Namespaces
	ConfigIO

Classes
class	Selection

struct	ConstructImpl

class	InterfaceData

class	Database

class	Selected
	Returns true if configuration is specified in given selection (default: MASTER) More...

class	ValDatabase
	Generic interface for database of a particular CASM type. More...

class	Remove< Supercell >

class	DatabaseIterator
	Wrapper class for specializations DatabaseIteratorBase. More...

class	Cache
	Store data in JSON. More...

struct	TypeTag

class	ConfigData

class	StructureMap

class	Database< Configuration >

class	StructureMap< Configuration >

class	Import< Configuration >
	Configuration-specialized Import. More...

class	Update< Configuration >
	Configuration-specialized Import. More...

class	DatabaseBase
	Fully generic database interface for use by DatabaseHandler. More...

class	DatabaseIteratorBase

class	DatabaseHandler
	Provides access to all databases. More...

class	DatabaseNameIterator
	DatabaseIterator for implementations using std::map<std::string, ObjIterator> More...

class	DatabaseSetIterator
	DatabaseIterator for implementations using std::set<ValueType> More...

struct	ImportSettings
	Struct with optional parameters for Config/Data Import Specifies default parameters for all values, in order to simplify parsing from JSON. More...

class	ImportT
	Generic ConfigType-dependent part of Import. More...

class	Import

class	jsonDatabase

struct	jsonDB

class	jsonDatabase< Supercell >

class	jsonDatabase< Configuration >

class	jsonPropertiesDatabaseIterator

class	jsonPropertiesDatabase
	An implementation of PropertiesDatabase for reading/writing JSON. More...

class	Named

class	Indexed

class	PropertiesDatabaseIteratorBase

class	PropertiesDatabaseIterator
	Wrapper class for specializations PropertiesDatabaseIteratorBase. More...

class	PropertiesDatabase

class	RemoveT
	Generic ConfigType-dependent part of Remove. More...

class	Remove

class	Database< Supercell >

class	SelectionIterator

class	UpdateT
	Generic ConfigType-dependent part of Import. More...

class	Update

struct	EraseScelConfigsBase
	Helper struct base class. More...

struct	EraseScelConfigs

struct	EraseDataScelConfigs

struct	EraseAllScelConfigs

Typedefs
typedef std::tuple< BOOST_PP_SEQ_ENUM(CASM_DB_TYPES)>	DataObjectTypeTuple

typedef std::tuple< BOOST_PP_SEQ_ENUM(CASM_DB_CONFIG_TYPES)>	ConfigTypeTuple

template<typename T >
using	IfConfigType = std::enable_if< CASM_TMP::has_type< T, ConfigTypeTuple >::value, T >

template<typename T >
using	IfNotConfigType = std::enable_if<!CASM_TMP::has_type< T, ConfigTypeTuple >::value, T >

Enumerations
enum class	SELECTION_TYPE { MASTER , ALL , NONE , EMPTY , CALCULATED }

Functions
std::string	create_report_dir (std::string report_dir)
	Create a new report directory to avoid overwriting existing results. More...

Configuration	in_canonical_supercell (Configuration const &configuration, Database< Supercell > &supercell_db)
	Returns the canonical form Configuration in the canonical Supercell. More...

ConfigInsertResult	make_canonical_and_insert (Configuration const &configuration, Database< Supercell > &supercell_db, Database< Configuration > &configuration_db, bool primitive_only)
	Insert this configuration (in primitive & canonical form) in the database. More...

template<typename EnumeratorType >
ConfigInsertResult	make_canonical_and_insert (EnumeratorType const &enumerator, Configuration const &configuration, Database< Supercell > &supercell_db, Database< Configuration > &configuration_db, bool primitive_only)
	Insert this configuration (in primitive & canonical form) in the database. More...

template<typename F >
void	for_each_type (F f)

template<typename F >
void	for_type (std::string name, F f)

template<typename F >
void	for_type_short (std::string short_name, F f)

const std::set< std::string > &	types ()
	std::set of all QueryTraits<DataObject>::name More...

const std::set< std::string > &	types_short ()
	std::set of all QueryTraits<DataObject>::short_name More...

template<typename F >
void	for_each_config_type (F f)

template<typename F >
void	for_config_type (std::string name, F f)

template<typename F >
void	for_config_type_short (std::string short_name, F f)

const std::set< std::string > &	config_types ()
	std::set of all QueryTraits<ConfigType>::name More...

const std::set< std::string > &	config_types_short ()
	std::set of all QueryTraits<ConfigType>::short_name More...

Index	config_count (std::string scelname, const PrimClex &primclex)
	Total number of configs of all types in a supercell. More...

Index	config_count (std::string configtype, std::string scelname, const PrimClex &primclex)
	Total number of configs of a specific type in a supercell. More...

Index	config_calculated_count (std::string scelname, const PrimClex &primclex)
	Total number of calculated configs of all types in a supercell. More...

Index	config_calculated_count (std::string configtype, std::string scelname, const PrimClex &primclex)
	Total number of calculated configs of a specific type in a supercell. More...

Index	config_data_count (std::string scelname, const PrimClex &primclex)
	Total number of configs w/ data or files of all types in a supercell. More...

Index	config_data_count (std::string configtype, std::string scelname, const PrimClex &primclex)
	Total number of configs w/ data or files of a specific type in a supercell. More...

template<typename OutputIterator >
std::pair< OutputIterator, int >	construct_pos_paths (const PrimClex &primclex, const Completer::ImportOption &import_opt, OutputIterator result)
	Construct pos_paths from input args –pos && –batch. More...

jsonParser &	to_json (ImportSettings const &_set, jsonParser &_json)

jsonParser const &	from_json (ImportSettings &_set, jsonParser const &_json)

template<typename DataObject >
DB::Selection< DataObject >	make_selection (DB::Database< DataObject > &db, const jsonParser &kwargs, std::string name_key, std::string sel_key, OnError on_error=OnError::THROW)
	Make a DB::Selection from JSON input. More...

template<typename DataObject >
Selection< DataObject >	make_selection (Database< DataObject > &db, const jsonParser &kwargs, std::string name_key, std::string sel_key, OnError on_error)
	Make a Selection from JSON input. More...

Supercell const &	canonical_supercell (Supercell const &supercell, Database< Supercell > &supercell_db)

std::pair< Database< Supercell >::iterator, bool >	make_canonical_and_insert (std::shared_ptr< Structure const > const &shared_prim, Lattice const &super_lattice, Database< Supercell > &supercell_db)
	Make canonical supercell and insert into supercell database. More...

std::pair< Database< Supercell >::iterator, bool >	make_canonical_and_insert (std::shared_ptr< Structure const > const &shared_prim, Eigen::Matrix3l const &transformation_matrix_to_super, Database< Supercell > &supercell_db)
	Make canonical supercell and insert into supercell database. More...

std::pair< Database< Supercell >::iterator, bool >	make_canonical_and_insert (Supercell const &supercell, Database< Supercell > &supercell_db)
	Make canonical supercell and insert into supercell database. More...

template<typename EnumeratorType >
std::pair< Database< Supercell >::iterator, bool >	make_canonical_and_insert (EnumeratorType const &enumerator, Supercell const &supercell, Database< Supercell > &supercell_db)

template std::pair< vector_path_back_inserter, int >	construct_pos_paths< vector_path_back_inserter > (const PrimClex &primclex, const Completer::ImportOption &import_opt, vector_path_back_inserter result)

template std::pair< set_path_inserter, int >	construct_pos_paths< set_path_inserter > (const PrimClex &primclex, const Completer::ImportOption &import_opt, set_path_inserter result)

Typedef Documentation

◆ ConfigTypeTuple

typedef std::tuple<BOOST_PP_SEQ_ENUM(CASM_DB_CONFIG_TYPES)> CASM::DB::ConfigTypeTuple

Definition at line 35 of file DatabaseTypes.hh.

◆ DataObjectTypeTuple

typedef std::tuple<BOOST_PP_SEQ_ENUM(CASM_DB_TYPES)> CASM::DB::DataObjectTypeTuple

Definition at line 31 of file DatabaseTypes.hh.

◆ IfConfigType

template<typename T >

using CASM::DB::IfConfigType = typedef std::enable_if<CASM_TMP::has_type<T, ConfigTypeTuple>::value, T>

Definition at line 40 of file DatabaseTypes.hh.

◆ IfNotConfigType

template<typename T >

using CASM::DB::IfNotConfigType = typedef std::enable_if<!CASM_TMP::has_type<T, ConfigTypeTuple>::value, T>

Definition at line 44 of file DatabaseTypes.hh.

Enumeration Type Documentation

◆ SELECTION_TYPE

enum CASM::DB::SELECTION_TYPE

strong

Enumerator
MASTER
ALL
NONE
EMPTY
CALCULATED

Definition at line 16 of file Selection.hh.

Function Documentation

◆ canonical_supercell()

Supercell const & CASM::DB::canonical_supercell	(	Supercell const &	supercell,
		Database< Supercell > &	supercell_db
	)

Return const reference to canonical equivalent supercell in the supercell database

Note:

Will insert the canonical supercell into "supercell_db"
The resulting Supercell may not have a PrimClex const* (this is preferred if possible)

Definition at line 58 of file ScelDatabaseTools.cc.

◆ config_calculated_count() [1/2]

Index CASM::DB::config_calculated_count	(	std::string	configtype,
		std::string	scelname,
		const PrimClex &	primclex
	)

Total number of calculated configs of a specific type in a supercell.

Definition at line 141 of file DatabaseTypes.cc.

◆ config_calculated_count() [2/2]

Index CASM::DB::config_calculated_count	(	std::string	scelname,
		const PrimClex &	primclex
	)

Total number of calculated configs of all types in a supercell.

Definition at line 132 of file DatabaseTypes.cc.

◆ config_count() [1/2]

Index CASM::DB::config_count	(	std::string	configtype,
		std::string	scelname,
		const PrimClex &	primclex
	)

Total number of configs of a specific type in a supercell.

Definition at line 122 of file DatabaseTypes.cc.

◆ config_count() [2/2]

Index CASM::DB::config_count	(	std::string	scelname,
		const PrimClex &	primclex
	)

Total number of configs of all types in a supercell.

Definition at line 113 of file DatabaseTypes.cc.

◆ config_data_count() [1/2]

Index CASM::DB::config_data_count	(	std::string	configtype,
		std::string	scelname,
		const PrimClex &	primclex
	)

Total number of configs w/ data or files of a specific type in a supercell.

Definition at line 160 of file DatabaseTypes.cc.

◆ config_data_count() [2/2]

Index CASM::DB::config_data_count	(	std::string	scelname,
		const PrimClex &	primclex
	)

Total number of configs w/ data or files of all types in a supercell.

Definition at line 151 of file DatabaseTypes.cc.

◆ config_types()

const std::set< std::string > & CASM::DB::config_types ( )

std::set of all QueryTraits<ConfigType>::name

Definition at line 96 of file DatabaseTypes.cc.

◆ config_types_short()

const std::set< std::string > & CASM::DB::config_types_short ( )

std::set of all QueryTraits<ConfigType>::short_name

Definition at line 104 of file DatabaseTypes.cc.

◆ construct_pos_paths()

template<typename OutputIterator >

std::pair< OutputIterator, int > CASM::DB::construct_pos_paths	(	const PrimClex &	primclex,
		const Completer::ImportOption &	import_opt,
		OutputIterator	result
	)

Construct pos_paths from input args –pos && –batch.

Construct pos_paths from input args

Returns: pair of OutputIterator, returncode

Definition at line 22 of file Import_impl.hh.

◆ construct_pos_paths< set_path_inserter >()

template std::pair<set_path_inserter, int> CASM::DB::construct_pos_paths< set_path_inserter >	(	const PrimClex &	primclex,
		const Completer::ImportOption &	import_opt,
		set_path_inserter	result
	)

◆ construct_pos_paths< vector_path_back_inserter >()

template std::pair<vector_path_back_inserter, int> CASM::DB::construct_pos_paths< vector_path_back_inserter >	(	const PrimClex &	primclex,
		const Completer::ImportOption &	import_opt,
		vector_path_back_inserter	result
	)

◆ create_report_dir()

std::string CASM::DB::create_report_dir ( std::string report_dir )

Create a new report directory to avoid overwriting existing results.

Definition at line 58 of file ConfigData.cc.

◆ for_config_type()

template<typename F >

void CASM::DB::for_config_type	(	std::string	name,
		F	f
	)

Definition at line 76 of file DatabaseTypes.hh.

◆ for_config_type_short()

template<typename F >

void CASM::DB::for_config_type_short	(	std::string	short_name,
		F	f
	)

Definition at line 81 of file DatabaseTypes.hh.

◆ for_each_config_type()

template<typename F >

void CASM::DB::for_each_config_type ( F f )

Definition at line 71 of file DatabaseTypes.hh.

◆ for_each_type()

template<typename F >

void CASM::DB::for_each_type ( F f )

Definition at line 50 of file DatabaseTypes.hh.

◆ for_type()

template<typename F >

void CASM::DB::for_type	(	std::string	name,
		F	f
	)

Definition at line 55 of file DatabaseTypes.hh.

◆ for_type_short()

template<typename F >

void CASM::DB::for_type_short	(	std::string	short_name,
		F	f
	)

Definition at line 60 of file DatabaseTypes.hh.

◆ from_json()

jsonParser const & CASM::DB::from_json	(	ImportSettings &	_set,
		jsonParser const &	_json
	)

Definition at line 18 of file Import.cc.

◆ in_canonical_supercell()

Configuration CASM::DB::in_canonical_supercell	(	Configuration const &	configuration,
		Database< Supercell > &	supercell_db
	)

Returns the canonical form Configuration in the canonical Supercell.

Returns the canonical form Configuration in the canonical Supercell

Note:

The canonical Supercell will be inserted in the "supercell_db"
The canonical Supercell will not have a PrimClex const* (this is preferred if possible)

Definition at line 95 of file ConfigDatabaseTools.cc.

◆ make_canonical_and_insert() [1/6]

ConfigInsertResult CASM::DB::make_canonical_and_insert	(	Configuration const &	configuration,
		Database< Supercell > &	supercell_db,
		Database< Configuration > &	configuration_db,
		bool	primitive_only
	)

Insert this configuration (in primitive & canonical form) in the database.

Insert this configuration (in primitive & canonical form) in the database

Parameters

primitive_only If true, only the primitive Configuration is inserted.

Note:

By convention, the primitive canonical form of a configuration must always be saved in the config list.
Supercells are inserted in the Supercell database as necessary
If "configuration" is already known to be primitive & canonical, can use configuration_db.insert(configuration) directly.
The canonical Supercell will not have a PrimClex const* (this is preferred if possible)

Definition at line 120 of file ConfigDatabaseTools.cc.

◆ make_canonical_and_insert() [2/6]

template<typename EnumeratorType >

ConfigInsertResult CASM::DB::make_canonical_and_insert	(	EnumeratorType const &	enumerator,
		Configuration const &	configuration,
		Database< Supercell > &	supercell_db,
		Database< Configuration > &	configuration_db,
		bool	primitive_only
	)

Insert this configuration (in primitive & canonical form) in the database.

Insert this configuration (in primitive & canonical form) in the database

This version checks is_guaranteed_for_database_insert(enumerator) and either inserts directly or makes canonical and then inserts

Definition at line 18 of file ConfigDatabaseTools_impl.hh.

◆ make_canonical_and_insert() [3/6]

template<typename EnumeratorType >

std::pair< Database< Supercell >::iterator, bool > CASM::DB::make_canonical_and_insert	(	EnumeratorType const &	enumerator,
		Supercell const &	supercell,
		Database< Supercell > &	supercell_db
	)

Make canonical supercell and insert into supercell database

This version checks is_guaranteed_for_database_insert(enumerator) and either inserts directly or makes canonical and then inserts

Definition at line 16 of file ScelDatabaseTools_impl.hh.

◆ make_canonical_and_insert() [4/6]

std::pair< Database< Supercell >::iterator, bool > CASM::DB::make_canonical_and_insert	(	std::shared_ptr< Structure const > const &	shared_prim,
		Eigen::Matrix3l const &	transformation_matrix_to_super,
		Database< Supercell > &	supercell_db
	)

Make canonical supercell and insert into supercell database.

Definition at line 78 of file ScelDatabaseTools.cc.

◆ make_canonical_and_insert() [5/6]

std::pair< Database< Supercell >::iterator, bool > CASM::DB::make_canonical_and_insert	(	std::shared_ptr< Structure const > const &	shared_prim,
		Lattice const &	super_lattice,
		Database< Supercell > &	supercell_db
	)

Make canonical supercell and insert into supercell database.

Definition at line 67 of file ScelDatabaseTools.cc.

◆ make_canonical_and_insert() [6/6]

std::pair< Database< Supercell >::iterator, bool > CASM::DB::make_canonical_and_insert	(	Supercell const &	supercell,
		Database< Supercell > &	supercell_db
	)

Make canonical supercell and insert into supercell database.

Definition at line 88 of file ScelDatabaseTools.cc.

◆ make_selection() [1/2]

template<typename DataObject >

Selection<DataObject> CASM::DB::make_selection	(	Database< DataObject > &	db,
		const jsonParser &	kwargs,
		std::string	name_key,
		std::string	sel_key,
		OnError	on_error
	)

Make a Selection from JSON input.

Make a DB::Selection from JSON input.

Parameters

db	The database to generate the selection from
kwargs	jsonParser with JSON input
name_key	Read object names from kwargs[name_key]. Expects array of string.
sel_key	Read selection name for kwargs[sel_key]. Expect string.
on_error	Indicates how to handle names that do not exist in database. OnError::WARN is not allowed and treated as OnError::THROW.

Notes:

Reads selection from 'sel_key' first, using "NONE" if 'sel_key' does not exist. Then reads names from 'name_key' array and adds them to the selection.
If 'name_key' and 'sel_key' do not exist return "NONE" selection.

Definition at line 30 of file json_io_impl.hh.

◆ make_selection() [2/2]

template<typename DataObject >

DB::Selection<DataObject> CASM::DB::make_selection	(	Database< DataObject > &	db,
		const jsonParser &	kwargs,
		std::string	name_key,
		std::string	sel_key,
		OnError	on_error
	)

Make a DB::Selection from JSON input.

Parameters

db	The database to generate the selection from
kwargs	jsonParser with JSON input
name_key	Read object names from kwargs[name_key]. Expects array of string.
sel_key	Read selection name for kwargs[sel_key]. Expect string.
on_error	Indicates how to handle names that do not exist in database. OnError::WARN is not allowed and treated as OnError::THROW.

Notes:

Reads selection from 'sel_key' first, using "NONE" if 'sel_key' does not exist. Then reads names from 'name_key' array and adds them to the selection.
If 'name_key' and 'sel_key' do not exist return "NONE" selection.

Definition at line 30 of file json_io_impl.hh.

◆ to_json()

jsonParser & CASM::DB::to_json	(	ImportSettings const &	_set,
		jsonParser &	_json
	)

Definition at line 10 of file Import.cc.

◆ types()

const std::set< std::string > & CASM::DB::types ( )

std::set of all QueryTraits<DataObject>::name

Definition at line 80 of file DatabaseTypes.cc.

◆ types_short()

const std::set< std::string > & CASM::DB::types_short ( )

std::set of all QueryTraits<DataObject>::short_name

Definition at line 88 of file DatabaseTypes.cc.

Namespaces

Classes

Typedefs

Enumerations

Functions

Typedef Documentation

◆ ConfigTypeTuple

◆ DataObjectTypeTuple

◆ IfConfigType

◆ IfNotConfigType

Enumeration Type Documentation

◆ SELECTION_TYPE

Function Documentation

◆ canonical_supercell()

◆ config_calculated_count() [1/2]

◆ config_calculated_count() [2/2]

◆ config_count() [1/2]

◆ config_count() [2/2]

◆ config_data_count() [1/2]

◆ config_data_count() [2/2]

◆ config_types()

◆ config_types_short()

◆ construct_pos_paths()

◆ construct_pos_paths< set_path_inserter >()

◆ construct_pos_paths< vector_path_back_inserter >()

◆ create_report_dir()

◆ for_config_type()

◆ for_config_type_short()

◆ for_each_config_type()

◆ for_each_type()

◆ for_type()

◆ for_type_short()

◆ from_json()

◆ in_canonical_supercell()

◆ make_canonical_and_insert() [1/6]

◆ make_canonical_and_insert() [2/6]

◆ make_canonical_and_insert() [3/6]

◆ make_canonical_and_insert() [4/6]

◆ make_canonical_and_insert() [5/6]

◆ make_canonical_and_insert() [6/6]

◆ make_selection() [1/2]

◆ make_selection() [2/2]

◆ to_json()

◆ types()

◆ types_short()