diff --git a/Framework/API/inc/MantidAPI/Sample.h b/Framework/API/inc/MantidAPI/Sample.h
index a64532cd7e97dbef4e04d3d4ff2e5a2d5d5250fc..c921348c9fb3b773881edbc6024074a1d8f55d66 100644
--- a/Framework/API/inc/MantidAPI/Sample.h
+++ b/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;
diff --git a/Framework/API/src/Sample.cpp b/Framework/API/src/Sample.cpp
index b472d32a98ffbdc69f43152c13b2c43a5c8e5342..dc6137e704235f5f6e5580b7e400310e068c97c7 100644
--- a/Framework/API/src/Sample.cpp
+++ b/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 ©)
: 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
diff --git a/Framework/API/test/SampleTest.h b/Framework/API/test/SampleTest.h
index ba20d5cf7b0e0db6ce23d31c7b4d9e06c046c47d..6e90959ee3d8faa92803c1062adedc31a5643535 100644
--- a/Framework/API/test/SampleTest.h
+++ b/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);