Detailed Description

Algorithms for enumerating objects such as Lattice, Supercell, Configuration.

Enumerators are classes that implement methods to enumerate Supercells, Configurations, and other objects by providing iterators over a range of enumerated objects. The objects are not usually stored in the enumerators but constructed as iterators are modified or dereferenced. New enumerators can be created by inheriting from:

InputEnumeratorBase (for single-pass enumerators)
RandomAccessEnumeratorBase (for multi-pass, random-access enumerators)

Some example enumerators are:

Enumerators are required to "know" their own name by implementing a traits class with 'name' as a const std::string member. For enumerators meant to be accessible via the 'casm enum' API, the traits class must also have a 'help' const std::string member explaining the enumerator and the input parameters, and a 'CASM::EnumInterface<EnumMethod>::run' method which implements collecting input parameters from the CLI, executing the enumerator and saving the resulting objects. Some helper functions exist to make parsing input and saving results easier:

To collect CLI input and construct an ScelEnum which enumerates canonical Supercell: make_enumerator_scel_enum
To collect CLI input and construct an SupercellEnumerator<Lattice> which enumerates super-lattices which may not be canonical: make_enumerator_superlat_enum
To save results from enumerators of unique, primitive, canonical Configurations: insert_unique_canon_configs
To save results from enumerators of general Configurations: insert_configs

For Enumerators only meant to be used internally the required members are:

Variables:

public: static const std::string enumerator_name;

Functions:

public: std::string name() const override { return enumerator_name; }

For Enumerators to be added to the API the required members are:

Variables:

public: static const std::string enumerator_name;
public: static const std::string interface_help;

Functions:

public: std::string name() const override { return enumerator_name; }
public: static int run(PrimClex &primclex, const jsonParser &kwargs, const Completer::EnumOption &enum_opt);

To enable use as a plugin:

extern "C" {

CASM::EnumInterfaceBase *make_EnumMethod_interface() {

return new CASM::EnumInterface<CASM::ConfigEnumAllOccupations>();

}

}
To use an enumerator as a plugin for an existing CASM project, place the source code in the .casm/enumerators directory in a file named EnumMethodName.cc, where EnumMethod is the name of the enumerator class.

Modules
	Configuration Enumerators
	Enumerates Configuration.

	Supercell Enumerators
	Enumerates Supercell.

	Lattice Enumerators
	Enumerates Lattice.

	EnumEquivalents
	Enumerate equivalent objects.

Classes
class	CASM::ValEnumerator< ValueType, IsConst >

class	CASM::EnumeratorBase
	Abstract base class for enumerators. More...

class	CASM::EnumIteratorBase

class	CASM::ValEnumIterator< ValueType, IsConst >

class	CASM::EnumInterfaceBase
	Base class for generic use of enumerators that may be accessed through the API. More...

class	CASM::EnumInterface< Derived >
	Template class to be specialized for each enumerator that may be accessed via the API. More...

Typedefs
typedef notstd::unique_cloneable_map < std::string, EnumInterfaceBase >	CASM::EnumeratorMap
	Used to hold a list of all enumerators that may be accessed via the API. More...

Functions
EnumeratorMap	CASM::make_enumerator_map ()
	Use to construct an EnumeratorMap. More...

jsonParser	CASM::make_enumerator_scel_enum_input (const jsonParser &_kwargs, const Completer::EnumOption &enum_opt)
	Standardizes parsing casm enum input options to make ScelEnum JSON input. More...

ScelEnumProps	CASM::make_enumerator_scel_enum_props (PrimClex &primclex, const jsonParser &_kwargs, const Completer::EnumOption &enum_opt)
	Standardizes parsing casm enum input options to make an ScelEnumProps. More...

std::unique_ptr < SupercellEnumerator< Lattice > >	CASM::make_enumerator_superlat_enum (PrimClex &primclex, const jsonParser &_kwargs, const Completer::EnumOption &enum_opt)
	Standardizes parsing casm enum input options to make an SupercellEnumerator<Lattice> More...

std::unique_ptr< ScelEnum >	CASM::make_enumerator_scel_enum (PrimClex &primclex, const jsonParser &_kwargs, const Completer::EnumOption &enum_opt)
	Standardizes parsing casm enum input options to make an ScelEnum. More...

std::vector< std::string >	CASM::make_enumerator_filter_expr (const jsonParser &_kwargs, const Completer::EnumOption &enum_opt)
	Standardizes parsing casm enum filter expressions. More...

template<typename ScelIterator , typename ConfigEnumConstructor >
int	CASM::insert_unique_canon_configs (std::string method, PrimClex &primclex, ScelIterator begin, ScelIterator end, ConfigEnumConstructor f, std::vector< std::string > filter_expr)
	Standardizes insertion from enumerators that construct unique primitive canonical configurations. More...

template<typename ScelIterator , typename ConfigEnumConstructor >
int	CASM::insert_configs (std::string method, PrimClex &primclex, ScelIterator begin, ScelIterator end, ConfigEnumConstructor f, std::vector< std::string > filter_expr, bool primitive_only)
	Standardizes insertion from enumerators that construct configurations. More...

template<typename LatticeIterator , typename ConfigEnumConstructor >
int	CASM::insert_configs_via_lattice_enum (std::string method, PrimClex &primclex, LatticeIterator begin, LatticeIterator end, ConfigEnumConstructor f, std::vector< std::string > filter_expr, bool primitive_only)
	Standardizes insertion from enumerators that construct configurations. More...

Typedef Documentation

typedef notstd::unique_cloneable_map<std::string, EnumInterfaceBase> CASM::EnumeratorMap

Used to hold a list of all enumerators that may be accessed via the API.

Definition at line 444 of file Enumerator.hh.

Function Documentation

template<typename ScelIterator , typename ConfigEnumConstructor >

int CASM::insert_configs	(	std::string	method,
		PrimClex &	primclex,
		ScelIterator	begin,
		ScelIterator	end,
		ConfigEnumConstructor	f,
		std::vector< std::string >	filter_expr,
		bool	primitive_only
	)

Standardizes insertion from enumerators that construct configurations.

Parameters

method	Enumerator name, printed to screen
primclex	PrimClex to add Configurations to
begin,end	Iterators over Supercell
f	A function that signature `std::unique_ptr<EnumMethod> f(Supercell&)` that returns a std::unique_ptr owning a Configuration enumerator
filter_expr	An vector of Configuration filtering expressions. No filtering if empty.
primitive_only	If true, only insert primitive Configurations; else both primitive and non-primitive.

Returns: 0 if success, ERR_INVALID_ARG if filter_expr cannot be parsed

Definition at line 100 of file Enumerator_impl.hh.

template<typename LatticeIterator , typename ConfigEnumConstructor >

int CASM::insert_configs_via_lattice_enum	(	std::string	method,
		PrimClex &	primclex,
		LatticeIterator	begin,
		LatticeIterator	end,
		ConfigEnumConstructor	f,
		std::vector< std::string >	filter_expr,
		bool	primitive_only
	)

Standardizes insertion from enumerators that construct configurations.

Parameters

method	Enumerator name, printed to screen
primclex	PrimClex to add Configurations to
begin,end	Iterators over lattice (need not be canonical), to be used for Supercell
f	A function that signature `std::unique_ptr<EnumMethod> f(Supercell&)` that returns a std::unique_ptr owning a Configuration enumerator
filter_expr	An vector of Configuration filtering expressions. No filtering if empty.
primitive_only	If true, only insert primitive Configurations; else both primitive and non-primitive.

Returns: 0 if success, ERR_INVALID_ARG if filter_expr cannot be parsed

Definition at line 182 of file Enumerator_impl.hh.

template<typename ScelIterator , typename ConfigEnumConstructor >

int CASM::insert_unique_canon_configs	(	std::string	method,
		PrimClex &	primclex,
		ScelIterator	begin,
		ScelIterator	end,
		ConfigEnumConstructor	f,
		std::vector< std::string >	filter_expr
	)

Standardizes insertion from enumerators that construct unique primitive canonical configurations.

Parameters

method	Enumerator name, printed to screen
primclex	PrimClex to add Configurations to
begin,end	Iterators over canonical Supercell
f	A function that signature `std::unique_ptr<EnumMethod> f(Supercell&)` that returns a std::unique_ptr owning a Configuration enumerator
filter_expr	An vector of Configuration filtering expressions. No filtering if empty.

Returns: 0 if success, ERR_INVALID_ARG if filter_expr cannot be parsed

Definition at line 24 of file Enumerator_impl.hh.

std::vector< std::string > CASM::make_enumerator_filter_expr	(	const jsonParser &	_kwargs,
		const Completer::EnumOption &	enum_opt
	)

Standardizes parsing casm enum filter expressions.

See ConfigEnumAllOccupations for example documentation

Definition at line 91 of file Enumerator.cc.

EnumeratorMap CASM::make_enumerator_map ( )

inline

Use to construct an EnumeratorMap.

Definition at line 447 of file Enumerator.hh.

std::unique_ptr< ScelEnum > CASM::make_enumerator_scel_enum	(	PrimClex &	primclex,
		const jsonParser &	_kwargs,
		const Completer::EnumOption &	enum_opt
	)

Standardizes parsing casm enum input options to make an ScelEnum.

See ConfigEnumAllOccupations for example documentation

Definition at line 78 of file Enumerator.cc.

jsonParser CASM::make_enumerator_scel_enum_input	(	const jsonParser &	_kwargs,
		const Completer::EnumOption &	enum_opt
	)

Standardizes parsing casm enum input options to make ScelEnum JSON input.

Definition at line 8 of file Enumerator.cc.

ScelEnumProps CASM::make_enumerator_scel_enum_props	(	PrimClex &	primclex,
		const jsonParser &	_kwargs,
		const Completer::EnumOption &	enum_opt
	)

Standardizes parsing casm enum input options to make an ScelEnumProps.

Definition at line 44 of file Enumerator.cc.

std::unique_ptr< SupercellEnumerator< Lattice > > CASM::make_enumerator_superlat_enum	(	PrimClex &	primclex,
		const jsonParser &	_kwargs,
		const Completer::EnumOption &	enum_opt
	)

Standardizes parsing casm enum input options to make an SupercellEnumerator<Lattice>

See SuperConfigEnum for example documentation

Definition at line 57 of file Enumerator.cc.

Detailed Description

Modules

Classes

Typedefs

Functions

Typedef Documentation

Function Documentation