 4}, true, '+', '-', true);
+  declareProperty(Prop::SPIN_STATES, "", spinStateValidator, "The order of the spin states in the output workspace.");
   declareProperty(
       std::make_unique<API::WorkspaceProperty<API::MatrixWorkspace>>(Prop::EFFICIENCIES, "", Kernel::Direction::Input),
       "A workspace containing the efficiency factors P1, P2, F1 and F2 as "
@@ -406,12 +403,28 @@ std::map<std::string, std::string> PolarizationCorrectionWildes::validateInputs(
     }
   }
   const std::vector<std::string> inputs = getProperty(Prop::INPUT_WS);
-  const std::string flipperProperty = getProperty(Prop::FLIPPERS);
-  const auto flipperCount = PolarizationCorrectionsHelpers::splitSpinStateString(flipperProperty).size();
+  const auto flipperConfig = PolarizationCorrectionsHelpers::splitSpinStateString(getPropertyValue(Prop::FLIPPERS));
+  const auto flipperCount = flipperConfig.size();
   if (inputs.size() != flipperCount) {
     issues[Prop::FLIPPERS] = "The number of flipper configurations (" + std::to_string(flipperCount) +
                              ") does not match the number of input workspaces (" + std::to_string(inputs.size()) + ")";
   }
+  // SpinStates checks.
+  const auto spinStates = PolarizationCorrectionsHelpers::splitSpinStateString(getPropertyValue(Prop::SPIN_STATES));
+  if (inputs.size() == 1 && !spinStates.empty()) {
+    issues[Prop::SPIN_STATES] = "Output workspace order cannot be set for direct beam calculations.";
+  } else if (!spinStates.empty()) {
+    if (flipperConfig.front().size() == 1 && spinStates.size() != 2) {
+      issues[Prop::SPIN_STATES] =
+          "Incorrect number of workspaces in output configuration: " + std::to_string(spinStates.size()) +
+          ". Only two output workspaces are produced when an analyzer is not used.";
+    }
+    if (flipperConfig.front().size() == 2 && spinStates.size() != 4) {
+      issues[Prop::SPIN_STATES] =
+          "Incorrect number of workspaces in output configuration: " + std::to_string(spinStates.size()) +
+          ". Four output workspaces are produced by the corrections.";
+    }
+  }
   return issues;
 }
 
@@ -434,16 +447,16 @@ void PolarizationCorrectionWildes::checkConsistentNumberHistograms(const Workspa
     }
   };
   if (inputs.mmWS) {
-    checkNHist(inputs.mmWS, Flippers::OnOn);
+    checkNHist(inputs.mmWS, FlipperConfigurations::ON_ON);
   }
   if (inputs.mpWS) {
-    checkNHist(inputs.mpWS, Flippers::OnOff);
+    checkNHist(inputs.mpWS, FlipperConfigurations::ON_OFF);
   }
   if (inputs.pmWS) {
-    checkNHist(inputs.pmWS, Flippers::OffOn);
+    checkNHist(inputs.pmWS, FlipperConfigurations::OFF_ON);
   }
   if (inputs.ppWS) {
-    checkNHist(inputs.ppWS, Flippers::OffOff);
+    checkNHist(inputs.ppWS, FlipperConfigurations::OFF_OFF);
   }
 }
 
@@ -480,16 +493,16 @@ void PolarizationCorrectionWildes::checkConsistentX(const WorkspaceMap &inputs,
     }
   };
   if (inputs.mmWS) {
-    checkWS(inputs.mmWS, Flippers::OnOn);
+    checkWS(inputs.mmWS, FlipperConfigurations::ON_ON);
   }
   if (inputs.mpWS) {
-    checkWS(inputs.mpWS, Flippers::OnOff);
+    checkWS(inputs.mpWS, FlipperConfigurations::ON_OFF);
   }
   if (inputs.pmWS) {
-    checkWS(inputs.pmWS, Flippers::OffOn);
+    checkWS(inputs.pmWS, FlipperConfigurations::OFF_ON);
   }
   if (inputs.ppWS) {
-    checkWS(inputs.ppWS, Flippers::OffOff);
+    checkWS(inputs.ppWS, FlipperConfigurations::OFF_OFF);
   }
 }
 
@@ -501,24 +514,26 @@ void PolarizationCorrectionWildes::checkConsistentX(const WorkspaceMap &inputs,
  * @return a group workspace
  */
 API::WorkspaceGroup_sptr PolarizationCorrectionWildes::groupOutput(const WorkspaceMap &outputs) {
-  const std::string outWSName = getProperty(Prop::OUTPUT_WS);
+  const auto &outWSName = getPropertyValue(Prop::OUTPUT_WS);
+  auto spinStateOrder = getPropertyValue(Prop::SPIN_STATES);
   std::vector<std::string> names;
+  if (!spinStateOrder.empty()) {
+    names.resize(PolarizationCorrectionsHelpers::splitSpinStateString(spinStateOrder).size());
+  }
+
   if (outputs.ppWS) {
-    names.emplace_back(outWSName + "_++");
-    API::AnalysisDataService::Instance().addOrReplace(names.back(), outputs.ppWS);
+    addSpinStateOutput(names, spinStateOrder, outWSName, outputs.ppWS, SpinStateConfigurationsWildes::PLUS_PLUS);
   }
   if (outputs.pmWS) {
-    names.emplace_back(outWSName + "_+-");
-    API::AnalysisDataService::Instance().addOrReplace(names.back(), outputs.pmWS);
+    addSpinStateOutput(names, spinStateOrder, outWSName, outputs.pmWS, SpinStateConfigurationsWildes::PLUS_MINUS);
   }
   if (outputs.mpWS) {
-    names.emplace_back(outWSName + "_-+");
-    API::AnalysisDataService::Instance().addOrReplace(names.back(), outputs.mpWS);
+    addSpinStateOutput(names, spinStateOrder, outWSName, outputs.mpWS, SpinStateConfigurationsWildes::MINUS_PLUS);
   }
   if (outputs.mmWS) {
-    names.emplace_back(outWSName + "_--");
-    API::AnalysisDataService::Instance().addOrReplace(names.back(), outputs.mmWS);
+    addSpinStateOutput(names, spinStateOrder, outWSName, outputs.mmWS, SpinStateConfigurationsWildes::MINUS_MINUS);
   }
+
   auto group = createChildAlgorithm("GroupWorkspaces");
   group->initialize();
   group->setProperty("InputWorkspaces", names);
@@ -528,6 +543,34 @@ API::WorkspaceGroup_sptr PolarizationCorrectionWildes::groupOutput(const Workspa
   return outWS;
 }
 
+/**
+ * Add an output name in the correct position in the vector and to the ADS.
+ * @param names A list of the names of the workspaces the algorithm has generated.
+ * @param spinStateOrder The order the output should be in.
+ * @param baseName The base name for the output workspaces ("BASENAME_SPINSTATE" e.g "OUTNAME_+-")
+ * @param ws The workspace to add to the vector and ADS.
+ * @param spinState The spin state the workspace represents.
+ */
+void PolarizationCorrectionWildes::addSpinStateOutput(std::vector<std::string> &names,
+                                                      const std::string &spinStateOrder, const std::string &baseName,
+                                                      const API::MatrixWorkspace_sptr &ws,
+                                                      const std::string &spinState) {
+  if (spinStateOrder.empty()) {
+    names.emplace_back(baseName + "_" + spinState);
+    API::AnalysisDataService::Instance().addOrReplace(names.back(), ws);
+  } else {
+    const auto &maybeIndex = PolarizationCorrectionsHelpers::indexOfWorkspaceForSpinState(
+        PolarizationCorrectionsHelpers::splitSpinStateString(spinStateOrder), spinState);
+    if (!maybeIndex.has_value()) {
+      throw std::invalid_argument("Required spin state (" + spinState + ") not found in spin state order (" +
+                                  spinStateOrder + ").");
+    }
+    const auto index = maybeIndex.value();
+    names[index] = baseName + "_" + spinState;
+    API::AnalysisDataService::Instance().addOrReplace(names[index], ws);
+  }
+}
+
 /**
  * Make a convenience access object to the efficiency factors.
  * @return an EfficiencyMap object
@@ -562,7 +605,7 @@ PolarizationCorrectionWildes::EfficiencyMap PolarizationCorrectionWildes::effici
 PolarizationCorrectionWildes::WorkspaceMap
 PolarizationCorrectionWildes::directBeamCorrections(const WorkspaceMap &inputs, const EfficiencyMap &efficiencies) {
   using namespace boost::math;
-  checkInputExists(inputs.ppWS, Flippers::Off);
+  checkInputExists(inputs.ppWS, FlipperConfigurations::OFF);
   WorkspaceMap outputs;
   outputs.ppWS = createWorkspaceWithHistory(inputs.ppWS);
   const size_t nHisto = inputs.ppWS->getNumberHistograms();
@@ -599,8 +642,8 @@ PolarizationCorrectionWildes::directBeamCorrections(const WorkspaceMap &inputs,
 PolarizationCorrectionWildes::WorkspaceMap
 PolarizationCorrectionWildes::analyzerlessCorrections(const WorkspaceMap &inputs, const EfficiencyMap &efficiencies) {
   using namespace boost::math;
-  checkInputExists(inputs.mmWS, Flippers::On);
-  checkInputExists(inputs.ppWS, Flippers::Off);
+  checkInputExists(inputs.mmWS, FlipperConfigurations::ON);
+  checkInputExists(inputs.ppWS, FlipperConfigurations::OFF);
   WorkspaceMap outputs;
   outputs.mmWS = createWorkspaceWithHistory(inputs.mmWS);
   outputs.ppWS = createWorkspaceWithHistory(inputs.ppWS);
@@ -663,8 +706,8 @@ PolarizationCorrectionWildes::analyzerlessCorrections(const WorkspaceMap &inputs
 PolarizationCorrectionWildes::WorkspaceMap
 PolarizationCorrectionWildes::twoInputCorrections(const WorkspaceMap &inputs, const EfficiencyMap &efficiencies) {
   using namespace boost::math;
-  checkInputExists(inputs.mmWS, Flippers::OnOn);
-  checkInputExists(inputs.ppWS, Flippers::OffOff);
+  checkInputExists(inputs.mmWS, FlipperConfigurations::ON_ON);
+  checkInputExists(inputs.ppWS, FlipperConfigurations::OFF_OFF);
   WorkspaceMap fullInputs = inputs;
   fullInputs.mpWS = createWorkspaceWithHistory(inputs.mmWS);
   fullInputs.pmWS = createWorkspaceWithHistory(inputs.ppWS);
@@ -684,13 +727,13 @@ PolarizationCorrectionWildes::twoInputCorrections(const WorkspaceMap &inputs, co
 PolarizationCorrectionWildes::WorkspaceMap
 PolarizationCorrectionWildes::threeInputCorrections(const WorkspaceMap &inputs, const EfficiencyMap &efficiencies) {
   WorkspaceMap fullInputs = inputs;
-  checkInputExists(inputs.mmWS, Flippers::OnOn);
-  checkInputExists(inputs.ppWS, Flippers::OffOff);
+  checkInputExists(inputs.mmWS, FlipperConfigurations::ON_ON);
+  checkInputExists(inputs.ppWS, FlipperConfigurations::OFF_OFF);
   if (!inputs.mpWS) {
-    checkInputExists(inputs.pmWS, Flippers::OffOn);
+    checkInputExists(inputs.pmWS, FlipperConfigurations::OFF_ON);
     threeInputsSolve10(fullInputs, efficiencies);
   } else {
-    checkInputExists(inputs.mpWS, Flippers::OnOff);
+    checkInputExists(inputs.mpWS, FlipperConfigurations::ON_OFF);
     threeInputsSolve01(fullInputs, efficiencies);
   }
   return fullCorrections(fullInputs, efficiencies);
@@ -707,10 +750,10 @@ PolarizationCorrectionWildes::threeInputCorrections(const WorkspaceMap &inputs,
 PolarizationCorrectionWildes::WorkspaceMap
 PolarizationCorrectionWildes::fullCorrections(const WorkspaceMap &inputs, const EfficiencyMap &efficiencies) {
   using namespace boost::math;
-  checkInputExists(inputs.mmWS, Flippers::OnOn);
-  checkInputExists(inputs.mpWS, Flippers::OnOff);
-  checkInputExists(inputs.pmWS, Flippers::OffOn);
-  checkInputExists(inputs.ppWS, Flippers::OffOff);
+  checkInputExists(inputs.mmWS, FlipperConfigurations::ON_ON);
+  checkInputExists(inputs.mpWS, FlipperConfigurations::ON_OFF);
+  checkInputExists(inputs.pmWS, FlipperConfigurations::OFF_ON);
+  checkInputExists(inputs.ppWS, FlipperConfigurations::OFF_OFF);
   WorkspaceMap outputs;
   outputs.mmWS = createWorkspaceWithHistory(inputs.mmWS);
   outputs.mpWS = createWorkspaceWithHistory(inputs.mpWS);
@@ -777,13 +820,13 @@ PolarizationCorrectionWildes::mapInputsToDirections(const std::vector<std::strin
       throw std::runtime_error("One of the input workspaces doesn't seem to be a MatrixWorkspace.");
     }
     const auto &f = flippers[i];
-    if (f == Flippers::OnOn || f == Flippers::On) {
+    if (f == FlipperConfigurations::ON_ON || f == FlipperConfigurations::ON) {
       inputs.mmWS = ws;
-    } else if (f == Flippers::OnOff) {
+    } else if (f == FlipperConfigurations::ON_OFF) {
       inputs.mpWS = ws;
-    } else if (f == Flippers::OffOn) {
+    } else if (f == FlipperConfigurations::OFF_ON) {
       inputs.pmWS = ws;
-    } else if (f == Flippers::OffOff || f == Flippers::Off) {
+    } else if (f == FlipperConfigurations::OFF_OFF || f == FlipperConfigurations::OFF) {
       inputs.ppWS = ws;
     } else {
       throw std::runtime_error(std::string{"Unknown entry in "} + Prop::FLIPPERS);