#include <SpaceGroupFactory.h>

Public Member Functions
SpaceGroup_const_sptr	createSpaceGroup (const std::string &hmSymbol)
	Creates a space group given the Hermann-Mauguin symbol, throws std::invalid_argument if symbol is not registered. More...

bool	isSubscribed (const std::string &hmSymbol) const
	Returns true if space group with given symbol is subscribed. More...

bool	isSubscribed (size_t number) const
	Returns true if space group with given number is subscribed. More...

std::vector< size_t >	subscribedSpaceGroupNumbers () const
	Returns a vector with all subscribed space group numbers. More...

std::vector< std::string >	subscribedSpaceGroupSymbols () const
	Returns a vector with all subscribed space group symbols. More...

std::vector< std::string >	subscribedSpaceGroupSymbols (const PointGroup_sptr &pointGroup)

std::vector< std::string >	subscribedSpaceGroupSymbols (size_t number) const
	Returns a vector with all symbols that correspond to a space group number. More...

void	subscribeGeneratedSpaceGroup (size_t number, const std::string &hmSymbol, const std::string &generators)
	Subscribes a space group into the factory using generators. More...

template<typename T >
void	subscribeOrthorhombicSpaceGroup (size_t number, const std::string &hmSymbol, const std::string &generatorString)
	Specialized method to subscribe an orthorhombic space group. More...

void	subscribeTabulatedSpaceGroup (size_t number, const std::string &hmSymbol, const std::string &symmetryOperations)
	Subscribes a "tabulated space group" into the factory where all symmetry operations need to be supplied, including centering. More...

template<typename T >
void	subscribeUsingGenerator (size_t number, const std::string &hmSymbol, const std::string &generatorString)
	Templated method to subscribe other generators than the ones provided here. More...

void	unsubscribeSpaceGroup (const std::string &hmSymbol)
	Unsubscribes the space group with the given Hermann-Mauguin symbol, but throws std::invalid_argument if symbol is not registered. More...

virtual	~SpaceGroupFactoryImpl ()=default

Protected Member Functions
SpaceGroup_const_sptr	constructFromPrototype (const SpaceGroup_const_sptr &prototype) const
	Returns a copy-constructed instance of the supplied space group prototype object. More...

void	fillPointGroupMap ()
	Fills the internal multimap that maintains the mapping between space and point groups. More...

SpaceGroup_const_sptr	getPrototype (const std::string &hmSymbol)
	Returns a prototype object for the requested space group. More...

std::string	getTransformedSymbolOrthorhombic (const std::string &hmSymbol, const std::string &transformation) const
	Method to get the transformed symbol of an orthorhombic space group under the supplied transformation. More...

	SpaceGroupFactoryImpl ()
	Constructor cannot be called, since SingletonHolder is used. More...

void	subscribe (const AbstractSpaceGroupGenerator_sptr &generator)
	Puts the space group factory into the factory. More...

Protected Attributes
std::map< std::string, AbstractSpaceGroupGenerator_sptr >	m_generatorMap

std::multimap< size_t, std::string >	m_numberMap

std::multimap< std::string, std::string >	m_pointGroupMap

Friends
struct	Mantid::Kernel::CreateUsingNew< SpaceGroupFactoryImpl >

Detailed Description

Definition at line 130 of file SpaceGroupFactory.h.

Constructor & Destructor Documentation

◆ ~SpaceGroupFactoryImpl()

virtual Mantid::Geometry::SpaceGroupFactoryImpl::~SpaceGroupFactoryImpl ( )

virtualdefault

◆ SpaceGroupFactoryImpl()

Mantid::Geometry::SpaceGroupFactoryImpl::SpaceGroupFactoryImpl ( )

protected

Constructor cannot be called, since SingletonHolder is used.

Definition at line 411 of file SpaceGroupFactory.cpp.

References Mantid::Kernel::SingletonHolder< T >::Instance().

Member Function Documentation

◆ constructFromPrototype()

SpaceGroup_const_sptr Mantid::Geometry::SpaceGroupFactoryImpl::constructFromPrototype ( const SpaceGroup_const_sptr & prototype ) const

protected

Returns a copy-constructed instance of the supplied space group prototype object.

Definition at line 370 of file SpaceGroupFactory.cpp.

Referenced by createSpaceGroup().

◆ createSpaceGroup()

SpaceGroup_const_sptr Mantid::Geometry::SpaceGroupFactoryImpl::createSpaceGroup ( const std::string & hmSymbol )

Creates a space group given the Hermann-Mauguin symbol, throws std::invalid_argument if symbol is not registered.

Definition at line 213 of file SpaceGroupFactory.cpp.

References constructFromPrototype(), getPrototype(), and isSubscribed().

◆ fillPointGroupMap()

void Mantid::Geometry::SpaceGroupFactoryImpl::fillPointGroupMap ( )

protected

Fills the internal multimap that maintains the mapping between space and point groups.

Definition at line 376 of file SpaceGroupFactory.cpp.

References getPrototype(), m_generatorMap, and m_pointGroupMap.

Referenced by subscribedSpaceGroupSymbols().

◆ getPrototype()

SpaceGroup_const_sptr Mantid::Geometry::SpaceGroupFactoryImpl::getPrototype ( const std::string & hmSymbol )

protected

Returns a prototype object for the requested space group.

Definition at line 387 of file SpaceGroupFactory.cpp.

References m_generatorMap.

Referenced by createSpaceGroup(), and fillPointGroupMap().

◆ getTransformedSymbolOrthorhombic()

std::string Mantid::Geometry::SpaceGroupFactoryImpl::getTransformedSymbolOrthorhombic	(	const std::string &	hmSymbol,
		const std::string &	transformation
	)		const

protected

Method to get the transformed symbol of an orthorhombic space group under the supplied transformation.

Definition at line 328 of file SpaceGroupFactory.cpp.

References Mantid::Geometry::SymmetryOperation::inverse().

◆ isSubscribed() [1/2]

bool Mantid::Geometry::SpaceGroupFactoryImpl::isSubscribed ( const std::string & hmSymbol ) const

Returns true if space group with given symbol is subscribed.

Definition at line 222 of file SpaceGroupFactory.cpp.

References m_generatorMap.

Referenced by createSpaceGroup(), and unsubscribeSpaceGroup().

◆ isSubscribed() [2/2]

bool Mantid::Geometry::SpaceGroupFactoryImpl::isSubscribed ( size_t number ) const

Returns true if space group with given number is subscribed.

Definition at line 227 of file SpaceGroupFactory.cpp.

References m_numberMap.

◆ subscribe()

void Mantid::Geometry::SpaceGroupFactoryImpl::subscribe ( const AbstractSpaceGroupGenerator_sptr & generator )

protected

Puts the space group factory into the factory.

Definition at line 398 of file SpaceGroupFactory.cpp.

References m_generatorMap, m_numberMap, and m_pointGroupMap.

◆ subscribedSpaceGroupNumbers()

std::vector< size_t > Mantid::Geometry::SpaceGroupFactoryImpl::subscribedSpaceGroupNumbers ( ) const

Returns a vector with all subscribed space group numbers.

Definition at line 252 of file SpaceGroupFactory.cpp.

References m_numberMap.

Referenced by export_SpaceGroupFactory().

◆ subscribedSpaceGroupSymbols() [1/3]

std::vector< std::string > Mantid::Geometry::SpaceGroupFactoryImpl::subscribedSpaceGroupSymbols ( ) const

Returns a vector with all subscribed space group symbols.

Definition at line 230 of file SpaceGroupFactory.cpp.

References m_generatorMap.

◆ subscribedSpaceGroupSymbols() [2/3]

std::vector< std::string > Mantid::Geometry::SpaceGroupFactoryImpl::subscribedSpaceGroupSymbols ( const PointGroup_sptr & pointGroup )

Definition at line 263 of file SpaceGroupFactory.cpp.

References fillPointGroupMap(), and m_pointGroupMap.

◆ subscribedSpaceGroupSymbols() [3/3]

std::vector< std::string > Mantid::Geometry::SpaceGroupFactoryImpl::subscribedSpaceGroupSymbols ( size_t number ) const

Returns a vector with all symbols that correspond to a space group number.

Definition at line 239 of file SpaceGroupFactory.cpp.

References m_numberMap.

◆ subscribeGeneratedSpaceGroup()

void Mantid::Geometry::SpaceGroupFactoryImpl::subscribeGeneratedSpaceGroup	(	size_t	number,
		const std::string &	hmSymbol,
		const std::string &	generators
	)

Subscribes a space group into the factory using generators.

With this method one can register a space group that is generated by an algorithm based on the instructions in [1]. Currently it's important that the Herrman-Mauguin symbol starts with an upper case letter, because that is used to generate centering translations (it should be upper case anyway).

The method will throw an exception if the number or symbol is already registered.

[1] Shmueli, U. Acta Crystallogr. A 40, 559–567 (1984). http://dx.doi.org/10.1107/S0108767384001161

Parameters

number	:: Space group number (ITA)
hmSymbol	:: Herrman-Mauguin symbol with upper case first letter
generators	:: Generating symmetry operations.

Definition at line 314 of file SpaceGroupFactory.cpp.

◆ subscribeOrthorhombicSpaceGroup()

template<typename T >

void Mantid::Geometry::SpaceGroupFactoryImpl::subscribeOrthorhombicSpaceGroup	(	size_t	number,
		const std::string &	hmSymbol,
		const std::string &	generatorString
	)

inline

Specialized method to subscribe an orthorhombic space group.

For each orthorhombic space group there may be 6 different settings resulting from the permutation of axes. Instead of supplying all of them manually it's enough to supply generators for the standard setting and the other settings (if they exist, for space groups like P222 all 6 are the same) are then generated automatically using the transformation matrices given in table 5.1.3.1 in ITA (p. 80).

Parameters

number	:: Space group number (ITA)
hmSymbol	:: Herrman-Mauguin symbol (standard setting)
generatorString	:: Generating symmetry operations (standard setting)

Definition at line 178 of file SpaceGroupFactory.h.

◆ subscribeTabulatedSpaceGroup()

void Mantid::Geometry::SpaceGroupFactoryImpl::subscribeTabulatedSpaceGroup	(	size_t	number,
		const std::string &	hmSymbol,
		const std::string &	symmetryOperations
	)

Subscribes a "tabulated space group" into the factory where all symmetry operations need to be supplied, including centering.

Definition at line 321 of file SpaceGroupFactory.cpp.

◆ subscribeUsingGenerator()

template<typename T >

void Mantid::Geometry::SpaceGroupFactoryImpl::subscribeUsingGenerator	(	size_t	number,
		const std::string &	hmSymbol,
		const std::string &	generatorString
	)

inline

Templated method to subscribe other generators than the ones provided here.

Definition at line 153 of file SpaceGroupFactory.h.

◆ unsubscribeSpaceGroup()

void Mantid::Geometry::SpaceGroupFactoryImpl::unsubscribeSpaceGroup ( const std::string & hmSymbol )

Unsubscribes the space group with the given Hermann-Mauguin symbol, but throws std::invalid_argument if symbol is not registered.

Definition at line 282 of file SpaceGroupFactory.cpp.

References isSubscribed(), m_generatorMap, and m_numberMap.

Friends And Related Function Documentation

◆ Mantid::Kernel::CreateUsingNew< SpaceGroupFactoryImpl >

friend struct Mantid::Kernel::CreateUsingNew< SpaceGroupFactoryImpl >

friend

Definition at line 220 of file SpaceGroupFactory.h.

Member Data Documentation

◆ m_generatorMap

std::map<std::string, AbstractSpaceGroupGenerator_sptr> Mantid::Geometry::SpaceGroupFactoryImpl::m_generatorMap

protected

Definition at line 217 of file SpaceGroupFactory.h.

Referenced by fillPointGroupMap(), getPrototype(), isSubscribed(), subscribe(), subscribedSpaceGroupSymbols(), and unsubscribeSpaceGroup().

◆ m_numberMap

std::multimap<size_t, std::string> Mantid::Geometry::SpaceGroupFactoryImpl::m_numberMap

protected

Definition at line 216 of file SpaceGroupFactory.h.

Referenced by isSubscribed(), subscribe(), subscribedSpaceGroupNumbers(), subscribedSpaceGroupSymbols(), and unsubscribeSpaceGroup().

◆ m_pointGroupMap

std::multimap<std::string, std::string> Mantid::Geometry::SpaceGroupFactoryImpl::m_pointGroupMap

protected

Definition at line 218 of file SpaceGroupFactory.h.

Referenced by fillPointGroupMap(), subscribe(), and subscribedSpaceGroupSymbols().

The documentation for this class was generated from the following files:

Framework/Geometry/inc/MantidGeometry/Crystal/SpaceGroupFactory.h
Framework/Geometry/src/Crystal/SpaceGroupFactory.cpp

Public Member Functions

Protected Member Functions

Protected Attributes

Friends

Detailed Description

Constructor & Destructor Documentation

◆ ~SpaceGroupFactoryImpl()

◆ SpaceGroupFactoryImpl()

Member Function Documentation

◆ constructFromPrototype()

◆ createSpaceGroup()

◆ fillPointGroupMap()

◆ getPrototype()

◆ getTransformedSymbolOrthorhombic()

◆ isSubscribed() [1/2]

◆ isSubscribed() [2/2]

◆ subscribe()

◆ subscribedSpaceGroupNumbers()

◆ subscribedSpaceGroupSymbols() [1/3]

◆ subscribedSpaceGroupSymbols() [2/3]

◆ subscribedSpaceGroupSymbols() [3/3]

◆ subscribeGeneratedSpaceGroup()

◆ subscribeOrthorhombicSpaceGroup()

◆ subscribeTabulatedSpaceGroup()

◆ subscribeUsingGenerator()

◆ unsubscribeSpaceGroup()

Friends And Related Function Documentation

◆ Mantid::Kernel::CreateUsingNew< SpaceGroupFactoryImpl >

Member Data Documentation

◆ m_generatorMap

◆ m_numberMap

◆ m_pointGroupMap