BraggScatterer is a general interface for representing scatterers in the unit cell of a periodic structure. More...

#include <BraggScatterer.h>

Inheritance diagram for Mantid::Geometry::BraggScatterer:

Public Member Functions
	BraggScatterer ()
	Default constructor.

double	calculateFSquared (const Kernel::V3D &hkl) const
	Returns \|F(hkl)\|^2.

virtual StructureFactor	calculateStructureFactor (const Kernel::V3D &hkl) const =0

virtual BraggScatterer_sptr	clone () const =0

void	initialize ()
	Initialization method that calls declareProperties() and sets initialized state to true.

bool	isInitialized ()
	Returns whether the instance has been initialized.

bool	isPropertyExposedToComposite (const std::string &propertyName) const
	Checks whether a property with the given name is exposed to BraggScattererComposite.

bool	isPropertyExposedToComposite (Kernel::Property *property) const
	Checks if a property is exposed to BraggScattererComposite or throws std::invalid_argument if a null-pointer is supplied.

virtual std::string	name () const =0

Public Member Functions inherited from Mantid::Kernel::PropertyManager
::Json::Value	asJson (bool withDefaultValues=false) const override
	Return the property manager serialized as a json object.

std::string	asString (bool withDefaultValues=false) const override
	Return the property manager serialized as a string.

void	clear () override final
	Clears the whole property map.

PropertyManager *	cloneInTimeROI (const Kernel::TimeROI &timeROI)
	Create a partial copy of this object such that every time series property is cloned according to the input TimeROI.

void	declareOrReplaceProperty (std::unique_ptr< Property > p, const std::string &doc="") override
	Add or replace a property in the list of managed properties.

void	declareProperty (const std::string &name, const char *value, const std::string &doc, IValidator_sptr validator=std::make_shared< NullValidator >(), const unsigned int direction=Direction::Input)
	Specialised version of declareProperty template method to prevent the creation of a PropertyWithValue of type const char* if an argument in quotes is passed (it will be converted to a string).

void	declareProperty (const std::string &name, const char *value, const unsigned int direction)
	Add a property of string type to the list of managed properties.

void	declareProperty (const std::string &name, const char *value, IValidator_sptr validator=std::make_shared< NullValidator >(), const std::string &doc=std::string(), const unsigned int direction=Direction::Input)
	Specialised version of declareProperty template method to prevent the creation of a PropertyWithValue of type const char* if an argument in quotes is passed (it will be converted to a string).

template<typename T >
void	declareProperty (const std::string &name, T value, const std::string &doc, const unsigned int direction=Direction::Input)
	Add a property to the list of managed properties with no validator.

template<typename T >
void	declareProperty (const std::string &name, T value, const unsigned int direction)
	Add a property of the template type to the list of managed properties.

template<typename T >
void	declareProperty (const std::string &name, T value, IValidator_sptr validator=std::make_shared< NullValidator >(), const std::string &doc="", const unsigned int direction=Direction::Input)
	Add a property of the template type to the list of managed properties.

void	declareProperty (std::unique_ptr< Property > p, const std::string &doc="") override
	Add a property to the list of managed properties.

virtual void	declareProperty (std::unique_ptr< Property > p, const std::string &doc="")=0
	Function to declare properties (i.e. store them)

bool	existsProperty (const std::string &name) const override
	Checks whether the named property is already in the list of managed property.

void	filterByProperty (Mantid::Kernel::LogFilter *logFilter, const std::vector< std::string > &excludedFromFiltering=std::vector< std::string >()) override
	Filter the managed properties by the given boolean property mask.

std::vector< std::string >	getDeclaredPropertyNames () const noexcept override
	Return the list of declared property names.

Property *	getPointerToProperty (const std::string &name) const override
	Get a property by name.

const std::vector< Property * > &	getProperties () const override
	Get the list of managed properties.

TypedValue	getProperty (const std::string &name) const override
	Get the value of a property.

std::string	getPropertyValue (const std::string &name) const override
	Get the value of a property as a string.

bool	operator!= (const PropertyManager &other) const

PropertyManager &	operator+= (const PropertyManager &rhs)
	Addition operator.

PropertyManager &	operator= (const PropertyManager &)
	Assignment operator - performs a deep copy.

bool	operator== (const PropertyManager &other) const

size_t	propertyCount () const override
	Count the number of properties under management.

	PropertyManager ()
	Default constructor.

	PropertyManager (const PropertyManager &)
	copy constructor

void	removeDataOutsideTimeROI (const Kernel::TimeROI &timeROI)
	For time series properties, remove time values outside of TimeROI regions, each defined as [roi_begin,roi_end].

void	removeProperty (const std::string &name, const bool delproperty=true) override
	removes the property from properties map

void	resetProperties () override
	Reset property values back to initial values (blank or default values)

void	setProperties (const ::Json::Value &jsonValue, const std::unordered_set< std::string > &ignoreProperties=std::unordered_set< std::string >(), bool createMissing=false) override
	Set the ordered list of properties by a json value collection.

void	setProperties (const ::Json::Value &jsonValue, IPropertyManager *targetPropertyManager, const std::unordered_set< std::string > &ignoreProperties=std::unordered_set< std::string >(), bool createMissing=false)
	Set the ordered list of properties by a json value collection.

void	setProperties (const std::string &propertiesJson, const std::unordered_set< std::string > &ignoreProperties=std::unordered_set< std::string >(), bool createMissing=false) override
	Set the ordered list of properties by one string of values, separated by semicolons.

void	setProperties (const std::string &propertiesJson, IPropertyManager *targetPropertyManager, const std::unordered_set< std::string > &ignoreProperties, bool createMissing=false)
	Set the ordered list of properties by one string of values, separated by semicolons.

void	setPropertiesWithString (const std::string &propertiesString, const std::unordered_set< std::string > &ignoreProperties=std::unordered_set< std::string >()) override
	Sets all the declared properties from a string.

void	setPropertyOrdinal (const int &index, const std::string &value) override
	Set the value of a property by an index N.B.

void	setPropertyValue (const std::string &name, const std::string &value) override
	Set the value of a property by string N.B.

void	setPropertyValueFromJson (const std::string &name, const Json::Value &value) override
	Set the value of a property by Json::Value.

std::unique_ptr< Property >	takeProperty (const size_t index) override
	removes the property from the properties map and returns a pointer to it

bool	validateProperties () const override
	Validates all the properties in the collection.

virtual	~PropertyManager () override
	Virtual destructor.

Public Member Functions inherited from Mantid::Kernel::IPropertyManager
void	declareProperty (const std::string &name, const char *value, const std::string &doc, IValidator_sptr validator=std::make_shared< NullValidator >(), const unsigned int direction=Direction::Input)
	Specialised version of declareProperty template method to prevent the creation of a PropertyWithValue of type const char* if an argument in quotes is passed (it will be converted to a string).

void	declareProperty (const std::string &name, const char *value, const unsigned int direction)
	Add a property of string type to the list of managed properties.

void	declareProperty (const std::string &name, const char *value, IValidator_sptr validator=std::make_shared< NullValidator >(), const std::string &doc=std::string(), const unsigned int direction=Direction::Input)
	Specialised version of declareProperty template method to prevent the creation of a PropertyWithValue of type const char* if an argument in quotes is passed (it will be converted to a string).

template<typename T >
void	declareProperty (const std::string &name, T value, const std::string &doc, const unsigned int direction=Direction::Input)
	Add a property to the list of managed properties with no validator.

template<typename T >
void	declareProperty (const std::string &name, T value, const unsigned int direction)
	Add a property of the template type to the list of managed properties.

template<typename T >
void	declareProperty (const std::string &name, T value, IValidator_sptr validator=std::make_shared< NullValidator >(), const std::string &doc="", const unsigned int direction=Direction::Input)
	Add a property of the template type to the list of managed properties.

std::vector< Property * >	getPropertiesInGroup (const std::string &group) const
	Get the list of managed properties in a given group.

IPropertyManager *	setProperty (const std::string &name, const char *value)
	Specialised version of setProperty template method to handle const char *.

IPropertyManager *	setProperty (const std::string &name, const std::string &value)
	Specialised version of setProperty template method to handle std::string.

template<typename T >
IPropertyManager *	setProperty (const std::string &name, const T &value)
	Templated method to set the value of a PropertyWithValue.

template<typename T >
IPropertyManager *	setProperty (const std::string &name, std::unique_ptr< T > value)
	Templated method to set the value of a PropertyWithValue from a std::unique_ptr.

void	setPropertyGroup (const std::string &name, const std::string &group)
	Set the group for a given property.

void	setPropertySettings (const std::string &name, std::unique_ptr< IPropertySettings > settings)

void	updatePropertyValues (const IPropertyManager &other)
	Update values of the existing properties.

virtual	~IPropertyManager ()=default

Protected Member Functions
virtual void	declareProperties ()
	Base implementation does nothing - for implementing classes only.

void	exposePropertyToComposite (const std::string &propertyName)
	Exposes the property with the supplied name to BraggScattererComposite.

const std::string &	getPropagatingGroupName () const
	Returns the group name that is used to mark properties that are propagated.

void	unexposePropertyFromComposite (const std::string &propertyName)
	Removes exposure to composite for specified property.

Protected Member Functions inherited from Mantid::Kernel::PropertyManager
Property *	getPointerToPropertyOrdinal (const int &index) const override
	Get a property by an index.

Property *	getPointerToPropertyOrNull (const std::string &name) const
	Get a property by name.

Protected Member Functions inherited from Mantid::Kernel::IPropertyManager
virtual void	afterPropertySet (const std::string &)
	Override this method to perform a custom action right after a property was set.

template<typename T >
T	getValue (const std::string &name) const
	Templated method to get the value of a property.

template<>
MANTID_KERNEL_DLL PropertyManager_sptr	getValue (const std::string &name) const

template<>
MANTID_KERNEL_DLL PropertyManager_const_sptr	getValue (const std::string &name) const

Private Attributes
bool	m_isInitialized

std::string	m_propagatingGroupName

Additional Inherited Members
Static Public Member Functions inherited from Mantid::Kernel::PropertyManager
static std::string	getInvalidValuesFilterLogName (const std::string &logName)
	Gets the correct log name for the matching invalid values log for a given log name.

static std::string	getLogNameFromInvalidValuesFilter (const std::string &logName)

static bool	isAnInvalidValuesFilterLog (const std::string &logName)
	Determine if the log's name has a substring indicating it should not be filtered.

Static Public Attributes inherited from Mantid::Kernel::PropertyManager
static const std::string	INVALID_VALUES_SUFFIX = "_invalid_values"

Detailed Description

BraggScatterer is a general interface for representing scatterers in the unit cell of a periodic structure.

Since there are many possibilities of modelling scatterers, BraggScatterer is derived from PropertyManager. This way, new scatterers with very different parameters can be added easily.

New implementations must override the declareProperties method and define any parameters there. For most applications it should be easier to inherit from BraggScattererInCrystalStructure, which provides some default properties that are useful in many cases. CompositeBraggScatterer is designed to combine several scatterers.

CompositeBraggScatterer does not declare any properties by itself. For some properties it makes sense to be equal for all scatterers in the composite. This behavior can be achieved by calling the method makePropertyPropagating after it has been declared. Examples are the UnitCell and SpaceGroup properties in BraggScattererInCrystalStructure.

Construction of concrete scatterers is done through ScattererFactory.

Author: Michael Wedel, Paul Scherrer Institut - SINQ

Date: 20/10/2014

Definition at line 53 of file BraggScatterer.h.

Constructor & Destructor Documentation

◆ BraggScatterer()

Mantid::Geometry::BraggScatterer::BraggScatterer ( )

Default constructor.

Definition at line 14 of file BraggScatterer.cpp.

Member Function Documentation

◆ calculateFSquared()

double Mantid::Geometry::BraggScatterer::calculateFSquared ( const Kernel::V3D & hkl ) const

Returns |F(hkl)|^2.

Definition at line 29 of file BraggScatterer.cpp.

References calculateStructureFactor().

◆ calculateStructureFactor()

virtual StructureFactor Mantid::Geometry::BraggScatterer::calculateStructureFactor ( const Kernel::V3D & hkl ) const

pure virtual

Implemented in Mantid::Geometry::CompositeBraggScatterer, and Mantid::Geometry::IsotropicAtomBraggScatterer.

Referenced by calculateFSquared().

◆ clone()

virtual BraggScatterer_sptr Mantid::Geometry::BraggScatterer::clone ( ) const

pure virtual

Implemented in Mantid::Geometry::CompositeBraggScatterer, and Mantid::Geometry::IsotropicAtomBraggScatterer.

◆ declareProperties()

virtual void Mantid::Geometry::BraggScatterer::declareProperties ( )

inlineprotectedvirtual

Base implementation does nothing - for implementing classes only.

Reimplemented in Mantid::Geometry::BraggScattererInCrystalStructure.

Definition at line 71 of file BraggScatterer.h.

Referenced by initialize().

◆ exposePropertyToComposite()

void Mantid::Geometry::BraggScatterer::exposePropertyToComposite ( const std::string & propertyName )

protected

Exposes the property with the supplied name to BraggScattererComposite.

When a property is marked to be exposed to BraggScattererComposite, the composite also declares this property and tries to propagate the value assigned to the composite's property to all its members.

Parameters

propertyName :: Name of the parameter that should be exposed.

Definition at line 62 of file BraggScatterer.cpp.

References m_propagatingGroupName, and Mantid::Kernel::IPropertyManager::setPropertyGroup().

Referenced by Mantid::Geometry::BraggScattererInCrystalStructure::declareProperties().