diff --git a/Code/Mantid/API/inc/MantidAPI/Sample.h b/Code/Mantid/API/inc/MantidAPI/Sample.h
index 192845244bc923fea1cd8547bd40161b753fbe7d..5f17b262e082214a8fa4c6152b2bc774ea616b32 100644
--- a/Code/Mantid/API/inc/MantidAPI/Sample.h
+++ b/Code/Mantid/API/inc/MantidAPI/Sample.h
@@ -1,97 +1,147 @@
#ifndef MANTID_API_SAMPLE_H_
#define MANTID_API_SAMPLE_H_
-//----------------------------------------------------------------------
+//-----------------------------------------------------------------------------
// Includes
-//----------------------------------------------------------------------
+//------------------------------------------------------------------------------
+#include "DllExport.h"
+#include "MantidGeometry/V3D.h"
+#include "MantidGeometry/Quat.h"
#include "MantidGeometry/Objects/Object.h"
+#include "MantidGeometry/Objects/Material.h"
namespace Mantid
{
-namespace API
-{
-/** This class stores information about the sample used in a particular experimental run,
- and some of the run parameters.
- This is mainly garnered from logfiles.
+ //-----------------------------------------------------------------------------
+ // Geometry forward declarations
+ //------------------------------------------------------------------------------
+ namespace Geometry
+ {
+ class IComponent;
+ }
- @author Russell Taylor, Tessella Support Services plc
- @date 26/11/2007
+ namespace API
+ {
+ //-----------------------------------------------------------------------------
+ // API forward declarations
+ //------------------------------------------------------------------------------
+ class SampleEnvironment;
- Copyright © 2007-2010 ISIS Rutherford Appleton Laboratory & NScD Oak Ridge National Laboratory
+ /**
- This file is part of Mantid.
+ This class stores information about the sample used in particular
+ run. It is a type of ObjComponent meaning it has a shape, a position
+ and a material.
- 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.
+ @author Russell Taylor, Tessella plc
+ @author Martyn Gigg, Tessella plc
+ @date 26/11/2007
+
+ Copyright © 2007-2010 ISIS Rutherford Appleton Laboratory & NScD Oak Ridge National Laboratory
+
+ 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://svn.mantidproject.org/mantid/trunk/Code/Mantid>.
+ Code Documentation is available at: <http://doxygen.mantidproject.org>
+ */
+ class EXPORT_OPT_MANTID_API Sample
+ {
+ public:
+ /// Default constructor (required for cow_ptr)
+ Sample();
+ /// Copy constructor.
+ Sample(const Sample& copy);
+ /// Private assignment operator.
+ Sample& operator=(const Sample& rhs);
- 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.
+ /// Returns the name of the sample
+ const std::string & getName() const;
+ /// Set the name of the sample
+ void setName(const std::string & name);
+ /// Return the sample shape
+ const Geometry::Object& getShape() const;
+ /// Update the shape of the object
+ void setShape(const Geometry::Object& shape);
- You should have received a copy of the GNU General Public License
- along with this program. If not, see <http://www.gnu.org/licenses/>.
+ /** @name Access the environment information */
+ //@{
+ /// Get a reference to the sample's environment
+ const SampleEnvironment & getEnvironment() const;
+ /// Set the environment used to contain the sample
+ void setEnvironment(SampleEnvironment * env);
+ //@}
- File change history is stored at: <https://svn.mantidproject.org/mantid/trunk/Code/Mantid>.
- Code Documentation is available at: <http://doxygen.mantidproject.org>
-*/
-class DLLExport Sample
-{
-public:
- /// Default constructor
- Sample();
- /// Virtual destructor
- virtual ~Sample();
+ /** @name Position and rotation information. */
+ //@
+ /// Returns the absolute position of the sample
+ Geometry::V3D getPos() const;
+ /// Returns the absolute rotation of the sample
+ Geometry::Quat getRotation() const;
+ /// Attach the sample to a position defined by the given component.
+ /// There is no transfer of ownership.
+ void attachToPosition(const Geometry::IComponent *const positionComp);
+ //@}
- /// Set the name of the sample
- void setName( const std::string &name );
- /// Returns the name of the sample
- const std::string& getName() const;
- /// Set the geometrical shape of the sample
- void setShapeObject(const Geometry::Object & sample_shape);
- /// Returns the geometrical shape of the sample
- const Geometry::Object& getShapeObject() const;
+ // Required for SANS work until we define a proper
+ // sample object from the raw file information
+ /**@name Legacy functions */
+ //@{
+ /// Sets the geometry flag
+ void setGeometryFlag(int geom_id);
+ /// Returns the geometry flag
+ int getGeometryFlag() const;
+ /// Sets the thickness
+ void setThickness(double thick);
+ /// Returns the thickness
+ double getThickness() const;
+ /// Sets the height
+ void setHeight(double height);
+ /// Returns the height
+ double getHeight() const;
+ /// Sets the width
+ void setWidth(double width);
+ /// Returns the width
+ double getWidth() const;
+ //@}
- /// Sets the geometry flag
- void setGeometryFlag(int geom_id);
- /// Returns the geometry flag
- int getGeometryFlag() const;
- /// Sets the thickness
- void setThickness(double thick);
- /// Returns the thickness
- double getThickness() const;
- /// Sets the height
- void setHeight(double height);
- /// Returns the height
- double getHeight() const;
- /// Sets the width
- void setWidth(double width);
- /// Returns the width
- double getWidth() const;
-
- /// Copy constructor.
- Sample(const Sample& copy);
- /// Copy assignment operator.
- const Sample& operator=(const Sample& rhs);
+ private:
+ /// The sample name
+ std::string m_name;
+ /// The sample shape object
+ Geometry::Object m_shape;
+ /// The sample composition
+ Geometry::Material m_material;
+ /// An owned pointer to the SampleEnvironment object
+ boost::shared_ptr<SampleEnvironment> m_environment;
-private:
- /// The name for the sample
- std::string m_name;
- /// The sample shape object
- Geometry::Object m_sample_shape;
- /// The sample geometry flag
- int m_geom_id;
- /// The sample thickness from the SPB_STRUCT in the raw file
- double m_thick;
- /// The sample height from the SPB_STRUCT in the raw file
- double m_height;
- /// The sample width from the SPB_STRUCT in the raw file
- double m_width;
-};
+ /// A pointer to the component that is identified as the sample
+ /// position, not owned.
+ Geometry::IComponent const * m_positionComp;
+
+ /// The sample geometry flag
+ int m_geom_id;
+ /// The sample thickness from the SPB_STRUCT in the raw file
+ double m_thick;
+ /// The sample height from the SPB_STRUCT in the raw file
+ double m_height;
+ /// The sample width from the SPB_STRUCT in the raw file
+ double m_width;
+ };
-} // namespace API
+ } // namespace API
} // namespace Mantid
#endif /*MANTID_API_SAMPLE_H_*/
diff --git a/Code/Mantid/API/inc/MantidAPI/SampleEnvironment.h b/Code/Mantid/API/inc/MantidAPI/SampleEnvironment.h
new file mode 100644
index 0000000000000000000000000000000000000000..39a69b4a0d95ae791da197747ce908b60d650b45
--- /dev/null
+++ b/Code/Mantid/API/inc/MantidAPI/SampleEnvironment.h
@@ -0,0 +1,67 @@
+#ifndef MANTID_API_SAMPLEENVIRONMENT_H_
+#define MANTID_API_SAMPLEENVIRONMENT_H_
+
+//------------------------------------------------------------------------------
+// Includes
+//------------------------------------------------------------------------------
+#include "DllExport.h"
+#include "MantidGeometry/Instrument/CompAssembly.h"
+
+namespace Mantid
+{
+ namespace API
+ {
+ /**
+ This class stores details regarding the sample environment that was used during
+ a specific run. It is implemented as a type of CompAssembly so that enviroment kits
+ consisting of objects made from different materials can be constructed easily.
+
+ @author Martyn Gigg, Tessella plc
+ @date 23/11/2010
+
+ Copyright © 2007-2010 ISIS Rutherford Appleton Laboratory & NScD Oak Ridge National Laboratory
+
+ 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://svn.mantidproject.org/mantid/trunk/Code/Mantid>.
+ Code Documentation is available at: <http://doxygen.mantidproject.org>
+ */
+ class EXPORT_OPT_MANTID_API SampleEnvironment : public Geometry::CompAssembly
+ {
+ public:
+ /// Constructor defining the name of the environment
+ SampleEnvironment(const std::string & name);
+ /// Copy constructor
+ SampleEnvironment(const SampleEnvironment& original);
+ /// Clone the assembly
+ virtual Geometry::IComponent* clone() const;
+ /// Type of object
+ virtual std::string type() const {return "SampleEnvironment"; }
+
+ /// Override add a component to the assembly so that we can only add components that
+ /// have a physical shape
+ int add(IComponent* comp);
+
+ private:
+ /// Default constructor
+ SampleEnvironment();
+ /// Assignment operator
+ SampleEnvironment& operator=(const SampleEnvironment&);
+ };
+ }
+}
+
+#endif // MANTID_API_SAMPLEENVIRONMENT_H_
diff --git a/Code/Mantid/API/src/Sample.cpp b/Code/Mantid/API/src/Sample.cpp
index a975be00310db11be28fb50352446b62f8853343..ab77cc40651edc884787eba3b70fa0fe0dce08c0 100644
--- a/Code/Mantid/API/src/Sample.cpp
+++ b/Code/Mantid/API/src/Sample.cpp
@@ -2,156 +2,239 @@
// Includes
//----------------------------------------------------------------------
#include "MantidAPI/Sample.h"
+#include "MantidAPI/SampleEnvironment.h"
+#include "MantidGeometry/IComponent.h"
namespace Mantid
{
-namespace API
-{
-
-/// Constructor
-Sample::Sample() :
- m_name(), m_sample_shape(), 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_sample_shape(copy.m_sample_shape), m_geom_id(copy.m_geom_id),
- m_thick(copy.m_thick), m_height(copy.m_height), m_width(copy.m_width)
-{
-}
-/** assignment operator
- * @param rhs const reference to the sample object
- * @return copy of sample object
- */
- const Sample& Sample::operator=(const Sample&rhs)
-{
- if (this == &rhs) return *this;
- m_name = rhs.m_name;
- m_sample_shape = rhs.m_sample_shape;
- m_geom_id = rhs.m_geom_id;
- m_thick = rhs.m_thick;
- m_height = rhs.m_height;
- m_width = rhs.m_width;
- return *this;
-}
+ namespace API
+ {
+
+ using Geometry::Object;
+ using Geometry::Material;
+ using Geometry::IComponent;
+ using Geometry::V3D;
+ using Geometry::Quat;
+
+ /**
+ * Default constructor
+ */
+ Sample::Sample() :
+ m_name(), m_shape(), m_material(), m_environment(), m_positionComp(NULL),
+ 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_material(copy.m_material),
+ m_environment(copy.m_environment), m_positionComp(copy.m_positionComp),
+ m_geom_id(copy.m_geom_id), m_thick(copy.m_thick), m_height(copy.m_height),
+ m_width(copy.m_width)
+ {
+ }
+
+ /** Assignment operator
+ * @param rhs const reference to the sample object
+ * @return A reference to this object, which will have the same
+ * state as the argument
+ */
+ Sample& Sample::operator=(const Sample&rhs)
+ {
+ if (this == &rhs) return *this;
+ m_name = rhs.m_name;
+ m_shape = rhs.m_shape;
+ m_material = rhs.m_material;
+ m_environment = rhs.m_environment;
+ m_positionComp = rhs.m_positionComp;
+ m_geom_id = rhs.m_geom_id;
+ m_thick = rhs.m_thick;
+ m_height = rhs.m_height;
+ m_width = rhs.m_width;
+ return *this;
+ }
-/// Destructor
-Sample::~Sample()
-{
-}
-
-/** Set the name of the sample
- * @param name The name to assign
- */
-void Sample::setName( const std::string &name )
-{
- m_name = name;
-}
-
-/** Gets the name of the sample
- * @return The name of the sample
- */
-const std::string& Sample::getName() const
-{
- return m_name;
-}
-
-/**
- * Set the object that describes the sample shape
- * @param sample_shape The shape object
- */
-void Sample::setShapeObject(const Geometry::Object & sample_shape)
-{
- m_sample_shape = sample_shape;
-}
-
-/**
- * Get a pointer to the sample shape object
- * @returns A shared pointer to the sample object
- */
-const Geometry::Object& Sample::getShapeObject() const
-{
- return m_sample_shape;
-}
-
-/**
- * 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
- * @param geom_id The flag for the geometry
- */
-void Sample::setGeometryFlag(int geom_id)
-{
- m_geom_id = geom_id;
-}
-
-/**
- * Get the geometry flag that is specified in the raw file within the SPB_STRUCT
- * 1 = cylinder, 2 = flat plate, 3 = disc, 4 = single crystal
- * @returns The flag for the sample geometry
- */
-int Sample::getGeometryFlag() const
-{
- return m_geom_id;
-}
-
-/**
- * Set the thickness value
- * @param thick The parameter e_thick in the SPB_STRUCT
- */
-void Sample::setThickness(double thick)
-{
- m_thick = thick;
-}
-
-/**
- * Get the thickness value
- * @returns The parameter thickness parameter
- */
-double Sample::getThickness() const
-{
- return m_thick;
-}
-
-/**
- * Set the height value
- * @param height The parameter e_height in the SPB_STRUCT
- */
-void Sample::setHeight(double height)
-{
- m_height = height;
-}
-
-/**
- * Get the height value
- * @returns The parameter height parameter
- */
-double Sample::getHeight() const
-{
- return m_height;
-}
-
-/**
- * Set the width value
- * @param width The parameter e_width in the SPB_STRUCT
- */
-void Sample::setWidth(double width)
-{
- m_width = width;
-}
-
-/**
- * Get the height value
- * @returns The parameter height parameter
- */
-double Sample::getWidth() const
-{
- return m_width;
-}
-
-}
+ /**
+ * Returns the name of the sample
+ * @returns The name of this sample
+ */
+ const std::string & Sample::getName() const
+ {
+ return m_name;
+ }
+
+ /**
+ * Update the name of the sample
+ * @param name The name of the sample
+ */
+ void Sample::setName(const std::string & name)
+ {
+ m_name = name;
+ }
+
+ /**
+ * Get a pointer to the sample shape object
+ * @returns A reference to the object describing the shape
+ */
+ const Object& Sample::getShape() const
+ {
+ return m_shape;
+ }
+
+ /**
+ * Set the object that describes the sample shape
+ * @param object The object describing the shape
+ * @throws An std::invalid_argument error if the object does
+ * not have a valid shape
+ */
+ void Sample::setShape(const Object & object)
+ {
+ if( object.hasValidShape() )
+ {
+ m_shape = object;
+ }
+ else
+ {
+ throw std::invalid_argument("Sample::setShape - Object has an invalid shape.");
+ }
+ }
+
+ /**
+ * Return a reference to the sample environment that this sample is attached to
+ * @returns A const reference to a SampleEnvironment object
+ * @throws std::runtime_error If the environment has not been defined
+ */
+ const SampleEnvironment & Sample::getEnvironment() const
+ {
+ if( !m_environment )
+ {
+ throw std::runtime_error("Sample::getEnvironment - No sample enviroment has been defined.");
+ }
+ return *m_environment;
+ }
+
+ /**
+ * Attach an environment oto this sample
+ * @param env A pointer to a created sample environment. This takes
+ * ownership of the object.
+ */
+ void Sample::setEnvironment(SampleEnvironment * env)
+ {
+ m_environment = boost::shared_ptr<SampleEnvironment>(env);
+ }
+
+ /**
+ * Returns the absolute position of the sample
+ * @returns A V3D object containing the absolute position of the sample
+ */
+ V3D Sample::getPos() const
+ {
+ if( !m_positionComp )
+ {
+ throw std::runtime_error("Sample::getPos - Position component not defined.");
+ }
+ return m_positionComp->getPos();
+ }
+
+ /**
+ * Returns the absolute rotation of the sample
+ * @returns A Quaternion containin the absolute rotation of the sample
+ */
+ Quat Sample::getRotation() const
+ {
+ if( !m_positionComp )
+ {
+ throw std::runtime_error("Sample::getRoations - Position component not defined.");
+ }
+ return m_positionComp->getRotation();
+ }
+
+ /**
+ * Attach the sample to a position defined by the given component.
+ * @param positionComp The component defining the sample position
+ */
+ void Sample::attachToPosition(const Geometry::IComponent * const positionComp)
+ {
+ m_positionComp = positionComp;
+ }
+
+ /**
+ * 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
+ * @param geom_id The flag for the geometry
+ */
+ void Sample::setGeometryFlag(int geom_id)
+ {
+ m_geom_id = geom_id;
+ }
+
+ /**
+ * Get the geometry flag that is specified in the raw file within the SPB_STRUCT
+ * 1 = cylinder, 2 = flat plate, 3 = disc, 4 = single crystal
+ * @returns The flag for the sample geometry
+ */
+ int Sample::getGeometryFlag() const
+ {
+ return m_geom_id;
+ }
+
+ /**
+ * Set the thickness value
+ * @param thick The parameter e_thick in the SPB_STRUCT
+ */
+ void Sample::setThickness(double thick)
+ {
+ m_thick = thick;
+ }
+
+ /**
+ * Get the thickness value
+ * @returns The parameter thickness parameter
+ */
+ double Sample::getThickness() const
+ {
+ return m_thick;
+ }
+
+ /**
+ * Set the height value
+ * @param height The parameter e_height in the SPB_STRUCT
+ */
+ void Sample::setHeight(double height)
+ {
+ m_height = height;
+ }
+
+ /**
+ * Get the height value
+ * @returns The parameter height parameter
+ */
+ double Sample::getHeight() const
+ {
+ return m_height;
+ }
+
+ /**
+ * Set the width value
+ * @param width The parameter e_width in the SPB_STRUCT
+ */
+ void Sample::setWidth(double width)
+ {
+ m_width = width;
+ }
+
+ /**
+ * Get the height value
+ * @returns The parameter height parameter
+ */
+ double Sample::getWidth() const
+ {
+ return m_width;
+ }
+
+ }
}
diff --git a/Code/Mantid/API/src/SampleEnvironment.cpp b/Code/Mantid/API/src/SampleEnvironment.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..0b2d34d639b3841e9ed459fd025aba79634d2715
--- /dev/null
+++ b/Code/Mantid/API/src/SampleEnvironment.cpp
@@ -0,0 +1,77 @@
+//------------------------------------------------------------------------------
+// Includes
+//------------------------------------------------------------------------------
+#include "MantidAPI/SampleEnvironment.h"
+#include "MantidGeometry/IObjComponent.h"
+#include "MantidGeometry/Objects/Object.h"
+
+namespace Mantid
+{
+ namespace API
+ {
+
+ using Geometry::IComponent;
+ using Geometry::IObjComponent;
+
+ //------------------------------------------------------------------------------
+ // Public methods
+ //------------------------------------------------------------------------------
+
+ /**
+ * Constructor specifying a name for the environment
+ * @param name A name for the environment kit
+ */
+ SampleEnvironment::SampleEnvironment(const std::string & name) :
+ CompAssembly(name, NULL)
+ {
+ }
+
+ /**
+ * Copy constructor
+ * @param original The object whose state is to be copied.
+ */
+ SampleEnvironment::SampleEnvironment(const SampleEnvironment & original) :
+ CompAssembly(original)
+ {
+ }
+
+ /**
+ * Clone the environment assembly
+ * @returns A pointer to the clone object
+ */
+ Geometry::IComponent* SampleEnvironment::clone() const
+ {
+ return new SampleEnvironment(*this);
+ }
+
+ /**
+ * Override the add method so that we can only add physical components that
+ * have a defined shape, i.e. an ObjComponent with a valid shape
+ * @param comp A pointer to the phyiscal component. This object will take
+ * ownership of the pointer
+ * @returns The number of items within the assembly, after this component has
+ * been added
+ */
+ int SampleEnvironment::add(IComponent * comp)
+ {
+ // Check if this is a component with a shape
+ IObjComponent * physicalComp = dynamic_cast<IObjComponent*>(comp);
+ if( !physicalComp )
+ {
+ throw std::invalid_argument("CompAssembly::add - Invalid component, it must implement "
+ "the IObjComponent interface");
+ }
+ if( physicalComp->shape() && physicalComp->shape()->hasValidShape() )
+ {
+ // Accept this component
+ return CompAssembly::add(comp);
+ }
+ else
+ {
+ throw std::invalid_argument("CompAssembly::add - Component does not have a defined shape.");
+ }
+ }
+
+ }
+
+}
diff --git a/Code/Mantid/API/test/SampleEnvironmentTest.h b/Code/Mantid/API/test/SampleEnvironmentTest.h
new file mode 100644
index 0000000000000000000000000000000000000000..6679d05491cb8bf5920bc2ab04a750563364298d
--- /dev/null
+++ b/Code/Mantid/API/test/SampleEnvironmentTest.h
@@ -0,0 +1,52 @@
+#ifndef TESTSAMPLEENVIRONMENT_H_
+#define TESTSAMPLEENVIRONMENT_H_
+
+#include <cxxtest/TestSuite.h>
+#include "MantidAPI/SampleEnvironment.h"
+#include "MantidGeometry/Instrument/Component.h"
+#include "../../Geometry/test/ComponentCreationHelpers.hh"
+
+using Mantid::API::SampleEnvironment;
+using namespace Mantid::Geometry;
+
+class SampleEnvironmentTest : public CxxTest::TestSuite
+{
+
+public:
+
+ void test_That_Constructor_Giving_Name_Creates_The_Correct_Name()
+ {
+ SampleEnvironment kit("TestKit");
+ TS_ASSERT_EQUALS(kit.getName(), "TestKit");
+ }
+
+ void test_That_Type_Is_SampleEnvironment()
+ {
+ SampleEnvironment kit("kit1");
+ TS_ASSERT_EQUALS(kit.type(), "SampleEnvironment");
+ }
+
+ void test_That_Adding_A_Component_Without_A_Shape_Throws_Invalid_Argument()
+ {
+ Component *part = new Component("part");
+ SampleEnvironment kit("TestKit");
+ TS_ASSERT_THROWS(kit.add(part), std::invalid_argument);
+ }
+
+ void test_That_Adding_Valid_Components_Gives_The_Correct_Number_Of_Elements_In_The_Environment()
+ {
+ ObjComponent *physicalObject = ComponentCreationHelper::createSingleObjectComponent();
+ SampleEnvironment kit("TestKit");
+
+ int numElements(0);
+ TS_ASSERT_THROWS_NOTHING(numElements = kit.add(physicalObject));
+ TS_ASSERT_EQUALS(numElements, 1);
+ }
+
+
+
+};
+
+
+
+#endif // TESTSAMPLEENVIRONMENT_H_
diff --git a/Code/Mantid/API/test/SampleTest.h b/Code/Mantid/API/test/SampleTest.h
index bfc75f781ae47f290caa6e35fbd9290d453ce56d..f5de3863f2ac9b3aeb66971e9ba82e4b97347840 100644
--- a/Code/Mantid/API/test/SampleTest.h
+++ b/Code/Mantid/API/test/SampleTest.h
@@ -5,23 +5,21 @@
#include "MantidAPI/Sample.h"
#include "MantidKernel/Exception.h"
-#include "MantidGeometry/Objects/ShapeFactory.h"
-#include "Poco/DOM/DOMParser.h"
-#include "Poco/DOM/Document.h"
-#include "Poco/DOM/Element.h"
-#include "Poco/Path.h"
-#include "Poco/File.h"
+#include "MantidAPI/SampleEnvironment.h"
+#include "../../Geometry/test/ComponentCreationHelpers.hh"
using namespace Mantid::Kernel;
using namespace Mantid::Geometry;
using Mantid::API::Sample;
+using Mantid::API::SampleEnvironment;
class SampleTest : public CxxTest::TestSuite
{
public:
void testSetGetName()
{
+ Sample sample;
TS_ASSERT( ! sample.getName().compare("") )
sample.setName("test");
TS_ASSERT( ! sample.getName().compare("test") )
@@ -29,38 +27,63 @@ public:
void testShape()
{
-
- std::string xmlShape = "<cylinder id=\"shape\"> ";
- xmlShape += "<centre-of-bottom-base x=\"0.0\" y=\"0.0\" z=\"0.0\" /> " ;
- xmlShape += "<axis x=\"0.0\" y=\"1.0\" z=\"0\" /> " ;
- xmlShape += "<radius val=\"0.0127\" /> " ;
- xmlShape += "<height val=\"1\" /> " ;
- xmlShape += "</cylinder>";
- xmlShape += "<algebra val=\"shape\" /> ";
- std::string shapeXML = "<type name=\"userShape\"> " + xmlShape + " </type>";
-
- // Set up the DOM parser and parse xml string
- Poco::XML::DOMParser pParser;
- Poco::XML::Document* pDoc;
-
- pDoc = pParser.parseString(shapeXML);
-
- // Get pointer to root element
- Poco::XML::Element* pRootElem = pDoc->documentElement();
-
- //convert into a Geometry object
- ShapeFactory sFactory;
- boost::shared_ptr<Object> shape_sptr = sFactory.createShape(pRootElem);
- pDoc->release();
-
- TS_ASSERT_THROWS_NOTHING(sample.setShapeObject(*shape_sptr))
- const Object & sampleShape = sample.getShapeObject();
+ Object_sptr shape_sptr =
+ ComponentCreationHelper::createCappedCylinder(0.0127, 1.0, V3D(), V3D(0.0, 1.0, 0.0), "cyl");
+ Sample sample;
+ TS_ASSERT_THROWS_NOTHING(sample.setShape(*shape_sptr))
+ const Object & sampleShape = sample.getShape();
TS_ASSERT_EQUALS(shape_sptr->getName(), sampleShape.getName());
}
-private:
+ void test_That_An_Setting_An_Invalid_Shape_Throws_An_Invalid_Argument()
+ {
+ Sample sample;
+ Object object;
+ TS_ASSERT_EQUALS(object.hasValidShape(), false);
+ TS_ASSERT_THROWS(sample.setShape(object), std::invalid_argument);
+ }
- Sample sample;
+ void test_Requests_For_Pos_Information_With_Valid_Component_Link_Do_Not_Throw()
+ {
+ const V3D pos(0.0,0.0,1.0);
+ const Quat rot(10., V3D(0.,1.0,0.0));
+ Component *sampleHolder = new Component("SamplePos", pos, rot);
+ Sample sample;
+ sample.attachToPosition(sampleHolder);
+
+ TS_ASSERT_EQUALS(sample.getPos(), pos);
+ TS_ASSERT_EQUALS(sample.getRotation(), rot);
+ }
+
+ void test_Requests_For_Pos_Information_Without_Attaching_A_Component_Throw()
+ {
+ Sample sample;
+ TS_ASSERT_THROWS(sample.getPos(), std::runtime_error);
+ TS_ASSERT_THROWS(sample.getRotation(), std::runtime_error);
+ }
+
+ void test_That_Requests_For_An_Undefined_Environment_Throw()
+ {
+ Sample sample;
+ TS_ASSERT_THROWS(sample.getEnvironment(), std::runtime_error);
+ }
+
+ void test_That_An_Environment_Can_Be_Set_And_The_Same_Environment_Is_Returned()
+ {
+ Sample sample;
+ const std::string envName("TestKit");
+ SampleEnvironment *kit = new SampleEnvironment(envName);
+ kit->add(ComponentCreationHelper::createSingleObjectComponent());
+
+ TS_ASSERT_THROWS_NOTHING(sample.setEnvironment(kit));
+
+ const SampleEnvironment & sampleKit = sample.getEnvironment();
+ // Test that this references the correct object
+ TS_ASSERT_EQUALS(&sampleKit, kit);
+ TS_ASSERT_EQUALS(sampleKit.getName(), envName);
+ TS_ASSERT_EQUALS(sampleKit.nelements(), 1);
+ }
+
};
#endif /*TESTSAMPLE_H_*/
diff --git a/Code/Mantid/Algorithms/src/AbsorptionCorrection.cpp b/Code/Mantid/Algorithms/src/AbsorptionCorrection.cpp
index af7ea6acf974e6d5bfe53edb0b227ed7cbfb1b73..7cfdf9d0127070adef77beae6130dad9310b6fe1 100644
--- a/Code/Mantid/Algorithms/src/AbsorptionCorrection.cpp
+++ b/Code/Mantid/Algorithms/src/AbsorptionCorrection.cpp
@@ -6,6 +6,7 @@
#include "MantidGeometry/Objects/ShapeFactory.h"
#include "MantidKernel/UnitFactory.h"
#include "MantidKernel/Fast_Exponential.h"
+#include "MantidKernel/VectorHelper.h"
namespace Mantid
{
@@ -189,7 +190,7 @@ void AbsorptionCorrection::exec()
if (x_step > 1) // Interpolate linearly between points separated by x_step, last point required
{
- interpolate(X, Y, isHist);
+ VectorHelper::linearlyInterpolateY(X, Y, x_step);
}
prog.report();
@@ -252,7 +253,7 @@ void AbsorptionCorrection::constructSample(API::Sample& sample)
if (xmlstring.empty())
{
// This means that we should use the shape already defined on the sample.
- m_sampleObject = &sample.getShapeObject();
+ m_sampleObject = &sample.getShape();
// Check there is one, and fail if not
if ( ! m_sampleObject->topRule() )
{
@@ -264,8 +265,8 @@ void AbsorptionCorrection::constructSample(API::Sample& sample)
else
{
boost::shared_ptr<Object> shape = ShapeFactory().createShape(xmlstring);
- sample.setShapeObject( *shape );
- m_sampleObject = &sample.getShapeObject();
+ sample.setShape( *shape );
+ m_sampleObject = &sample.getShape();
g_log.information("Successfully constructed the sample object");
}
diff --git a/Code/Mantid/Algorithms/src/ConvertSpectrumAxis.cpp b/Code/Mantid/Algorithms/src/ConvertSpectrumAxis.cpp
index ba5bdefbe490d9887c5cdd186efc5bde2353247b..c791f4d0c2cdbfcda6bde5fa0aeb12da144420eb 100644
--- a/Code/Mantid/Algorithms/src/ConvertSpectrumAxis.cpp
+++ b/Code/Mantid/Algorithms/src/ConvertSpectrumAxis.cpp
@@ -64,7 +64,6 @@ namespace Algorithms
// Get the input workspace
MatrixWorkspace_const_sptr inputWS = getProperty("InputWorkspace");
std::string unitTarget = getProperty("Target");
- const Axis* const specAxis = inputWS->getAxis(1);
// Loop over the original spectrum axis, finding the theta (n.b. not 2theta!) for each spectrum
// and storing it's corresponding workspace index
// Map will be sorted on theta, so resulting axis will be ordered as well
diff --git a/Code/Mantid/Algorithms/src/PoissonErrors.cpp b/Code/Mantid/Algorithms/src/PoissonErrors.cpp
index 98f6a1a05e5f52b66f638b04da51895204f8cb6d..c0861bd4f1cc1f119fea297e396f3f49bdc1af4d 100644
--- a/Code/Mantid/Algorithms/src/PoissonErrors.cpp
+++ b/Code/Mantid/Algorithms/src/PoissonErrors.cpp
@@ -43,7 +43,7 @@ namespace Mantid
void PoissonErrors::performBinaryOperation(const MantidVec& lhsX, const MantidVec& lhsY, const MantidVec& lhsE,
const double& rhsY, const double& rhsE, MantidVec& YOut, MantidVec& EOut)
{
- (void) lhsE; //Avoid compiler warning
+ (void) lhsE; (void) lhsX; //Avoid compiler warning
assert( lhsX.size() == 1 );
// If we get here we've got two single column workspaces so it's easy.
diff --git a/Code/Mantid/DataHandling/inc/MantidDataHandling/LoadInstrument.h b/Code/Mantid/DataHandling/inc/MantidDataHandling/LoadInstrument.h
index c9dc964b6474e0941c80e241171202ba51a7dd0c..d2ef38c4b2eedff6cd7bd688c5bc9353eb0ade8c 100644
--- a/Code/Mantid/DataHandling/inc/MantidDataHandling/LoadInstrument.h
+++ b/Code/Mantid/DataHandling/inc/MantidDataHandling/LoadInstrument.h
@@ -18,6 +18,10 @@ namespace XML {
namespace Mantid
{
+ namespace API
+ {
+ class MatrixWorkspace;
+ }
namespace Geometry
{
@@ -217,6 +221,9 @@ namespace Mantid
/// when this const equals 1 it means that angle=degree (default) is set in IDF
/// otherwise if this const equals 180/pi it means that angle=radian is set in IDF
double m_angleConvertConst;
+
+ /// Everything can reference the workspace if it needs to
+ boost::shared_ptr<API::MatrixWorkspace> m_workspace;
};
} // namespace DataHandling
diff --git a/Code/Mantid/DataHandling/src/CreateSampleShape.cpp b/Code/Mantid/DataHandling/src/CreateSampleShape.cpp
index 255ff8c8568ce61ad8743d214ccb90e6e0f9ec4d..df561979349997d21cc5b91893b3f8bff290e766 100644
--- a/Code/Mantid/DataHandling/src/CreateSampleShape.cpp
+++ b/Code/Mantid/DataHandling/src/CreateSampleShape.cpp
@@ -37,14 +37,24 @@ void CreateSampleShape::init()
void CreateSampleShape::exec()
{
// Get the input workspace
- const MatrixWorkspace_sptr workspace = getProperty("InputWorkspace");
+ MatrixWorkspace_sptr workspace = getProperty("InputWorkspace");
// Get the XML definition
std::string shapeXML = getProperty("ShapeXML");
Geometry::ShapeFactory sFactory;
+ // Create the object
boost::shared_ptr<Geometry::Object> shape_sptr = sFactory.createShape(shapeXML);
-
- workspace->mutableSample().setShapeObject(*shape_sptr);
-
+ // Check it's valid and attach it to the workspace sample
+ if( shape_sptr->hasValidShape() )
+ {
+ workspace->mutableSample().setShape(*shape_sptr);
+ }
+ else
+ {
+ g_log.warning() << "Object has invalid shape. TopRule = " << shape_sptr->topRule()
+ << ", number of surfaces = " << shape_sptr->getSurfacePtr().size() << "\n";
+ throw std::runtime_error("Shape object is invalid, cannot attach it to workspace.");
+ }
+ // Done!
progress(1);
}
diff --git a/Code/Mantid/DataHandling/src/DefineGaugeVolume.cpp b/Code/Mantid/DataHandling/src/DefineGaugeVolume.cpp
index 077a8875dd7a23d696aab348eae317f7e0f16a45..d7e043bd9e6276d5ed3ffd8f46ff34fdd7f2f9ba 100644
--- a/Code/Mantid/DataHandling/src/DefineGaugeVolume.cpp
+++ b/Code/Mantid/DataHandling/src/DefineGaugeVolume.cpp
@@ -35,8 +35,7 @@ void DefineGaugeVolume::exec()
const std::string shapeXML = getProperty("ShapeXML");
// Try creating the shape to make sure the input's valid
boost::shared_ptr<Geometry::Object> shape_sptr = Geometry::ShapeFactory().createShape(shapeXML);
- // Assume invalid shape if object has no 'TopRule' or surfaces
- if ( !(shape_sptr->topRule()) && shape_sptr->getSurfacePtr().empty() )
+ if ( !shape_sptr->hasValidShape() )
{
g_log.error("Invalid shape definition provided. Gauge Volume NOT added to workspace.");
throw std::invalid_argument("Invalid shape definition provided.");
diff --git a/Code/Mantid/DataHandling/src/LoadInstrument.cpp b/Code/Mantid/DataHandling/src/LoadInstrument.cpp
index 2f260d95f9822591b6c22e2d355a7b6bf1d6fcee..a971f179d2ff42d538b8932a2c92e90fdd5c02dc 100644
--- a/Code/Mantid/DataHandling/src/LoadInstrument.cpp
+++ b/Code/Mantid/DataHandling/src/LoadInstrument.cpp
@@ -91,17 +91,17 @@ namespace Mantid
m_filename = getPropertyValue("Filename");
// Get the input workspace
- const MatrixWorkspace_sptr localWorkspace = getProperty("Workspace");
+ m_workspace = getProperty("Workspace");
// Clear off any existing instrument for this workspace
- localWorkspace->setInstrument(boost::shared_ptr<Instrument>(new Instrument));
+ m_workspace->setInstrument(boost::shared_ptr<Instrument>(new Instrument));
// Remove the path from the filename for use with the InstrumentDataService
const int stripPath = m_filename.find_last_of("\\/");
std::string instrumentFile = m_filename.substr(stripPath+1,m_filename.size());
// Get reference to Instrument and set its name
- m_instrument = localWorkspace->getBaseInstrument();
+ m_instrument = m_workspace->getBaseInstrument();
// Set up the DOM parser and parse xml file
DOMParser pParser;
@@ -164,9 +164,9 @@ namespace Mantid
if ( InstrumentDataService::Instance().doesExist(instrumentFile) )
{
// If it does, just use the one from the one stored there
- localWorkspace->setInstrument(InstrumentDataService::Instance().retrieve(instrumentFile));
+ m_workspace->setInstrument(InstrumentDataService::Instance().retrieve(instrumentFile));
// Get reference to Instrument
- m_instrument = localWorkspace->getBaseInstrument();
+ m_instrument = m_workspace->getBaseInstrument();
//get list of monitors and set the property
std::vector<int>monitordetIdList=m_instrument->getMonitors();
setProperty("MonitorList",monitordetIdList);
@@ -414,7 +414,7 @@ namespace Mantid
}
// populate parameter map of workspace
- localWorkspace->populateInstrumentParameters();
+ m_workspace->populateInstrumentParameters();
// check if default parameter file is also present
runLoadParameterFile();
@@ -823,6 +823,8 @@ namespace Mantid
if ( category.compare("SamplePos") == 0 )
{
m_instrument->markAsSamplePos(comp);
+ API::Sample & sample = m_workspace->mutableSample();
+ sample.attachToPosition(comp);
}
// set location for this newly added comp and set facing if specified in instrument def. file. Also
@@ -1738,8 +1740,7 @@ namespace Mantid
try
{
loadInstParam->setPropertyValue("Filename", fullPathIDF);
- const MatrixWorkspace_sptr localWorkspace = getProperty("Workspace");
- loadInstParam->setProperty<MatrixWorkspace_sptr> ("Workspace", localWorkspace);
+ loadInstParam->setProperty<MatrixWorkspace_sptr> ("Workspace", m_workspace);
loadInstParam->execute();
} catch (std::invalid_argument& e)
{
diff --git a/Code/Mantid/DataHandling/src/LoadSPE.cpp b/Code/Mantid/DataHandling/src/LoadSPE.cpp
index 71ae430b089a6a64053307b78e19e8a6e4fe81b7..35a30e4429c36371ce94e90d159ae58e4febfda7 100644
--- a/Code/Mantid/DataHandling/src/LoadSPE.cpp
+++ b/Code/Mantid/DataHandling/src/LoadSPE.cpp
@@ -19,10 +19,10 @@ namespace
const std::string unitID() const { return ""; }
const std::string caption() const { return "Phi"; }
const std::string label() const { return "degrees"; }
- void toTOF(std::vector<double>& xdata, std::vector<double>& ydata, const double& l1, const double& l2,
- const double& twoTheta, const int& emode, const double& efixed, const double& delta) const {}
- void fromTOF(std::vector<double>& xdata, std::vector<double>& ydata, const double& l1, const double& l2,
- const double& twoTheta, const int& emode, const double& efixed, const double& delta) const {}
+ void toTOF(std::vector<double>&, std::vector<double>&, const double&, const double&,
+ const double&, const int&, const double&, const double&) const {}
+ void fromTOF(std::vector<double>&, std::vector<double>&, const double&, const double&,
+ const double&, const int&, const double&, const double&) const {}
};
} // end anonynmous namespace
/// @endcond
diff --git a/Code/Mantid/Geometry/inc/MantidGeometry/Instrument/Detector.h b/Code/Mantid/Geometry/inc/MantidGeometry/Instrument/Detector.h
index 2f084803d0269cb9c36b93e8647a01cdef5fe793..8398fbefb0b46865bc87e7b8970542134d1c0d95 100644
--- a/Code/Mantid/Geometry/inc/MantidGeometry/Instrument/Detector.h
+++ b/Code/Mantid/Geometry/inc/MantidGeometry/Instrument/Detector.h
@@ -49,9 +49,9 @@ public:
virtual std::string type() const {return "DetectorComponent";}
/// Constructor for parametrized version
- Detector(const IComponent* base, const ParameterMap * map);
+ Detector(const IComponent* base, const ParameterMap * map);
Detector(const std::string& name, IComponent* parent);
- Detector(const std::string& name, boost::shared_ptr<Object> shape, IComponent* parent);
+ Detector(const std::string& name, boost::shared_ptr<Object> shape, IComponent* parent);
virtual ~Detector();
// functions inherited from IObjectComponent
virtual Component* clone() const {return new Detector(*this);}
@@ -60,10 +60,9 @@ public:
// IDetector methods
int getID() const;
- double getDistance(const IComponent& comp) const;
+ double getDistance(const IComponent& comp) const;
double getTwoTheta(const V3D& observer, const V3D& axis) const;
double getPhi() const;
- double solidAngle(const V3D& observer) const;
bool isMasked() const;
bool isMonitor() const;
/// Returns a reference to itself
diff --git a/Code/Mantid/Geometry/inc/MantidGeometry/Instrument/ObjComponent.h b/Code/Mantid/Geometry/inc/MantidGeometry/Instrument/ObjComponent.h
index fc9f79e4636d5512b6835a2de31e87b4afd28b1a..efdf457dd6c66885bb9675af535f7adee9c3e073 100644
--- a/Code/Mantid/Geometry/inc/MantidGeometry/Instrument/ObjComponent.h
+++ b/Code/Mantid/Geometry/inc/MantidGeometry/Instrument/ObjComponent.h
@@ -8,6 +8,8 @@
#include "MantidGeometry/Instrument/Component.h"
#include "MantidGeometry/IObjComponent.h"
#include "MantidGeometry/Objects/Track.h"
+#include "MantidGeometry/Objects/Material.h"
+#include "MantidGeometry/Objects/Object.h"
#include "boost/shared_ptr.hpp"
#ifdef _WIN32
@@ -60,7 +62,8 @@ public:
ObjComponent(const IComponent* base, const ParameterMap * map);
// Looking to get rid of the first of these constructors in due course (and probably add others)
explicit ObjComponent(const std::string& name, IComponent* parent=0);
- explicit ObjComponent(const std::string& name, boost::shared_ptr<Object> shape, IComponent* parent=0);
+ explicit ObjComponent(const std::string& name, Object_sptr shape, IComponent* parent=0,
+ Material_sptr material = Material_sptr());
virtual ~ObjComponent();
/** Virtual Copy Constructor
@@ -81,10 +84,10 @@ public:
void initDraw() const;
V3D getScaleFactorP() const;
-
///Return the shape of the component
const boost::shared_ptr<const Object> shape()const;
-
+ /// Return the material this component is made from
+ const Material_const_sptr material() const;
protected:
ObjComponent(const ObjComponent&);
@@ -92,7 +95,9 @@ protected:
/// The phyical geometry representation
// Made a const pointer to a const object. Since this is a shared object we shouldn't be
// exposing non-const methods of Object through this class.
- /*const*/ boost::shared_ptr<const Object> m_shape;
+ Object_const_sptr m_shape;
+ /// The material this object is made of
+ Material_const_sptr m_material;
private:
/// Private, unimplemented copy assignment operator
diff --git a/Code/Mantid/Geometry/inc/MantidGeometry/Objects/Material.h b/Code/Mantid/Geometry/inc/MantidGeometry/Objects/Material.h
index 596a67667a90d372547bd56ae0e0beeb3a660863..27787fe176b667346cf3e4a3b765e520099a41e7 100644
--- a/Code/Mantid/Geometry/inc/MantidGeometry/Objects/Material.h
+++ b/Code/Mantid/Geometry/inc/MantidGeometry/Objects/Material.h
@@ -1,26 +1,30 @@
#ifndef MANTID_GEOMETRY_MATERIAL_H_
#define MANTID_GEOMETRY_MATERIAL_H_
+//------------------------------------------------------------------------------
+// Includes
+//------------------------------------------------------------------------------
#include "MantidKernel/System.h"
-#include <string>
+#include "MantidKernel/NeutronAtom.h"
+#include "MantidKernel/PhysicalConstants.h"
+#include <boost/shared_ptr.hpp>
+
namespace Mantid
{
-
namespace Geometry
{
/**
- Simple class defining a material. It holds basic information:
- <UL>
- <LI>Temperature (Kelvin)</LI>
- <LI>Pressure (KPa) </LI>
- <LI>Density (kg/m^3)</LI>
- <LI>Coherent scattering cross section</LI>
- <LI>Incoherent scattering cross section</LI>
- <LI>Absorption cross section</LI>
- </UL>
-
- Copyright © 2007-2010 ISIS Rutherford Appleton Laboratory & NScD Oak Ridge National Laboratory
+ A material is defined as being composed of a given element, defined as a
+ PhysicalConstants::NeutronAtom, with the following properties:
+
+ <UL>
+ <LI>temperature (Kelvin)</LI>
+ <LI>pressure (KPa) </LI>
+ <LI>number density (A^-3)</LI>
+ </UL>
+
+ Copyright © 2007-2010 ISIS Rutherford Appleton Laboratory & NScD Oak Ridge National Laboratory
This file is part of Mantid.
@@ -43,74 +47,58 @@ namespace Mantid
class DLLExport Material
{
public:
- /// Constructor
- explicit Material(const std::string & name, const double density,
- const double temperature, const double pressure,
- const double coherentXsec, const double incoherentXsec,
- const double absorbXsec);
-
- /**
- * Returns the name
- * @returns A string containing the name of the material
- */
- inline const std::string& name() const { return m_name; }
- /**
- * Get the density
- * @returns The density of the material
- */
- inline double density() const { return m_density; }
- /**
- * Get the temperature
- * @returns The temperature of the material
- */
- inline double temperature() const { return m_temperature; }
- /**
- * Get the pressure
- * @returns The pressure of the material
- */
- inline double pressure() const { return m_pressure; }
- /**
- * Get the total cross section
- * @returns The sum of the coherent and incoherent scattering cross section
- */
- inline double totalCrossSection() const { return m_coherentXsec + m_incoherentXsec; }
- /**
- * Get the coherent cross section
- * @returns The coherent scattering cross section
- */
- inline double coherentCrossSection() const { return m_coherentXsec; }
- /**
- * Get the incoherent cross section
- * @returns The incoherent scattering cross section
- */
- inline double incoherentCrossSection() const { return m_incoherentXsec; }
- /**
- * Get the absorption cross section
- * @returns The absorption scattering cross section
- */
- inline double absorptionCrossSection() const { return m_absorbXsec; }
-
- private:
- /// Default constructor
+ /// Default constructor. Required for other parts of the code to
+ /// function correctly. The material is considered "empty"
Material();
+ /// Construct a material from a known element, with optional
+ /// temperature and pressure
+ explicit Material(
+ const std::string & name,
+ const PhysicalConstants::NeutronAtom & element,
+ const double numberDensity,
+ const double temperature = 300,
+ const double pressure = PhysicalConstants::StandardAtmosphere
+ );
+ /// Virtual destructor.
+ virtual ~Material() {};
+
+ /// Returns the name of the material
+ const std::string& name() const;
+
+ /** @name Material properties */
+ //@{
+ /// Get the number density
+ double numberDensity() const;
+ /// Get the temperature
+ double temperature() const;
+ /// Get the pressure
+ double pressure() const;
+ /// Get the coherent cross section for a given wavelength
+ double coherentCrossSection(const double lambda) const;
+ /// Get the incoherent cross section for a given wavelength
+ double incoherentCrossSection(const double lambda) const;
+ /// Get the absorption cross section at a given wavelength
+ double absorptionCrossSection(const double lambda) const;
+ //@}
+
private:
/// Material name
std::string m_name;
- /// Density in kg/m^3
- double m_density;
+ /// Reference to an element
+ const PhysicalConstants::NeutronAtom * m_element;
+ /// Number density in A^-3
+ double m_numberDensity;
/// Temperature
double m_temperature;
/// Pressure
double m_pressure;
- /// Coherent scattering cross section
- double m_coherentXsec;
- /// Incoherent scattering cross section
- double m_incoherentXsec;
- /// Absorption cross section
- double m_absorbXsec;
};
+ /// Typedef for a shared pointer
+ typedef boost::shared_ptr<Material> Material_sptr;
+ /// Typedef for a shared pointer to a const object
+ typedef boost::shared_ptr<const Material> Material_const_sptr;
}
}
diff --git a/Code/Mantid/Geometry/inc/MantidGeometry/Objects/Object.h b/Code/Mantid/Geometry/inc/MantidGeometry/Objects/Object.h
index dc219b2556b8948fabc1463bf752e266b3b0b9c7..b9d02faf73b6874877e0bdce7accb91f6937f42f 100644
--- a/Code/Mantid/Geometry/inc/MantidGeometry/Objects/Object.h
+++ b/Code/Mantid/Geometry/inc/MantidGeometry/Objects/Object.h
@@ -81,6 +81,8 @@ namespace Mantid
void setName(const int nx) { ObjName=nx; } ///< Set Name
int getName() const { return ObjName; } ///< Get Name
+ /// Return whether this object has a valid shape
+ bool hasValidShape() const;
int setObject(const int ON,const std::string& Ln);
int procString(const std::string& Line);
int complementaryObject(const int Cnum,std::string& Ln); ///< Process a complementary object
@@ -156,9 +158,7 @@ namespace Mantid
void GetObjectGeom(int& type, std::vector<Geometry::V3D>& vectors, double& myradius, double & myheight) const;
private:
static Kernel::Logger& PLog; ///< The official logger
-
int ObjName; ///< Creation number
-
Rule* TopRule; ///< Top rule [ Geometric scope of object]
int procPair(std::string& Ln,std::map<int,Rule*>& Rlist,int& compUnit) const;
@@ -207,6 +207,11 @@ namespace Mantid
std::vector<const Surface*> SurList; ///< Full surfaces (make a map including complementary object ?)
};
+ /// Typdef for a shared pointer
+ typedef boost::shared_ptr<Object> Object_sptr;
+ /// Typdef for a shared pointer to a const object
+ typedef boost::shared_ptr<const Object> Object_const_sptr;
+
} // NAMESPACE Geometry
} // NAMESPACE Mantid
diff --git a/Code/Mantid/Geometry/src/IObjComponent.cpp b/Code/Mantid/Geometry/src/IObjComponent.cpp
index 55108cb7c7ad078ac251f3543c703190c112e02c..52613db2d5e46f4c84afa7fa9c982253df8e3500 100644
--- a/Code/Mantid/Geometry/src/IObjComponent.cpp
+++ b/Code/Mantid/Geometry/src/IObjComponent.cpp
@@ -61,8 +61,11 @@ namespace Mantid
* @param origin The object to initialize this with
*/
IObjComponent::IObjComponent(const IObjComponent& origin) :
- m_ScaleFactor(origin.m_ScaleFactor), handle(origin.handle)
+ m_ScaleFactor(origin.m_ScaleFactor)
{
+ // Handler contains a pointer to 'this' therefore needs regenerating
+ // with new object
+ handle = origin.handle->createInstance(this);
}
diff --git a/Code/Mantid/Geometry/src/Instrument/Detector.cpp b/Code/Mantid/Geometry/src/Instrument/Detector.cpp
index 61490172c3a9a978619e82a26bb41b21ec571b45..a202ec90d8b23fa9eb5f76d8aa82240ef2ad4de9 100644
--- a/Code/Mantid/Geometry/src/Instrument/Detector.cpp
+++ b/Code/Mantid/Geometry/src/Instrument/Detector.cpp
@@ -40,7 +40,8 @@ Detector::Detector(const std::string& name, boost::shared_ptr<Object> shape, ICo
/// Copy constructor
Detector::Detector(const Detector& rhs) :
- ObjComponent(rhs), m_id(rhs.m_id), m_isMonitor(rhs.m_isMonitor)
+ IObjComponent(rhs), IDetector(rhs), ObjComponent(rhs), m_id(rhs.m_id),
+ m_isMonitor(rhs.m_isMonitor)
{
}
@@ -102,14 +103,6 @@ double Detector::getPhi() const
return phi*M_PI/180.0;
}
-///Get the solid angle between the detector and an observer
-///@param observer The observer position
-///@return The solid angle
-double Detector::solidAngle(const V3D& observer) const
-{
- return ObjComponent::solidAngle(observer);
-}
-
/** Returns true if the detector is masked. Only Parametrized instruments
* can have masked detectors.
* @return false
diff --git a/Code/Mantid/Geometry/src/Instrument/Instrument.cpp b/Code/Mantid/Geometry/src/Instrument/Instrument.cpp
index 014742993b4c767fc5403cfbada6e00eda7cc487..8e84d60db8bf239bdfdaf05c4f414c943bc7a7fc 100644
--- a/Code/Mantid/Geometry/src/Instrument/Instrument.cpp
+++ b/Code/Mantid/Geometry/src/Instrument/Instrument.cpp
@@ -1,7 +1,6 @@
#include "MantidGeometry/Instrument/Instrument.h"
#include "MantidGeometry/V3D.h"
#include "MantidKernel/Exception.h"
-#include "MantidGeometry/Instrument/DetectorGroup.h"
#include "MantidGeometry/Instrument/ParComponentFactory.h"
#include "MantidGeometry/Objects/BoundingBox.h"
#include "MantidGeometry/Instrument/CompAssembly.h"
diff --git a/Code/Mantid/Geometry/src/Instrument/ObjCompAssembly.cpp b/Code/Mantid/Geometry/src/Instrument/ObjCompAssembly.cpp
index 413bb60ff207053d9a44ecf7a406e2a7610a926a..5915712de90048acce1b0c5cd9dca0833d042589 100644
--- a/Code/Mantid/Geometry/src/Instrument/ObjCompAssembly.cpp
+++ b/Code/Mantid/Geometry/src/Instrument/ObjCompAssembly.cpp
@@ -60,7 +60,7 @@ ObjCompAssembly::ObjCompAssembly(const std::string& n, Component* reference) :
* @param ass :: assembly to copy
*/
ObjCompAssembly::ObjCompAssembly(const ObjCompAssembly& ass) :
- ICompAssembly(ass), ObjComponent(ass)
+ ICompAssembly(ass), IObjComponent(ass), ObjComponent(ass)
{
group=ass.group;
// Need to do a deep copy
diff --git a/Code/Mantid/Geometry/src/Instrument/ObjComponent.cpp b/Code/Mantid/Geometry/src/Instrument/ObjComponent.cpp
index 8d94d37e96e247871f5ef6b350ae35b48800105b..ebe1332b90ad99e2ffb535b644d64cd4450c58f8 100644
--- a/Code/Mantid/Geometry/src/Instrument/ObjComponent.cpp
+++ b/Code/Mantid/Geometry/src/Instrument/ObjComponent.cpp
@@ -18,7 +18,7 @@ namespace Mantid
* @param map: pointer to the ParameterMap
* */
ObjComponent::ObjComponent(const IComponent* base, const ParameterMap * map)
- : Component(base,map), m_shape()
+ : Component(base,map), m_shape(), m_material()
{
}
@@ -29,7 +29,7 @@ namespace Mantid
* @param parent The Parent geometry object of this component
*/
ObjComponent::ObjComponent(const std::string& name, IComponent* parent)
- : IObjComponent(), Component(name,parent), m_shape()
+ : IObjComponent(), Component(name,parent), m_shape(), m_material()
{
}
@@ -37,15 +37,17 @@ namespace Mantid
* @param name The name of the component
* @param shape A pointer to the object describing the shape of this component
* @param parent The Parent geometry object of this component
+ * @param material An optional pointer to the material object of this component
*/
- ObjComponent::ObjComponent(const std::string& name, boost::shared_ptr<Object> shape, IComponent* parent)
- : IObjComponent(), Component(name,parent), m_shape(shape)
+ ObjComponent::ObjComponent(const std::string& name, Object_sptr shape,
+ IComponent* parent, Material_sptr material)
+ : IObjComponent(), Component(name,parent), m_shape(shape), m_material(material)
{
}
/// Copy constructor
ObjComponent::ObjComponent(const ObjComponent& rhs) :
- IObjComponent(),Component(rhs), m_shape(rhs.m_shape)
+ IObjComponent(rhs),Component(rhs), m_shape(rhs.m_shape), m_material(rhs.m_material)
{
}
@@ -57,7 +59,7 @@ namespace Mantid
/** Return the shape of the component
*/
- const boost::shared_ptr<const Object> ObjComponent::shape()const
+ const Object_const_sptr ObjComponent::shape()const
{
if (m_isParametrized)
return dynamic_cast<const ObjComponent*>(m_base)->m_shape;
@@ -65,6 +67,14 @@ namespace Mantid
return m_shape;
}
+ /**
+ * Return the material of the component. Currently
+ * unaffacted by parametrization
+ */
+ const Material_const_sptr ObjComponent::material() const
+ {
+ return m_material;
+ }
/// Does the point given lie within this object component?
bool ObjComponent::isValid(const V3D& point) const
diff --git a/Code/Mantid/Geometry/src/Objects/Material.cpp b/Code/Mantid/Geometry/src/Objects/Material.cpp
index d8122b0bc0af6d85d84797a2fece5544df22cd02..e785d9dd902e1c83c066702fa310c6b87ec746ab 100644
--- a/Code/Mantid/Geometry/src/Objects/Material.cpp
+++ b/Code/Mantid/Geometry/src/Objects/Material.cpp
@@ -1,5 +1,7 @@
+//------------------------------------------------------------------------------
+// Includes
+//------------------------------------------------------------------------------
#include "MantidGeometry/Objects/Material.h"
-#include <cmath>
namespace Mantid
{
@@ -7,25 +9,110 @@ namespace Mantid
namespace Geometry
{
+ using PhysicalConstants::NeutronAtom;
+
+ /**
+ * Construct an "empty" material. Everything returns zero
+ */
+ Material::Material() :
+ m_name(), m_element(NULL), m_numberDensity(0.0), m_temperature(0.0),
+ m_pressure(0.0)
+ {
+ }
+
/**
* Construct a material object
* @param name The name of the material
- * @param density Density in kg/m^3
- * @param temperature The temperature in Kelvin
- * @param pressure Pressure in kPa
- * @param coherentXsec The coherent scattering cross section
- * @param incoherentXsec The incoherent scattering cross section
- * @param absorbXsec The absorption scattering cross section
+ * @param element The element it is composed from
+ * @param numberDensity Density in A^-3
+ * @param temperature The temperature in Kelvin (Default = 300K)
+ * @param pressure Pressure in kPa (Default: 101.325 kPa)
*/
- Material::Material(const std::string & name, const double density,
- const double temperature, const double pressure,
- const double coherentXsec, const double incoherentXsec,
- const double absorbXsec) :
- m_name(name), m_density(density), m_temperature(temperature), m_pressure(pressure),
- m_coherentXsec(coherentXsec), m_incoherentXsec(incoherentXsec), m_absorbXsec(absorbXsec)
+ Material::Material(const std::string & name, const NeutronAtom & element,
+ const double numberDensity, const double temperature,
+ const double pressure) :
+ m_name(name), m_element(&element), m_numberDensity(numberDensity),
+ m_temperature(temperature), m_pressure(pressure)
{
}
+
+ /**
+ * Returns the name
+ * @returns A string containing the name of the material
+ */
+ const std::string & Material::name() const
+ {
+ return m_name;
+ }
+
+ /**
+ * Get the number density
+ * @returns The number density of the material in A^-3
+ */
+ double Material::numberDensity() const
+ {
+ return m_numberDensity;
+ }
+
+ /**
+ * Get the temperature
+ * @returns The temperature of the material in Kelvin
+ */
+ double Material::temperature() const
+ {
+ return m_temperature;
+ }
+
+ /**
+ * Get the pressure
+ * @returns The pressure of the material
+ */
+ double Material::pressure() const
+ {
+ return m_pressure;
+ }
+
+ /**
+ * Get the coherent cross section for a given wavelength.
+ * CURRENTLY this simply returns the value for the underlying element
+ * @param lambda The wavelength to evaluate the cross section
+ * @returns The value of the coherent scattering cross section at
+ * the given wavelength
+ */
+ double Material::coherentCrossSection(const double lambda) const
+ {
+ (void)lambda;
+ return m_element ? m_element->coh_scatt_xs : 0.0;
+
+ }
+
+ /**
+ * Get the incoherent cross section for a given wavelength
+ * CURRENTLY this simply returns the value for the underlying element
+ * @param lambda The wavelength to evaluate the cross section
+ * @returns The value of the coherent scattering cross section at
+ * the given wavelength
+ */
+ double Material::incoherentCrossSection(const double lambda) const
+ {
+ (void)lambda;
+ return m_element ? m_element->inc_scatt_xs : 0.0;
+ }
+
+ /**
+ * Get the absorption cross section for a given wavelength.
+ * CURRENTLY This assumes a linear dependence on the wavelength with the reference
+ * wavelegnth = 1.7982 angstroms.
+ * @param lambda The wavelength to evaluate the cross section
+ * @returns The value of the absoprtioncross section at
+ * the given wavelength
+ */
+ double Material::absorptionCrossSection(const double lambda) const
+ {
+ return m_element ?
+ m_element->abs_scatt_xs * (lambda / NeutronAtom::ReferenceLambda) : 0.0;
+ }
}
-}
\ No newline at end of file
+}
diff --git a/Code/Mantid/Geometry/src/Objects/Object.cpp b/Code/Mantid/Geometry/src/Objects/Object.cpp
index 56463e4a800857504443f13786dd3a2058339656..ecdc13ed82c9178bc5df1d90db0e23ac3cbfcde7 100644
--- a/Code/Mantid/Geometry/src/Objects/Object.cpp
+++ b/Code/Mantid/Geometry/src/Objects/Object.cpp
@@ -31,7 +31,7 @@ namespace Mantid
* Default constuctor
*/
Object::Object() :
- ObjName(0), TopRule(0), m_boundingBox(), AABBxMax(0), AABByMax(0), AABBzMax(0),
+ ObjName(0), TopRule(0), m_boundingBox(), AABBxMax(0), AABByMax(0), AABBzMax(0),
AABBxMin(0), AABByMin(0), AABBzMin(0), boolBounded(false), bGeometryCaching(false),
vtkCacheReader(boost::shared_ptr<vtkGeometryCacheReader>()), vtkCacheWriter(boost::shared_ptr<
vtkGeometryCacheWriter>())
@@ -104,6 +104,17 @@ namespace Mantid
delete TopRule;
}
+ /**
+ * Returns whether this object has a valid shape
+ * @returns True if the surface list is populated and there is a
+ * defined TopRule, false otherwise.
+ */
+ bool Object::hasValidShape() const
+ {
+ // Assume invalid shape if object has no 'TopRule' or surfaces
+ return (TopRule != NULL && !SurList.empty());
+ }
+
/**
* Object line == cell
* @param ON :: Object name
diff --git a/Code/Mantid/Geometry/src/Rendering/BitmapGeometryHandler.cpp b/Code/Mantid/Geometry/src/Rendering/BitmapGeometryHandler.cpp
index 096361fdc9f427bba1fabbec3f1a7211bc780417..ff8a27e625ff5eaaa2e5a5a7a032cc50aa53742f 100644
--- a/Code/Mantid/Geometry/src/Rendering/BitmapGeometryHandler.cpp
+++ b/Code/Mantid/Geometry/src/Rendering/BitmapGeometryHandler.cpp
@@ -37,13 +37,15 @@ namespace Geometry
///< Create an instance of concrete geometry handler for ObjComponent
BitmapGeometryHandler* BitmapGeometryHandler::createInstance(IObjComponent *comp)
{
- return new BitmapGeometryHandler(); //comp);
+ (void)comp;
+ return new BitmapGeometryHandler();
}
///< Create an instance of concrete geometry handler for Object
BitmapGeometryHandler* BitmapGeometryHandler::createInstance(boost::shared_ptr<Object> obj )
{
- return new BitmapGeometryHandler(); //obj);
+ (void)obj;
+ return new BitmapGeometryHandler();
}
//----------------------------------------------------------------------------------------------
diff --git a/Code/Mantid/Geometry/src/Surfaces/Surface.cpp b/Code/Mantid/Geometry/src/Surfaces/Surface.cpp
index 2788990bd735cf0c5849172d5a66f50b8d12e045..f0ebc6c9c97b77670f63631497c598c795ef4e0a 100644
--- a/Code/Mantid/Geometry/src/Surfaces/Surface.cpp
+++ b/Code/Mantid/Geometry/src/Surfaces/Surface.cpp
@@ -30,9 +30,6 @@ namespace Geometry
Kernel::Logger& Surface::PLog = Kernel::Logger::get("Surface");
-/// Tolerance for floating point, now set by getSurfaceTolerance()
-//const double STolerance(1e-6);
-
Surface::Surface() :
Name(-1)
/*!
diff --git a/Code/Mantid/Geometry/test/ComponentCreationHelpers.hh b/Code/Mantid/Geometry/test/ComponentCreationHelpers.hh
index ee776e07db2e62283e7047182b47773e0877a3a0..8c8d80bf2e1ce313e643031b58cc4b2b2139e65d 100644
--- a/Code/Mantid/Geometry/test/ComponentCreationHelpers.hh
+++ b/Code/Mantid/Geometry/test/ComponentCreationHelpers.hh
@@ -13,7 +13,6 @@ namespace ComponentCreationHelper
{
using namespace Mantid::Geometry;
- typedef boost::shared_ptr<Object> Object_sptr;
/**
A set of helper functions for creating various component structures for the unit tests.
@@ -119,6 +118,15 @@ namespace ComponentCreationHelper
return bank;
}
+ /**
+ * Create an object component that has a defined shape
+ */
+ static ObjComponent * createSingleObjectComponent()
+ {
+ Object_sptr pixelShape = ComponentCreationHelper::createCappedCylinder(0.5, 1.5, V3D(0.0,0.0,0.0), V3D(0.,1.0,0.), "tube");
+ return new ObjComponent("pixel", pixelShape);
+ }
+
//----------------------------------------------------------------------------------------------
/**
* Create a detector group containing 5 detectors
diff --git a/Code/Mantid/Geometry/test/MaterialTest.h b/Code/Mantid/Geometry/test/MaterialTest.h
index 05f2f92c4eaaf35e29f873868e4c0c5be46aee56..899139e977ad3580309aaf45020ab550a28ae5d6 100644
--- a/Code/Mantid/Geometry/test/MaterialTest.h
+++ b/Code/Mantid/Geometry/test/MaterialTest.h
@@ -5,28 +5,43 @@
#include <cmath>
#include "MantidGeometry/Objects/Material.h"
+#include "MantidKernel/NeutronAtom.h"
-
-using namespace Mantid;
-using namespace Geometry;
+using Mantid::Geometry::Material;
class testMaterial: public CxxTest::TestSuite
{
public:
- void testConstructor()
+
+ void test_Empty_Constructor()
{
- const double testDensity(1e-03), testTemp(300.), testPressure(1e+5),
- testCohXsec(20.), testIncohXsec(2.0), testAbsXsec(1.5);
- Material fake("fake", testDensity, testTemp, testPressure, testCohXsec, testIncohXsec, testAbsXsec);
- TS_ASSERT_EQUALS(fake.name(), "fake");
- TS_ASSERT_EQUALS(fake.density(), testDensity);
- TS_ASSERT_EQUALS(fake.temperature(), testTemp);
- TS_ASSERT_EQUALS(fake.pressure(), testPressure);
- TS_ASSERT_EQUALS(fake.coherentCrossSection(), testCohXsec);
- TS_ASSERT_EQUALS(fake.incoherentCrossSection(), testIncohXsec);
- TS_ASSERT_EQUALS(fake.absorptionCrossSection(), testAbsXsec);
- TS_ASSERT_DELTA(fake.totalCrossSection(), testCohXsec + testIncohXsec, 1e-08);
- }
+ Material empty;
+ TS_ASSERT_EQUALS(empty.name(), "");
+ TS_ASSERT_EQUALS(empty.numberDensity(), 0.0);
+ TS_ASSERT_EQUALS(empty.temperature(), 0.0);
+ TS_ASSERT_EQUALS(empty.pressure(), 0.0);
+
+ const double lambda(2.1);
+ TS_ASSERT_EQUALS(empty.coherentCrossSection(lambda), 0.0);
+ TS_ASSERT_EQUALS(empty.incoherentCrossSection(lambda), 0.0);
+ TS_ASSERT_EQUALS(empty.absorptionCrossSection(lambda), 0.0);
+
+ }
+
+ void test_That_Construction_By_Known_Element_Gives_Expected_Values()
+ {
+ Material vanBlock("vanBlock", Mantid::PhysicalConstants::getNeutronAtom(23, 0), 0.072);
+
+ TS_ASSERT_EQUALS(vanBlock.name(), "vanBlock");
+ TS_ASSERT_EQUALS(vanBlock.numberDensity(), 0.072);
+ TS_ASSERT_EQUALS(vanBlock.temperature(), 300);
+ TS_ASSERT_EQUALS(vanBlock.pressure(), Mantid::PhysicalConstants::StandardAtmosphere);
+
+ const double lambda(2.1);
+ TS_ASSERT_DELTA(vanBlock.coherentCrossSection(lambda), 0.0184, 1e-02);
+ TS_ASSERT_DELTA(vanBlock.incoherentCrossSection(lambda), 5.08, 1e-02);
+ TS_ASSERT_DELTA(vanBlock.absorptionCrossSection(lambda), 5.93, 1e-02);
+ }
};
#endif
diff --git a/Code/Mantid/Geometry/test/ObjectTest.h b/Code/Mantid/Geometry/test/ObjectTest.h
index bc9450923292cd24ce067d61dffe1f52b76535aa..fe6c117b8c0125df8fec0190730de97da1b189e7 100644
--- a/Code/Mantid/Geometry/test/ObjectTest.h
+++ b/Code/Mantid/Geometry/test/ObjectTest.h
@@ -24,12 +24,8 @@
using namespace Mantid;
using namespace Geometry;
-typedef boost::shared_ptr<Object> Object_sptr;
-
-class testObject: public CxxTest::TestSuite
+class TestObject: public CxxTest::TestSuite
{
-private:
-
public:
diff --git a/Code/Mantid/Kernel/inc/MantidKernel/MersenneTwister.h b/Code/Mantid/Kernel/inc/MantidKernel/MersenneTwister.h
index b72f68cbb9d71f02f2d43de23438da53c0e4f934..36e2b5973501d73d22236350c1d9c6bbeb272c32 100644
--- a/Code/Mantid/Kernel/inc/MantidKernel/MersenneTwister.h
+++ b/Code/Mantid/Kernel/inc/MantidKernel/MersenneTwister.h
@@ -58,7 +58,7 @@ namespace Mantid
/// Default constructor
MersenneTwister();
/// Set the random number seed
- virtual void setSeed(long seed);
+ virtual void setSeed(unsigned int seed);
/// Sets the range of the subsequent calls to next
virtual void setRange(double start, double end);
/// Generate the next random number in the sequence within the given range, (default=[0.0,1.0]).
diff --git a/Code/Mantid/Kernel/inc/MantidKernel/NeutronAtom.h b/Code/Mantid/Kernel/inc/MantidKernel/NeutronAtom.h
index 326536b9ea796ac96b8769082ac686a221509443..160286eb1479324838d42138e565944fb8f2a00b 100644
--- a/Code/Mantid/Kernel/inc/MantidKernel/NeutronAtom.h
+++ b/Code/Mantid/Kernel/inc/MantidKernel/NeutronAtom.h
@@ -1,80 +1,97 @@
-/*
- * NeutronAtom.h
- *
- * Created on: Oct 21, 2010
- * Author: pf9
- */
-
-#ifndef NEUTRONATOM_H_
-#define NEUTRONATOM_H_
+#ifndef MANTID_KERNEL_NEUTRONATOM_H_
+#define MANTID_KERNEL_NEUTRONATOM_H_
+//------------------------------------------------------------------------------
+// Include
+//------------------------------------------------------------------------------
#include <string>
#include "MantidKernel/System.h"
-
namespace Mantid
{
-namespace Kernel
-{
-namespace PhysicalConstants
-{
-
-/**
- * Structure to store neutronic scattering information for the various elements.
- * This is taken from http://www.ncnr.nist.gov/resources/n-lengths/list.html.
- */
-struct NeutronAtom {
- NeutronAtom(const uint8_t z,
- const double coh_b_real, const double inc_b_real,
- const double coh_xs, const double inc_xs,
- const double tot_xs, const double abs_xs);
-
- NeutronAtom(const uint8_t z, const uint8_t a,
- const double coh_b_real, const double inc_b_real,
- const double coh_xs, const double inc_xs,
- const double tot_xs, const double abs_xs);
-
- NeutronAtom(const uint8_t z, const uint8_t a,
- const double coh_b_real, const double coh_b_img,
- const double inc_b_real, const double inc_b_img,
- const double coh_xs, const double inc_xs,
- const double tot_xs, const double abs_xs);
-
- /// The atomic number, or number of protons, for the atom.
- uint8_t z_number;
-
- /// The total number of protons and neutrons, or mass number, for the atom for isotopic averages this is set to zero.
- uint8_t a_number;
-
- /// The real part of the coherent scattering length in fm.
- double coh_scatt_length_real;
-
- /// The imaginary part of the coherent scattering length in fm.
- double coh_scatt_length_img;
-
- /// The real part of the incoherent scattering length in fm.
- double inc_scatt_length_real;
-
- /// The imaginary part of the incoherent scattering length in fm.
- double inc_scatt_length_img;
-
- /// The coherent scattering cross section in barns.
- double coh_scatt_xs;
-
- /// The incoherent scattering cross section in barns.
- double inc_scatt_xs;
-
- /// The total scattering cross section in barns.
- double tot_scatt_xs;
-
- /// The absorption cross section for 2200m/s neutrons in barns.
- double abs_scatt_xs;
-};
-
-DLLExport NeutronAtom getNeutronAtom(const int z_number, const int a_number = 0);
-
-} //Namespace PhysicalConstants
-} //Namespace Kernel
+ namespace PhysicalConstants
+ {
+
+ /**
+ Structure to store neutronic scattering information for the various elements.
+ This is taken from http://www.ncnr.nist.gov/resources/n-lengths/list.html.
+
+ Copyright © 2007-2010 ISIS Rutherford Appleton Laboratory & NScD Oak Ridge National Laboratory
+
+ 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://svn.mantidproject.org/mantid/trunk/Code/Mantid>.
+ Code Documentation is available at: <http://doxygen.mantidproject.org>
+ */
+ struct NeutronAtom {
+
+ /// The reference wavelength value for absorption cross sections
+ static const double ReferenceLambda;
+
+ NeutronAtom(const uint8_t z,
+ const double coh_b_real, const double inc_b_real,
+ const double coh_xs, const double inc_xs,
+ const double tot_xs, const double abs_xs);
+
+ NeutronAtom(const uint8_t z, const uint8_t a,
+ const double coh_b_real, const double inc_b_real,
+ const double coh_xs, const double inc_xs,
+ const double tot_xs, const double abs_xs);
+
+ NeutronAtom(const uint8_t z, const uint8_t a,
+ const double coh_b_real, const double coh_b_img,
+ const double inc_b_real, const double inc_b_img,
+ const double coh_xs, const double inc_xs,
+ const double tot_xs, const double abs_xs);
+
+ /// The atomic number, or number of protons, for the atom.
+ uint8_t z_number;
+
+ /// The total number of protons and neutrons, or mass number,
+ /// for the atom for isotopic averages this is set to zero.
+ uint8_t a_number;
+
+ /// The real part of the coherent scattering length in fm.
+ double coh_scatt_length_real;
+
+ /// The imaginary part of the coherent scattering length in fm.
+ double coh_scatt_length_img;
+
+ /// The real part of the incoherent scattering length in fm.
+ double inc_scatt_length_real;
+
+ /// The imaginary part of the incoherent scattering length in fm.
+ double inc_scatt_length_img;
+
+ /// The coherent scattering cross section in barns.
+ double coh_scatt_xs;
+
+ /// The incoherent scattering cross section in barns.
+ double inc_scatt_xs;
+
+ /// The total scattering cross section in barns.
+ double tot_scatt_xs;
+
+ /// The absorption cross section for 2200m/s neutrons in barns.
+ double abs_scatt_xs;
+ };
+
+ DLLExport NeutronAtom getNeutronAtom(const int z_number, const int a_number = 0);
+
+ } //Namespace PhysicalConstants
} //Namespace Mantid
#endif /* NEUTRONATOM_H_ */
diff --git a/Code/Mantid/Kernel/inc/MantidKernel/PhysicalConstants.h b/Code/Mantid/Kernel/inc/MantidKernel/PhysicalConstants.h
index 379acf444abc5fde3a8b306cfed637bc86e4c624..203235ff37ae5700e65d692e49befa25b1128a6b 100644
--- a/Code/Mantid/Kernel/inc/MantidKernel/PhysicalConstants.h
+++ b/Code/Mantid/Kernel/inc/MantidKernel/PhysicalConstants.h
@@ -52,6 +52,10 @@ namespace PhysicalConstants
/** Muon lifetime. Taken from MuLan experiment on 08/12/2008. */
static const double MuonLifetime = 2.197019e-6;
+
+ /** Standard atmospheric pressure in kPa.
+ * Taken from <http://physics.nist.gov/cgi-bin/cuu/Value?stdatm|search_for=adopted_in!> on 01/12/2010 **/
+ static const double StandardAtmosphere = 101.325;
} // namespace PhysicalConstants
} // namespace Mantid
diff --git a/Code/Mantid/Kernel/inc/MantidKernel/RandomNumberGenerator.h b/Code/Mantid/Kernel/inc/MantidKernel/RandomNumberGenerator.h
index d76519bbdbddc0bfa52cbe941762a10cfab53fef..697db7033302511acafd05368fe37d9282b3d428 100644
--- a/Code/Mantid/Kernel/inc/MantidKernel/RandomNumberGenerator.h
+++ b/Code/Mantid/Kernel/inc/MantidKernel/RandomNumberGenerator.h
@@ -43,7 +43,7 @@ namespace Mantid
/// Virtual destructor to ensure that all inheriting classes have one
virtual ~RandomNumberGenerator() {};
/// Set the random number seed
- virtual void setSeed(long seedValue) = 0;
+ virtual void setSeed(unsigned int seedValue) = 0;
/// Sets the range of the subsequent calls to next;
virtual void setRange(double start, double end) = 0;
/// Generate the next random number in the sequence within the given range.
diff --git a/Code/Mantid/Kernel/inc/MantidKernel/VectorHelper.h b/Code/Mantid/Kernel/inc/MantidKernel/VectorHelper.h
index 77284842f45a430a8e1c896a16c36c4f53f03c33..813a00a939769d337150840e8daa051d22f94c68 100644
--- a/Code/Mantid/Kernel/inc/MantidKernel/VectorHelper.h
+++ b/Code/Mantid/Kernel/inc/MantidKernel/VectorHelper.h
@@ -49,7 +49,7 @@ namespace VectorHelper
// New method to rebin Histogram data, should be faster than previous one
void DLLExport rebinHistogram(const std::vector<double>& xold, const std::vector<double>& yold, const std::vector<double>& eold,
- const std::vector<double>& xnew, std::vector<double>& ynew, std::vector<double>& enew,bool addition);
+ const std::vector<double>& xnew, std::vector<double>& ynew, std::vector<double>& enew,bool addition);
/// Convert an array of bin boundaries to bin centre values.
void DLLExport convertToBinCentre(const std::vector<double> & bin_edges, std::vector<double> & bin_centres);
@@ -59,7 +59,8 @@ namespace VectorHelper
DLLExport std::vector<double> splitStringIntoVector(std::string listString);
DLLExport int getBinIndex(std::vector<double>& bins, const double X );
-
+ // Linearly interpolate between a set of Y values. Assumes the values are set for the calculated nodes
+ DLLExport void linearlyInterpolateY(const std::vector<double> & x, std::vector<double> & y, const double stepSize);
//! Functor used for computing the sum of the square values of a vector, using the accumulate algorithm
template <class T> struct SumGaussError: public std::binary_function<T,T,T>
diff --git a/Code/Mantid/Kernel/src/MersenneTwister.cpp b/Code/Mantid/Kernel/src/MersenneTwister.cpp
index 4b6a7611c3fe3820c25e4a92e129deaccebbd595..955f7a7a0479e5ff08084b2e8bcc2f3992856264 100644
--- a/Code/Mantid/Kernel/src/MersenneTwister.cpp
+++ b/Code/Mantid/Kernel/src/MersenneTwister.cpp
@@ -24,10 +24,10 @@ namespace Mantid
* (Re-)seed the generator
* @param seedValue A seed for the generator
*/
- void MersenneTwister::setSeed(long seedValue)
+ void MersenneTwister::setSeed(unsigned int seedValue)
{
// Bug in earlier versions of this implementation meant
- // that a long could not be past to the seed function
+ // that a unsigned int could not be past to the seed function
m_generator.seed((boost::mt19937::result_type)seedValue);
}
diff --git a/Code/Mantid/Kernel/src/NeutronAtom.cpp b/Code/Mantid/Kernel/src/NeutronAtom.cpp
index 2c154a99ccb7e12c8b8cbb5b4e6773ace41a295e..f652823bd491c74af8ab1596465e2312f838ac30 100644
--- a/Code/Mantid/Kernel/src/NeutronAtom.cpp
+++ b/Code/Mantid/Kernel/src/NeutronAtom.cpp
@@ -1,9 +1,6 @@
-/*
- * NeutronAtom.cpp
- *
- *, Created on: Oct 21, 2010
- *, , Author: pf9
- */
+//------------------------------------------------------------------------------
+// Includes
+//------------------------------------------------------------------------------
#include "MantidKernel/NeutronAtom.h"
#include <algorithm>
#include <limits>
@@ -12,11 +9,13 @@
namespace Mantid
{
-namespace Kernel
-{
+
namespace PhysicalConstants
{
+/// Reference wavelength for absorption cross section values.
+const double NeutronAtom::ReferenceLambda = 1.7982;
+
/**
* Atom constructor
* @param z The atomic number of the atom
@@ -527,5 +526,4 @@ NeutronAtom getNeutronAtom(const int z_number, const int a_number)
}
} // namespace PhysicalConstants
-} // namespace Kernel
} // namespace Mantid
diff --git a/Code/Mantid/Kernel/src/VectorHelper.cpp b/Code/Mantid/Kernel/src/VectorHelper.cpp
index 8788fcc83d6b09798138581ec4ac1faff81bf609..64cb115b68b272946e13da8938f53fedeb0eb608 100644
--- a/Code/Mantid/Kernel/src/VectorHelper.cpp
+++ b/Code/Mantid/Kernel/src/VectorHelper.cpp
@@ -409,6 +409,43 @@ int getBinIndex(std::vector<double>& bins, const double X )
return index;
}
+//-------------------------------------------------------------------------------------------------
+/**
+ * Linearly interpolates between Y points separated by the given step size.
+ * @param x The X array
+ * @param y The Y array with end points and values at stepSize intervals calculated
+ * @param stepSize The distance between each pre-calculated point
+ */
+void linearlyInterpolateY(const std::vector<double> & x, std::vector<double> & y, const double stepSize)
+{
+ int specSize = static_cast<int>(y.size());
+ int xSize = static_cast<int>(x.size());
+ bool isHistogram(xSize == specSize + 1);
+ int step(stepSize), index2(0);
+ double x1 = 0, x2 = 0, y1 = 0, y2 = 0, xp = 0, overgap = 0;
+
+ for (int i = 0; i < specSize - 1; ++i) // Last point has been calculated
+ {
+ if(step == stepSize) //Point numerically integrated, does not need interpolation
+ {
+ x1 = (isHistogram ? (0.5 * (x[i] + x[i + 1])) : x[i]);
+ index2 = ((i + stepSize) >= specSize ? specSize - 1 : (i + stepSize));
+ x2 = (isHistogram ? (0.5 * (x[index2] + x[index2 + 1])) : x[index2]);
+ overgap = 1.0 / (x2 - x1);
+ y1 = y[i];
+ y2 = y[index2];
+ step = 1;
+ continue;
+ }
+ xp = (isHistogram ? (0.5 * (x[i] + x[i + 1])) : x[i]);
+ // Linear interpolation
+ y[i] = (xp - x1) * y2 + (x2 - xp) * y1;
+ y[i] *= overgap;
+ step++;
+ }
+
+}
+
} // End namespace VectorHelper
} // End namespace Kernel
diff --git a/Code/Mantid/Kernel/test/NeutronAtomTest.h b/Code/Mantid/Kernel/test/NeutronAtomTest.h
index 103fe204da0ca1d99afc8d9dd6709c790b6491f3..a041311bdc0b4ededa85e5acdf00799648531210 100644
--- a/Code/Mantid/Kernel/test/NeutronAtomTest.h
+++ b/Code/Mantid/Kernel/test/NeutronAtomTest.h
@@ -5,7 +5,7 @@
#include <stdexcept>
#include "MantidKernel/NeutronAtom.h"
-using namespace Mantid::Kernel::PhysicalConstants;
+using namespace Mantid::PhysicalConstants;
class NeutronAtomTest : public CxxTest::TestSuite
{
diff --git a/Code/Mantid/Kernel/test/RandomNumberGeneratorTest.h b/Code/Mantid/Kernel/test/RandomNumberGeneratorTest.h
index 002d9868a8198e4094850fc46aa05f689d2e77aa..05ee3631410405fc76bab3807e1d56f881e6e386 100644
--- a/Code/Mantid/Kernel/test/RandomNumberGeneratorTest.h
+++ b/Code/Mantid/Kernel/test/RandomNumberGeneratorTest.h
@@ -13,7 +13,7 @@ private:
class FakeRandomNumberGenerator : public Mantid::Kernel::RandomNumberGenerator
{
public:
- void setSeed(long seedValue)
+ void setSeed(unsigned int seedValue)
{
}
void setRange(double start, double end)
diff --git a/Code/Mantid/Nexus/inc/MantidNexus/NexusClasses.h b/Code/Mantid/Nexus/inc/MantidNexus/NexusClasses.h
index 785c8694d3054e79c58c4882ec981d653816b11f..e9f7aea88f70f6c090d18fb0b2a3907e0f261d88 100644
--- a/Code/Mantid/Nexus/inc/MantidNexus/NexusClasses.h
+++ b/Code/Mantid/Nexus/inc/MantidNexus/NexusClasses.h
@@ -180,7 +180,11 @@ namespace Mantid
* @param l Non-negative value makes it read a chunk of dimension rank()-4. i,j,k and l are its indices.
* The rank of the data must be 4
*/
- virtual void load(const int blocksize = 1, int i = -1, int j = -1, int k = -1,int l = -1) {};
+ virtual void load(const int blocksize = 1, int i = -1, int j = -1, int k = -1,int l = -1)
+ {
+ // Avoid compiler warnings
+ (void)blocksize; (void)i; (void)j; (void)k; (void)l;
+ };
protected:
void getData(void* data);
void getSlab(void* data, int start[], int size[]);
diff --git a/Code/Mantid/Nexus/src/LoadMuonNexus2.cpp b/Code/Mantid/Nexus/src/LoadMuonNexus2.cpp
index 8e1fc5e7d652dba9720bb05131b945dab8558d2b..6bb930540154afb5ba2481a161b5b64b77f79a99 100644
--- a/Code/Mantid/Nexus/src/LoadMuonNexus2.cpp
+++ b/Code/Mantid/Nexus/src/LoadMuonNexus2.cpp
@@ -273,6 +273,8 @@ namespace Mantid
*/
void LoadMuonNexus2::loadLogs(API::MatrixWorkspace_sptr ws, NXEntry & entry,int period)
{
+ //Avoid compiler warning
+ (void)period;
std::string start_time = entry.getString("start_time");
diff --git a/Code/Mantid/Nexus/src/LoadSNSNexus.cpp b/Code/Mantid/Nexus/src/LoadSNSNexus.cpp
index c663d4a236cae14db3aafa234d5420c467ec7632..5a6c8ce5784f646d61a93cfcab59f9121ab14c7b 100644
--- a/Code/Mantid/Nexus/src/LoadSNSNexus.cpp
+++ b/Code/Mantid/Nexus/src/LoadSNSNexus.cpp
@@ -109,6 +109,7 @@ void LoadSNSNexus::exec()
*/
API::Workspace_sptr LoadSNSNexus::loadEntry(NXEntry entry,int period, double progress_start, double progress_end)
{
+ (void)period;
std::cerr << "loadEntry00:" << std::endl;// REMOVE
// To keep sorted bank names
std::set<std::string,CompareBanks> banks;
diff --git a/Code/Mantid/Nexus/src/NexusClasses.cpp b/Code/Mantid/Nexus/src/NexusClasses.cpp
index 284ff0cdce3db47b8d79fa70dd3f7fbacf90b373..7b3242766e782c5ead3a4a8e49640520be9b657d 100644
--- a/Code/Mantid/Nexus/src/NexusClasses.cpp
+++ b/Code/Mantid/Nexus/src/NexusClasses.cpp
@@ -417,6 +417,7 @@ NXRoot::NXRoot(const std::string& fname)
NXRoot::NXRoot(const std::string& fname,const std::string& entry)
:m_filename(fname)
{
+ (void)entry;
// Open NeXus file
NXstatus stat=NXopen(m_filename.c_str(), NXACC_CREATE5, &m_fileID);
if(stat==NX_ERROR)
diff --git a/Code/Mantid/PythonAPI/MantidFramework.py b/Code/Mantid/PythonAPI/MantidFramework.py
index 1e228c56269efa3fb379a5b8dc004aec99fa14a1..db25215e63563a054e4ca603ab071cf9f3c8da1d 100644
--- a/Code/Mantid/PythonAPI/MantidFramework.py
+++ b/Code/Mantid/PythonAPI/MantidFramework.py
@@ -5,7 +5,6 @@ import platform
import sys
import types
import copy
-import sets
import warnings
import __builtin__
import __main__