Refs #13905. Added CrystalStructure to API::Sample

It's very similar to the way OrientedLattice is handled, except a unique_ptr is used to store the object.

Framework/API/inc/MantidAPI/Sample.h

@@ -15,6 +15,7 @@ namespace Mantid {
 //------------------------------------------------------------------------------
 namespace Geometry {
 class OrientedLattice;
+class CrystalStructure;
 }
 
 namespace API {
@@ -103,6 +104,14 @@ public:
   bool hasOrientedLattice() const;
   //@}
 
+  /** @name Access the sample's crystal structure */
+  //@{
+  const Geometry::CrystalStructure &getCrystalStructure() const;
+  void setCrystalStructure(const Geometry::CrystalStructure &newCrystalStructure);
+  bool hasCrystalStructure() const;
+  void clearCrystalStructure();
+  //@}
+
   // Required for SANS work until we define a proper
   // sample object from the raw file information
   /**@name Legacy functions */
@@ -137,6 +146,9 @@ private:
   /// Pointer to the OrientedLattice of the sample, NULL if not set.
   Geometry::OrientedLattice *m_lattice;
 
+  /// CrystalStructure of the sample
+  std::unique_ptr<Geometry::CrystalStructure> m_crystalStructure;
+
   /// Vector of child samples
   std::vector<boost::shared_ptr<Sample>> m_samples;
 

Framework/API/src/Sample.cpp

@@ -4,6 +4,7 @@
 #include "MantidAPI/Sample.h"
 #include "MantidAPI/SampleEnvironment.h"
 #include "MantidGeometry/IComponent.h"
+#include "MantidGeometry/Crystal/CrystalStructure.h"
 #include "MantidGeometry/Crystal/OrientedLattice.h"
 #include "MantidGeometry/Objects/ShapeFactory.h"
 #include "MantidKernel/Strings.h"
@@ -22,8 +23,9 @@ using Geometry::ShapeFactory;
  * Default constructor. Required for cow_ptr.
  */
 Sample::Sample()
-    : m_name(), m_shape(), m_environment(), m_lattice(NULL), m_samples(),
-      m_geom_id(0), m_thick(0.0), m_height(0.0), m_width(0.0) {}
+    : m_name(), m_shape(), m_environment(), m_lattice(NULL),
+      m_crystalStructure(), m_samples(), m_geom_id(0), m_thick(0.0),
+      m_height(0.0), m_width(0.0) {}
 
 /**
  * Copy constructor
@@ -31,11 +33,16 @@ Sample::Sample()
  */
 Sample::Sample(const Sample &copy)
     : m_name(copy.m_name), m_shape(copy.m_shape),
-      m_environment(copy.m_environment), m_lattice(NULL),
+      m_environment(copy.m_environment), m_lattice(NULL), 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 = new OrientedLattice(copy.getOrientedLattice());
+
+  if (copy.hasCrystalStructure()) {
+    m_crystalStructure.reset(
+        new Geometry::CrystalStructure(copy.getCrystalStructure()));
+  }
 }
 
 /// Destructor
@@ -64,6 +71,12 @@ Sample &Sample::operator=(const Sample &rhs) {
   else
     m_lattice = NULL;
 
+  m_crystalStructure.reset();
+  if (rhs.hasCrystalStructure()) {
+    m_crystalStructure.reset(
+        new Geometry::CrystalStructure(rhs.getCrystalStructure()));
+  }
+
   return *this;
 }
 
@@ -161,6 +174,29 @@ void Sample::setOrientedLattice(OrientedLattice *latt) {
 /** @return true if the sample has an OrientedLattice  */
 bool Sample::hasOrientedLattice() const { return (m_lattice != NULL); }
 
+const Geometry::CrystalStructure &Sample::getCrystalStructure() const {
+  if (!hasCrystalStructure()) {
+    throw std::runtime_error(
+        "Sample::getCrystalStructure - No CrystalStructure has been defined.");
+  }
+
+  return *m_crystalStructure;
+}
+
+/// Resets the internal pointer to the new CrystalStructure (it's copied).
+void Sample::setCrystalStructure(
+    const Geometry::CrystalStructure &newCrystalStructure) {
+  m_crystalStructure.reset(new Geometry::CrystalStructure(newCrystalStructure));
+}
+
+/// Returns true if the sample actually holds a CrystalStructure.
+bool Sample::hasCrystalStructure() const {
+  return m_crystalStructure.operator bool();
+}
+
+/// Destroys the internally stored CrystalStructure-object.
+void Sample::clearCrystalStructure() { m_crystalStructure.reset(); }
+
 /**
  * Set the geometry flag that is specfied in the raw file within the SPB_STRUCT
  * 1 = cylinder, 2 = flat plate, 3 = disc, 4 = single crystal

Framework/API/test/SampleTest.h

@@ -3,6 +3,7 @@
 
 #include "MantidAPI/Sample.h"
 #include "MantidAPI/SampleEnvironment.h"
+#include "MantidGeometry/Crystal/CrystalStructure.h"
 #include "MantidGeometry/Crystal/OrientedLattice.h"
 #include "MantidKernel/Exception.h"
 #include "MantidTestHelpers/ComponentCreationHelper.h"
@@ -199,6 +200,57 @@ public:
     delete latticeA;
   }
 
+  void test_setCrystalStructure() {
+    Sample sample;
+    TS_ASSERT(!sample.hasCrystalStructure());
+    TS_ASSERT_THROWS(sample.getCrystalStructure(), std::runtime_error);
+
+    CrystalStructure structure("3 4 5 90 90 90", "C m m m",
+                               "Fe 0.12 0.23 0.121");
+
+    TS_ASSERT_THROWS_NOTHING(sample.setCrystalStructure(structure));
+    TS_ASSERT(sample.hasCrystalStructure());
+    CrystalStructure fromSample = sample.getCrystalStructure();
+
+    TS_ASSERT(fromSample.spaceGroup());
+    TS_ASSERT_EQUALS(fromSample.spaceGroup()->hmSymbol(), "C m m m");
+  }
+
+  void test_clearCrystalStructure() {
+    Sample sample;
+    TS_ASSERT(!sample.hasCrystalStructure());
+    TS_ASSERT_THROWS(sample.getCrystalStructure(), std::runtime_error);
+
+    CrystalStructure structure("3 4 5 90 90 90", "C m m m",
+                               "Fe 0.12 0.23 0.121");
+    sample.setCrystalStructure(structure);
+    TS_ASSERT(sample.hasCrystalStructure());
+
+    TS_ASSERT_THROWS_NOTHING(sample.clearCrystalStructure());
+    TS_ASSERT(!sample.hasCrystalStructure());
+  }
+
+  void test_crystalStructureCopyConstructorAndAssignment() {
+      Sample sampleA;
+
+      CrystalStructure structure("3 4 5 90 90 90", "C m m m",
+                                 "Fe 0.12 0.23 0.121");
+      sampleA.setCrystalStructure(structure);
+      TS_ASSERT(sampleA.hasCrystalStructure());
+
+      Sample sampleB = sampleA;
+      TS_ASSERT(sampleB.hasCrystalStructure());
+
+      CrystalStructure fromA = sampleA.getCrystalStructure();
+      CrystalStructure fromB = sampleB.getCrystalStructure();
+      TS_ASSERT_EQUALS(fromA.spaceGroup()->hmSymbol(), fromB.spaceGroup()->hmSymbol());
+
+      Sample sampleC(sampleA);
+
+      CrystalStructure fromC = sampleC.getCrystalStructure();
+      TS_ASSERT_EQUALS(fromA.spaceGroup()->hmSymbol(), fromC.spaceGroup()->hmSymbol());
+  }
+
   void test_Material_Returns_The_Correct_Value() {
     Material vanBlock("vanBlock",
                       Mantid::PhysicalConstants::getNeutronAtom(23, 0), 0.072);