CompositeBraggScatterer accumulates scatterers, for easier calculation of structure factors. More...

#include <CompositeBraggScatterer.h>

Inheritance diagram for Mantid::Geometry::CompositeBraggScatterer:

Public Member Functions
virtual void	addScatterer (const BraggScatterer_sptr &scatterer)
	Clones the supplied scatterer, assigns the internal space group and unit cell to the clone and adds it to the composite.

void	addScatterers (const std::vector< BraggScatterer_sptr > &scatterer)
	Adds scatterers and assigns clones of the supplied ones.

StructureFactor	calculateStructureFactor (const Kernel::V3D &hkl) const override
	Calculates the structure factor for the given HKL by summing all contributions from contained scatterers.

BraggScatterer_sptr	clone () const override
	Recursively clones all contained scatterers and returns the resulting composite.

	CompositeBraggScatterer ()
	Default constructor.

BraggScatterer_sptr	getScatterer (size_t i) const
	Returns the i-th scatterer or throws an std::out_of_range exception.

const std::vector< BraggScatterer_sptr > &	getScatterers () const
	Returns the scatterers.

std::string	name () const override

size_t	nScatterers () const
	Returns the number of scatterers contained in the composite.

void	removeAllScatterers ()
	Removes all scatterers.

void	removeScatterer (size_t i)
	Removes the i-th scatterer from the composite or throws an std::out_of_range exception.

void	setScatterers (const std::vector< BraggScatterer_sptr > &scatterers)
	Clears all scatterers and assigns clones of the supplied ones.

Public Member Functions inherited from Mantid::Geometry::BraggScatterer
	BraggScatterer ()
	Default constructor.

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

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.

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

Static Public Member Functions
static CompositeBraggScatterer_sptr	create ()
	Static method that creates a new instance of CompositeBraggScatterer and returns it (wrapped by a smart pointer).

static CompositeBraggScatterer_sptr	create (const std::vector< BraggScatterer_sptr > &scatterers)
	Creates and empty CompositeBraggScatterer and adds all scatterers contained in the supplied vector.

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.

Protected Member Functions
void	addScattererImplementation (const BraggScatterer_sptr &scatterer)
	This method performs the actual cloning and adding of a new scatterer.

void	afterPropertySet (const std::string &propertyName) override
	Makes sure that space group and unit cell are propagated to all stored scatterers.

std::map< std::string, size_t >	getPropertyCountMap () const
	Returns a map with all declared property names and 0.

void	propagateProperty (const std::string &propertyName)
	Propagates the given property to all contained scatterers that have this property.

void	propagatePropertyToScatterer (BraggScatterer_sptr &scatterer, const std::string &propertyName, const std::string &propertyValue)

void	redeclareProperties ()
	Synchronize properties with scatterer members.

void	removeScattererImplementation (size_t i)
	This method performs the actual removal of the i-th scatterer.

Protected Member Functions inherited from Mantid::Geometry::BraggScatterer
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
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

Protected Attributes
std::vector< BraggScatterer_sptr >	m_scatterers

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

Detailed Description

CompositeBraggScatterer accumulates scatterers, for easier calculation of structure factors.

Scatterers can be added through the method addScatterer. The supplied scatterer is not stored directly, it is cloned instead, so there is a new instance. The original instance is not modified at all.

For structure factor calculations, all contributions from contained scatterers are summed. Contained scatterers may be CompositeBraggScatterers themselves, so it's possible to build up elaborate structures.

There are two ways of creating instances of CompositeBraggScatterer. The first possibility is to use BraggScattererFactory, just like for other implementations of BraggScatterer. Additionally there is a static method CompositeBraggScatterer::create, which creates a composite scatterer of the supplied vector of scatterers.

CompositeBraggScatterer does not declare any methods by itself, instead it exposes some properties of the contained scatterers (those which were marked using exposePropertyToComposite). When these properties are set, their values are propagated to all members of the composite. The default behavior when new properties are declared in subclasses of BraggScatterer is not to expose them in this way.

Author: Michael Wedel, Paul Scherrer Institut - SINQ

Date: 21/10/2014

Definition at line 49 of file CompositeBraggScatterer.h.

Constructor & Destructor Documentation

◆ CompositeBraggScatterer()

Mantid::Geometry::CompositeBraggScatterer::CompositeBraggScatterer ( )

Default constructor.

Definition at line 16 of file CompositeBraggScatterer.cpp.

Member Function Documentation

◆ addScatterer()

void Mantid::Geometry::CompositeBraggScatterer::addScatterer ( const BraggScatterer_sptr & scatterer )

virtual

Clones the supplied scatterer, assigns the internal space group and unit cell to the clone and adds it to the composite.

Definition at line 52 of file CompositeBraggScatterer.cpp.

References addScattererImplementation(), and redeclareProperties().

◆ addScattererImplementation()

void Mantid::Geometry::CompositeBraggScatterer::addScattererImplementation ( const BraggScatterer_sptr & scatterer )

protected

This method performs the actual cloning and adding of a new scatterer.

Definition at line 146 of file CompositeBraggScatterer.cpp.

References m_scatterers.

Referenced by addScatterer(), and addScatterers().

◆ addScatterers()

void Mantid::Geometry::CompositeBraggScatterer::addScatterers ( const std::vector< BraggScatterer_sptr > & scatterer )

Adds scatterers and assigns clones of the supplied ones.

Definition at line 58 of file CompositeBraggScatterer.cpp.

References addScattererImplementation(), and redeclareProperties().

Referenced by setScatterers().

◆ afterPropertySet()

void Mantid::Geometry::CompositeBraggScatterer::afterPropertySet ( const std::string & propertyName )

overrideprotectedvirtual

Makes sure that space group and unit cell are propagated to all stored scatterers.

Reimplemented from Mantid::Kernel::IPropertyManager.

Definition at line 123 of file CompositeBraggScatterer.cpp.

References propagateProperty().

◆ calculateStructureFactor()

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

overridevirtual

Calculates the structure factor for the given HKL by summing all contributions from contained scatterers.

Implements Mantid::Geometry::BraggScatterer.

Definition at line 114 of file CompositeBraggScatterer.cpp.

References m_scatterers.

◆ clone()

BraggScatterer_sptr Mantid::Geometry::CompositeBraggScatterer::clone ( ) const

overridevirtual

Recursively clones all contained scatterers and returns the resulting composite.

Implements Mantid::Geometry::BraggScatterer.

Definition at line 39 of file CompositeBraggScatterer.cpp.

References Mantid::Kernel::PropertyManager::asString(), clone(), and m_scatterers.

Referenced by clone().

◆ create() [1/2]

CompositeBraggScatterer_sptr Mantid::Geometry::CompositeBraggScatterer::create ( )

static

Static method that creates a new instance of CompositeBraggScatterer and returns it (wrapped by a smart pointer).

Definition at line 20 of file CompositeBraggScatterer.cpp.

Referenced by create(), Mantid::Geometry::CrystalStructure::CrystalStructure(), and Mantid::Geometry::CrystalStructure::initializeScatterers().

◆ create() [2/2]

CompositeBraggScatterer_sptr Mantid::Geometry::CompositeBraggScatterer::create ( const std::vector< BraggScatterer_sptr > & scatterers )

static

Creates and empty CompositeBraggScatterer and adds all scatterers contained in the supplied vector.

Definition at line 29 of file CompositeBraggScatterer.cpp.

References create().

◆ getPropertyCountMap()

std::map< std::string, size_t > Mantid::Geometry::CompositeBraggScatterer::getPropertyCountMap ( ) const

protected

Returns a map with all declared property names and 0.

Definition at line 197 of file CompositeBraggScatterer.cpp.

References Mantid::Kernel::PropertyManager::getProperties().

Referenced by redeclareProperties().

◆ getScatterer()

BraggScatterer_sptr Mantid::Geometry::CompositeBraggScatterer::getScatterer ( size_t i ) const

Returns the i-th scatterer or throws an std::out_of_range exception.

Definition at line 75 of file CompositeBraggScatterer.cpp.

References m_scatterers, and nScatterers().

◆ getScatterers()

const std::vector< BraggScatterer_sptr > & Mantid::Geometry::CompositeBraggScatterer::getScatterers ( ) const

Returns the scatterers.

Definition at line 84 of file CompositeBraggScatterer.cpp.

References m_scatterers.

◆ name()

std::string Mantid::Geometry::CompositeBraggScatterer::name ( ) const

inlineoverridevirtual

Implements Mantid::Geometry::BraggScatterer.

Definition at line 56 of file CompositeBraggScatterer.h.

◆ nScatterers()

size_t Mantid::Geometry::CompositeBraggScatterer::nScatterers ( ) const

Returns the number of scatterers contained in the composite.

Definition at line 72 of file CompositeBraggScatterer.cpp.

References m_scatterers.

Referenced by getScatterer(), removeAllScatterers(), and removeScattererImplementation().

◆ propagateProperty()

void Mantid::Geometry::CompositeBraggScatterer::propagateProperty ( const std::string & propertyName )

protected

Propagates the given property to all contained scatterers that have this property.

Definition at line 127 of file CompositeBraggScatterer.cpp.

References Mantid::Kernel::PropertyManager::getPropertyValue(), m_scatterers, and propagatePropertyToScatterer().

Referenced by afterPropertySet().

◆ propagatePropertyToScatterer()

void Mantid::Geometry::CompositeBraggScatterer::propagatePropertyToScatterer	(	BraggScatterer_sptr &	scatterer,
		const std::string &	propertyName,
		const std::string &	propertyValue
	)

protected

Definition at line 135 of file CompositeBraggScatterer.cpp.

Referenced by propagateProperty(), and redeclareProperties().

◆ redeclareProperties()

void Mantid::Geometry::CompositeBraggScatterer::redeclareProperties ( )

protected

Synchronize properties with scatterer members.

This method synchronizes the properties of CompositeBraggScatterer with the properties of the contained BraggScatterer instances. It adds new properties if required and removed properties that are no longer used (for example because the member that introduced the property has been removed).

Definition at line 163 of file CompositeBraggScatterer.cpp.

References Mantid::Kernel::PropertyManager::declareProperty(), Mantid::Kernel::PropertyManager::existsProperty(), Mantid::Geometry::BraggScatterer::getPropagatingGroupName(), getPropertyCountMap(), Mantid::Kernel::PropertyManager::getPropertyValue(), m_scatterers, propagatePropertyToScatterer(), and Mantid::Kernel::PropertyManager::removeProperty().

Referenced by addScatterer(), addScatterers(), removeAllScatterers(), and removeScatterer().