Add support for multiple oriented lattices to Sample API

Framework/API/inc/MantidAPI/Sample.h

@@ -85,6 +85,11 @@ class MANTID_API_DLL Sample {
   /// orientation
   void setOrientedLattice(std::unique_ptr<Geometry::OrientedLattice> lattice);
   bool hasOrientedLattice() const;
+
+  void addOrientedLattice(std::unique_ptr<Geometry::OrientedLattice> lattice);
+  void setOrientedLattices(std::vector<std::shared_ptr<Geometry::OrientedLattice>> lattices);
+  std::vector<std::shared_ptr<Geometry::OrientedLattice>> &getOrientedLattices();
+  const std::vector<std::shared_ptr<Geometry::OrientedLattice>> &getOrientedLattices() const;
   //@}
 
   /** @name Access the sample's crystal structure */
@@ -129,8 +134,8 @@ class MANTID_API_DLL Sample {
   Geometry::IObject_sptr m_shape;
   /// An owned pointer to the SampleEnvironment object
   std::shared_ptr<Geometry::SampleEnvironment> m_environment;
-  /// Pointer to the OrientedLattice of the sample, NULL if not set.
-  std::unique_ptr<Geometry::OrientedLattice> m_lattice;
+  /// Vector of oriented lattices
+  std::vector<std::shared_ptr<Geometry::OrientedLattice>> m_lattices;
 
   /// CrystalStructure of the sample
   std::unique_ptr<Geometry::CrystalStructure> m_crystalStructure;

Framework/API/src/Sample.cpp

@@ -28,19 +28,19 @@ using Geometry::ShapeFactory;
  * Default constructor. Required for cow_ptr.
  */
 Sample::Sample()
-    : m_name(), m_shape(ShapeFactory().createShape("")), m_environment(), m_lattice(nullptr), m_crystalStructure(),
+    : m_name(), m_shape(ShapeFactory().createShape("")), m_environment(), m_lattices(), m_crystalStructure(),
       m_samples(), m_geom_id(0), m_thick(0.0), m_height(0.0), m_width(0.0) {}
 
 /**
  * Copy constructor
  *  @param copy :: const reference to the sample object
  */
 Sample::Sample(const Sample &copy)
-    : m_name(copy.m_name), m_shape(copy.m_shape), m_environment(copy.m_environment), m_lattice(nullptr),
-      m_crystalStructure(), m_samples(copy.m_samples), m_geom_id(copy.m_geom_id), m_thick(copy.m_thick),
-      m_height(copy.m_height), m_width(copy.m_width) {
-  if (copy.m_lattice)
-    m_lattice = std::make_unique<OrientedLattice>(copy.getOrientedLattice());
+    : m_name(copy.m_name), m_shape(copy.m_shape), m_environment(copy.m_environment), m_lattices(), m_crystalStructure(),
+      m_samples(copy.m_samples), m_geom_id(copy.m_geom_id), m_thick(copy.m_thick), m_height(copy.m_height),
+      m_width(copy.m_width) {
+  std::transform(copy.m_lattices.begin(), copy.m_lattices.end(), std::back_inserter(m_lattices),
+                 [](const auto &lattice) { return std::make_shared<Geometry::OrientedLattice>(*lattice); });
 
   if (copy.hasCrystalStructure()) {
     m_crystalStructure = std::make_unique<Geometry::CrystalStructure>(copy.getCrystalStructure());
@@ -66,10 +66,9 @@ Sample &Sample::operator=(const Sample &rhs) {
   m_thick = rhs.m_thick;
   m_height = rhs.m_height;
   m_width = rhs.m_width;
-  if (rhs.m_lattice)
-    m_lattice = std::make_unique<OrientedLattice>(rhs.getOrientedLattice());
-  else
-    m_lattice.reset(nullptr);
+  m_lattices = std::vector<std::shared_ptr<Geometry::OrientedLattice>>();
+  std::transform(rhs.m_lattices.begin(), rhs.m_lattices.end(), std::back_inserter(m_lattices),
+                 [](const auto &lattice) { return std::make_shared<Geometry::OrientedLattice>(*lattice); });
 
   m_crystalStructure.reset();
   if (rhs.hasCrystalStructure()) {
@@ -152,31 +151,62 @@ void Sample::setEnvironment(std::shared_ptr<SampleEnvironment> env) { m_environm
  * @throw std::runtime_error If the OrientedLattice has not been defined
  */
 const OrientedLattice &Sample::getOrientedLattice() const {
-  if (!m_lattice) {
+  if (m_lattices.empty()) {
     throw std::runtime_error("Sample::getOrientedLattice - No OrientedLattice has been defined.");
   }
-  return *m_lattice;
+  return *(m_lattices[0]);
 }
 
 /** Return a reference to the OrientedLattice of this sample
  * @return A reference to a OrientedLattice object
  * @throw std::runtime_error If the OrientedLattice has not been defined
  */
 OrientedLattice &Sample::getOrientedLattice() {
-  if (!m_lattice) {
+  if (m_lattices.empty()) {
     throw std::runtime_error("Sample::getOrientedLattice - No OrientedLattice has been defined.");
   }
-  return *m_lattice;
+  return *(m_lattices[0]);
 }
 
 /** Attach an OrientedLattice onto this sample
  *
  * @param lattice :: A pointer to a OrientedLattice.
  */
-void Sample::setOrientedLattice(std::unique_ptr<Geometry::OrientedLattice> lattice) { m_lattice = std::move(lattice); }
+void Sample::setOrientedLattice(std::unique_ptr<Geometry::OrientedLattice> lattice) {
+  m_lattices.clear();
+  if (lattice) {
+    m_lattices.push_back(std::move(lattice));
+  }
+}
 
 /** @return true if the sample has an OrientedLattice  */
-bool Sample::hasOrientedLattice() const { return (m_lattice != nullptr); }
+bool Sample::hasOrientedLattice() const { return !(m_lattices.empty()); }
+
+void Sample::addOrientedLattice(std::unique_ptr<Geometry::OrientedLattice> lattice) {
+  if (lattice) {
+    m_lattices.push_back(std::move(lattice));
+  }
+}
+
+void Sample::setOrientedLattices(std::vector<std::shared_ptr<Geometry::OrientedLattice>> lattices) {
+  m_lattices = std::move(lattices);
+}
+
+std::vector<std::shared_ptr<Geometry::OrientedLattice>> &Sample::getOrientedLattices() {
+  if (m_lattices.empty()) {
+    throw std::runtime_error("Sample::getOrientedLattices - No OrientedLattice has been defined.");
+  }
+
+  return m_lattices;
+}
+
+const std::vector<std::shared_ptr<Geometry::OrientedLattice>> &Sample::getOrientedLattices() const {
+  if (m_lattices.empty()) {
+    throw std::runtime_error("Sample::getOrientedLattices - No OrientedLattice has been defined.");
+  }
+
+  return m_lattices;
+}
 
 const Geometry::CrystalStructure &Sample::getCrystalStructure() const {
   if (!hasCrystalStructure()) {
@@ -305,7 +335,7 @@ void Sample::saveNexus(::NeXus::File *file, const std::string &group) const {
   // OrientedLattice
   if (hasOrientedLattice()) {
     file->writeData("num_oriented_lattice", 1);
-    m_lattice->saveNexus(file, "oriented_lattice");
+    m_lattices[0]->saveNexus(file, "oriented_lattice");
   } else
     file->writeData("num_oriented_lattice", 0);
 
@@ -383,8 +413,9 @@ int Sample::loadNexus(::NeXus::File *file, const std::string &group) {
     int num_oriented_lattice;
     file->readData("num_oriented_lattice", num_oriented_lattice);
     if (num_oriented_lattice > 0) {
-      m_lattice = std::make_unique<OrientedLattice>();
-      m_lattice->loadNexus(file, "oriented_lattice");
+      std::unique_ptr<Geometry::OrientedLattice> lattice = std::make_unique<Geometry::OrientedLattice>();
+      lattice->loadNexus(file, "oriented_lattice");
+      setOrientedLattice(std::move(lattice));
     }
   }
 
@@ -405,19 +436,22 @@ int Sample::loadNexus(::NeXus::File *file, const std::string &group) {
 /**
  * Delete the oriented lattice.
  */
-void Sample::clearOrientedLattice() {
-  if (m_lattice) {
-    m_lattice.reset(nullptr);
-  }
-}
+void Sample::clearOrientedLattice() { m_lattices.clear(); }
 
 bool Sample::operator==(const Sample &other) const {
-  if (m_samples.size() != other.m_samples.size())
+  if (m_samples.size() != other.m_samples.size() || m_lattices.size() != other.m_lattices.size())
     return false;
+
   for (size_t i = 0; i < m_samples.size(); ++i) {
     if (*m_samples[i] != *other.m_samples[i])
       return false;
   }
+
+  for (size_t i = 0; i < m_lattices.size(); ++i) {
+    if (*m_lattices[i] != *other.m_lattices[i])
+      return false;
+  }
+
   auto compare = [](const auto &a, const auto &b, auto call_on) {
     // both null or both not null
     if (bool(a) ^ bool(b))
@@ -427,7 +461,7 @@ bool Sample::operator==(const Sample &other) const {
     else
       return true;
   };
-  return *m_lattice == *other.m_lattice && this->m_name == other.m_name && this->m_height == other.m_height &&
+  return m_lattices == other.m_lattices && this->m_name == other.m_name && this->m_height == other.m_height &&
          this->m_width == other.m_width && this->m_thick == other.m_thick && m_geom_id == other.m_geom_id &&
          compare(m_environment, other.m_environment, [](const auto &x) { return x->name(); }) &&
          compare(m_shape, other.m_shape, [](const auto &x) { return x->shape(); }) &&

Framework/PythonInterface/mantid/api/src/Exports/Sample.cpp

@@ -35,7 +35,10 @@ void export_Sample() {
       .def("getName", &Sample::getName, return_value_policy<copy_const_reference>(), arg("self"),
            "Returns the string name of the sample")
       .def("getOrientedLattice", (const OrientedLattice &(Sample::*)() const) & Sample::getOrientedLattice, arg("self"),
-           return_value_policy<reference_existing_object>(), "Get the oriented lattice for this sample")
+           return_value_policy<reference_existing_object>(), "Get the first oriented lattice for this sample")
+      .def("getOrientedLattices",
+           (const std::vector<std::shared_ptr<OrientedLattice>> &(Sample::*)() const) & Sample::getOrientedLattices,
+           return_value_policy<reference_existing_object>(), "Get the oriented lattices for this sample")
       .def("hasOrientedLattice", &Sample::hasOrientedLattice, arg("self"),
            "Returns True if this sample has an oriented lattice, false "
            "otherwise")

buildconfig/CMake/CppCheck_Suppressions.txt.in

@@ -362,8 +362,8 @@ constVariablePointer:${CMAKE_SOURCE_DIR}/Framework/API/src/Run.cpp:302
 constVariablePointer:${CMAKE_SOURCE_DIR}/Framework/API/src/Run.cpp:668
 constVariablePointer:${CMAKE_SOURCE_DIR}/Framework/API/src/Run.cpp:701
 uselessOverride:${CMAKE_SOURCE_DIR}/Framework/Geometry/inc/MantidGeometry/Crystal/BraggScatterer.h:71
-knownConditionTrueFalse:${CMAKE_SOURCE_DIR}/Framework/API/src/Sample.cpp:338
-knownConditionTrueFalse:${CMAKE_SOURCE_DIR}/Framework/API/src/Sample.cpp:347
+knownConditionTrueFalse:${CMAKE_SOURCE_DIR}/Framework/API/src/Sample.cpp:368
+knownConditionTrueFalse:${CMAKE_SOURCE_DIR}/Framework/API/src/Sample.cpp:377
 constVariableReference:${CMAKE_SOURCE_DIR}/Framework/API/src/ScriptBuilder.cpp:209
 constVariableReference:${CMAKE_SOURCE_DIR}/Framework/API/src/MultiPeriodGroupWorker.cpp:91
 constParameterPointer:${CMAKE_SOURCE_DIR}/Framework/API/src/MultiPeriodGroupWorker.cpp:151
@@ -919,7 +919,7 @@ passedByValue:${CMAKE_SOURCE_DIR}/Framework/PythonInterface/mantid/api/src/Expor
 passedByValue:${CMAKE_SOURCE_DIR}/Framework/PythonInterface/mantid/api/src/Exports/IPeak.cpp:36
 passedByValue:${CMAKE_SOURCE_DIR}/Framework/PythonInterface/mantid/api/src/Exports/IPeak.cpp:41
 passedByValue:${CMAKE_SOURCE_DIR}/Framework/PythonInterface/mantid/api/src/Exports/IPeak.cpp:46
-syntaxError:${CMAKE_SOURCE_DIR}/Framework/PythonInterface/mantid/api/src/Exports/Sample.cpp:81
+syntaxError:${CMAKE_SOURCE_DIR}/Framework/PythonInterface/mantid/api/src/Exports/Sample.cpp:84
 syntaxError:${CMAKE_SOURCE_DIR}/Framework/PythonInterface/mantid/api/src/Exports/Run.cpp:251
 unknownMacro:${CMAKE_SOURCE_DIR}/Framework/PythonInterface/mantid/api/src/Exports/WorkspaceFactory.cpp:58
 unknownMacro:${CMAKE_SOURCE_DIR}/Framework/PythonInterface/mantid/api/src/Exports/IFunction.cpp:90