#include <PropertiesDatabase.hh>

Inheritance diagram for CASM::DB::PropertiesDatabase:

Detailed Description

Database containing MappedProperties of Configuration

In brief, MappedProperties holds:

"global" and "site" Configuration properties
"origin" (std::string), a string describing where the properties came from. Typically, the path to a properties.calc.json type file where SimpleStructure properties were read from. All MappedProperties in the PropertiesDatabase have unique "origin".
"to" (std::string), the name of the Configuration the properties are associated with (the Configuration the final calculated structure "mapped to"). More than one MappedProperties in the PropertiesDatabase may have the same "to" Configuration name.

Note:

See the MappedProperties documentation for complete MappedProperties description.
One PropertiesDatabase instance stores properties for one calculation type ("calctype")

The PropertiesDatabase contains:

A one-to-one lookup of "origin" -> MappedProperties
A one-to-many lookup of the "to" key (a Configuration name) -> MappedProperties:
- An iterator to the single preferred properties for a given Configuration are returned by the "find_via_to" method. Self-mapped properties are always preferred, followed by a scoring process that may be customized.
- The set of all "origin" that mapped to the "to" Configuration are returned by the "all_origins" method.

When there are multiple MappedProperties with different "origin" and the same "to" Configuration (i.e. multiple unstable ideal Configuration that relax to the same stable Configuragion), a "ScoreMappedProperties" object is used to sort the set. The PropertiesDatabase records a default ScoreMappedProperties object, as well as a list of 'bespoke' ScoreMappedProperties, which may be assigned to individual 'to' keys on an as-needed basis.

Definition at line 190 of file PropertiesDatabase.hh.

Classes
class	Compare
	Compare type for std::set<std::string, Compare>, which sorts to determine the 'origin' configname for the best scoring MappedProperties to a particular config. More...

Public Types
typedef MappedProperties	value_type

typedef PropertiesDatabaseIterator	iterator

typedef Index	size_type

typedef Base::MostDerived	MostDerived

Public Member Functions
	PropertiesDatabase (const PrimClex &_primclex)

virtual iterator	begin () const =0
	Begin iterator over data entries. More...

virtual iterator	end () const =0
	End iterator over data entries. More...

virtual size_type	size () const =0

bool	empty () const

virtual iterator	find_via_to (std::string to_configname) const =0
	Return iterator to data entry that is the best mapping to specified config. More...

virtual iterator	find_via_origin (std::string origin) const =0
	Return iterator to data entry that is from the specified origin. More...

virtual std::set< std::string, Compare >	all_origins (std::string to_configname) const =0
	Names of all configurations that relaxed 'origin'->'to'. More...

virtual void	set_score_method (std::string to_configname, const ScoreMappedProperties &score)=0
	Change the score method for a single configuration. More...

ScoreMappedProperties	score_method (std::string to_configname) const
	Name of ScoreMappedProperties method. More...

double	best_score (std::string to_configname) const
	Best score of configurations that relaxed 'origin'->'to'. More...

double	score (std::string origin) const
	Score mapping 'origin'->'to'. More...

double	score (const MappedProperties &value) const
	Score mapping 'from'->'to'. More...

std::pair< iterator, bool >	insert (const MappedProperties &value)
	Insert data. More...

iterator	erase (iterator pos)
	Erase data. More...

size_type	erase_via_origin (std::string origin)
	Erase data. More...

virtual DatabaseBase &	open ()=0

virtual void	commit ()=0

virtual void	close ()=0

const PrimClex &	primclex () const

const Structure &	prim () const

double	crystallography_tol () const

Protected Member Functions
MostDerived &	derived ()

const MostDerived &	derived () const

Private Member Functions
virtual std::pair< iterator, bool >	_insert (const MappedProperties &value)=0
	Private _insert MappedProperties, without modifying 'relaxed_from'. More...

virtual iterator	_erase (iterator pos)=0
	Private _erase MappedProperties, without modifying 'relaxed_from'. More...

virtual void	_set_all_origins (std::string to_configname, const std::set< std::string, Compare > &_set)=0
	Set sorted container of names of all configurations that relaxed 'from'->'to'. More...

Private Attributes
const PrimClex *	m_primclex

Member Typedef Documentation

◆ iterator

typedef PropertiesDatabaseIterator CASM::DB::PropertiesDatabase::iterator

Definition at line 215 of file PropertiesDatabase.hh.

◆ MostDerived

typedef Base::MostDerived CASM::HasPrimClex< CRTPBase< DatabaseBase > >::MostDerived

inherited

Definition at line 16 of file HasPrimClex.hh.

◆ size_type

typedef Index CASM::DB::PropertiesDatabase::size_type

Definition at line 216 of file PropertiesDatabase.hh.

◆ value_type

typedef MappedProperties CASM::DB::PropertiesDatabase::value_type

Definition at line 214 of file PropertiesDatabase.hh.

Constructor & Destructor Documentation

◆ PropertiesDatabase()

CASM::DB::PropertiesDatabase::PropertiesDatabase ( const PrimClex & _primclex )

inline

Definition at line 218 of file PropertiesDatabase.hh.

Member Function Documentation

◆ _erase()

virtual iterator CASM::DB::PropertiesDatabase::_erase ( iterator pos )

privatepure virtual

Private _erase MappedProperties, without modifying 'relaxed_from'.

Implemented in CASM::DB::jsonPropertiesDatabase.

◆ _insert()

virtual std::pair<iterator, bool> CASM::DB::PropertiesDatabase::_insert ( const MappedProperties & value )

privatepure virtual

Private _insert MappedProperties, without modifying 'relaxed_from'.

Implemented in CASM::DB::jsonPropertiesDatabase.

◆ _set_all_origins()

virtual void CASM::DB::PropertiesDatabase::_set_all_origins	(	std::string	to_configname,
		const std::set< std::string, Compare > &	_set
	)

privatepure virtual

Set sorted container of names of all configurations that relaxed 'from'->'to'.

Implemented in CASM::DB::jsonPropertiesDatabase.

◆ all_origins()

virtual std::set<std::string, Compare> CASM::DB::PropertiesDatabase::all_origins ( std::string to_configname ) const

pure virtual

Names of all configurations that relaxed 'origin'->'to'.

Empty set if none

Implemented in CASM::DB::jsonPropertiesDatabase.

◆ begin()

virtual iterator CASM::DB::PropertiesDatabase::begin ( ) const

pure virtual

Begin iterator over data entries.

Implemented in CASM::DB::jsonPropertiesDatabase.

◆ best_score()

double CASM::DB::PropertiesDatabase::best_score ( std::string to_configname ) const

inline

Best score of configurations that relaxed 'origin'->'to'.

Definition at line 254 of file PropertiesDatabase.hh.

◆ close()

virtual void CASM::DB::DatabaseBase::close ( )

pure virtualinherited

Implemented in CASM::DB::jsonPropertiesDatabase, CASM::DB::jsonDatabase< Configuration >, and CASM::DB::jsonDatabase< Supercell >.

◆ commit()

virtual void CASM::DB::DatabaseBase::commit ( )

pure virtualinherited

Implemented in CASM::DB::ValDatabase< ValueType >, CASM::DB::ValDatabase< Supercell >, CASM::DB::ValDatabase< Configuration >, CASM::DB::jsonPropertiesDatabase, CASM::DB::jsonDatabase< Configuration >, and CASM::DB::jsonDatabase< Supercell >.

◆ crystallography_tol()

double CASM::HasPrimClex< CRTPBase< DatabaseBase > >::crystallography_tol

inherited

Definition at line 21 of file HasPrimClex_impl.hh.

◆ derived() [1/2]

template<typename _MostDerived >

MostDerived& notstd::CRTPBase< _MostDerived >::derived ( )

inlineprotectedinherited

Definition at line 13 of file CRTPBase.hh.

◆ derived() [2/2]

template<typename _MostDerived >

const MostDerived& notstd::CRTPBase< _MostDerived >::derived ( ) const

inlineprotectedinherited

Definition at line 15 of file CRTPBase.hh.

◆ empty()

bool CASM::DB::PropertiesDatabase::empty ( ) const

inline

Definition at line 227 of file PropertiesDatabase.hh.

◆ end()

virtual iterator CASM::DB::PropertiesDatabase::end ( ) const

pure virtual

End iterator over data entries.

Implemented in CASM::DB::jsonPropertiesDatabase.

◆ erase()

PropertiesDatabase::iterator CASM::DB::PropertiesDatabase::erase ( iterator pos )

Erase data.

Erase the 'origin' data element at provided iterator.

Definition at line 35 of file PropertiesDatabase.cc.

◆ erase_via_origin()

size_type CASM::DB::PropertiesDatabase::erase_via_origin ( std::string origin )

inline

Erase data.

Definition at line 275 of file PropertiesDatabase.hh.

◆ find_via_origin()

virtual iterator CASM::DB::PropertiesDatabase::find_via_origin ( std::string origin ) const

pure virtual

Return iterator to data entry that is from the specified origin.

Implemented in CASM::DB::jsonPropertiesDatabase.

◆ find_via_to()

virtual iterator CASM::DB::PropertiesDatabase::find_via_to ( std::string to_configname ) const

pure virtual

Return iterator to data entry that is the best mapping to specified config.

Prefers self-mapped, else best scoring

Implemented in CASM::DB::jsonPropertiesDatabase.

◆ insert()

std::pair< PropertiesDatabase::iterator, bool > CASM::DB::PropertiesDatabase::insert ( const MappedProperties & value )

Insert data.

Definition at line 18 of file PropertiesDatabase.cc.

◆ open()

virtual DatabaseBase& CASM::DB::DatabaseBase::open ( )

pure virtualinherited

Implemented in CASM::DB::jsonPropertiesDatabase, CASM::DB::jsonDatabase< Configuration >, and CASM::DB::jsonDatabase< Supercell >.

◆ prim()

const Structure & CASM::HasPrimClex< CRTPBase< DatabaseBase > >::prim

inherited

Definition at line 19 of file HasPrimClex_impl.hh.

◆ primclex()

const PrimClex& CASM::DB::DatabaseBase::primclex ( ) const

inlineinherited

Definition at line 35 of file Database.hh.

◆ score() [1/2]

double CASM::DB::PropertiesDatabase::score ( const MappedProperties & value ) const

inline

Score mapping 'from'->'to'.

Definition at line 264 of file PropertiesDatabase.hh.

◆ score() [2/2]

double CASM::DB::PropertiesDatabase::score ( std::string origin ) const

inline

Score mapping 'origin'->'to'.

Definition at line 259 of file PropertiesDatabase.hh.

◆ score_method()

ScoreMappedProperties CASM::DB::PropertiesDatabase::score_method ( std::string to_configname ) const

inline

Name of ScoreMappedProperties method.

Definition at line 249 of file PropertiesDatabase.hh.

◆ set_score_method()

virtual void CASM::DB::PropertiesDatabase::set_score_method	(	std::string	to_configname,
		const ScoreMappedProperties &	score
	)

pure virtual

Change the score method for a single configuration.

Implemented in CASM::DB::jsonPropertiesDatabase.

◆ size()

virtual size_type CASM::DB::PropertiesDatabase::size ( ) const

pure virtual

Implemented in CASM::DB::jsonPropertiesDatabase.

Member Data Documentation

◆ m_primclex

const PrimClex* CASM::DB::DatabaseBase::m_primclex

privateinherited

Definition at line 38 of file Database.hh.

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

/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/include/casm/database/PropertiesDatabase.hh
/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/src/casm/database/PropertiesDatabase.cc

Detailed Description

Classes

Public Types

Public Member Functions

Protected Member Functions

Private Member Functions

Private Attributes

Member Typedef Documentation

◆ iterator

◆ MostDerived

◆ size_type

◆ value_type

Constructor & Destructor Documentation

◆ PropertiesDatabase()

Member Function Documentation

◆ _erase()

◆ _insert()

◆ _set_all_origins()

◆ all_origins()

◆ begin()

◆ best_score()

◆ close()

◆ commit()

◆ crystallography_tol()

◆ derived() [1/2]

◆ derived() [2/2]

◆ empty()

◆ end()

◆ erase()

◆ erase_via_origin()

◆ find_via_origin()

◆ find_via_to()

◆ insert()

◆ open()

◆ prim()

◆ primclex()

◆ score() [1/2]

◆ score() [2/2]

◆ score_method()

◆ set_score_method()

◆ size()

Member Data Documentation

◆ m_primclex