#include <OccLocation.hh>

Detailed Description

Stores data to enable efficient proposal and update of occupation mutation.

Definition at line 76 of file OccLocation.hh.

Public Types
typedef Index	size_type

Public Member Functions
	OccLocation (const Conversions &_convert, const OccCandidateList &_cand)

void	initialize (const Configuration &config)
	Fill tables with occupation info. More...

size_type	size () const
	Total number of mutating sites. More...

Mol &	mol (Index mol_id)

const Mol &	mol (Index mol_id) const

size_type	cand_size (Index cand_index) const
	Total number of mutating sites, of OccCandidate type, specified by index. More...

size_type	cand_size (const OccCandidate &cand) const
	Total number of mutating sites, of OccCandidate type. More...

Index	mol_id (Index cand_index, Index loc) const
	Mol.id of a particular OccCandidate type. More...

Index	mol_id (const OccCandidate &cand, Index loc) const
	Mol.id of a particular OccCandidate type. More...

Index	l_to_mol_id (Index l) const
	Convert from config index to variable site index. More...

OccEvent &	propose_canonical (OccEvent &e, const std::vector< OccSwap > &canonical_swap, MTRand &mtrand) const
	Propose canonical OccEvent. More...

OccEvent &	propose_grand_canonical (OccEvent &e, const OccSwap &swap, MTRand &mtrand) const
	Propose grand canonical OccEvent. More...

void	apply (const OccEvent &e, ConfigDoF &configdof)
	Update configdof and this to reflect that event 'e' occurred. More...

Private Member Functions
OccEvent &	_propose (OccEvent &e, const OccSwap &swap, MTRand &mtrand, Index cand_a, Index cand_b, Index size_a, Index size_b) const
	Canonical propose. More...

OccEvent &	_propose (OccEvent &e, const OccSwap &swap, MTRand &mtrand) const
	Canonical propose. More...

Private Attributes
const Conversions &	m_convert

const OccCandidateList &	m_cand

std::vector< std::vector< Index > >	m_loc

std::vector< Species >	m_species
	Holds Monte::Species objects. More...

std::vector< Mol >	m_mol
	Holds Mol objects, one for each mutating site in the configuration. More...

std::vector< Index >	m_l_to_mol
	l_to_mol[l] -> Mol.id, m_mol.size() otherwise More...

bool	m_kmc
	If true, update Species location during apply. More...

std::vector< Mol >	m_tmol
	Data structure used store temporaries during apply. More...

std::vector< double >	m_tsum
	Data used by propose_canonical. More...

Member Typedef Documentation

◆ size_type

typedef Index CASM::Monte::OccLocation::size_type

Definition at line 78 of file OccLocation.hh.

Constructor & Destructor Documentation

◆ OccLocation()

CASM::Monte::OccLocation::OccLocation	(	const Conversions &	_convert,
		const OccCandidateList &	_cand
	)

Definition at line 11 of file OccLocation.cc.

Member Function Documentation

◆ _propose() [1/2]

OccEvent & CASM::Monte::OccLocation::_propose	(	OccEvent &	e,
		const OccSwap &	swap,
		MTRand &	mtrand
	)		const

private

Canonical propose.

Definition at line 220 of file OccLocation.cc.

◆ _propose() [2/2]

OccEvent & CASM::Monte::OccLocation::_propose	(	OccEvent &	e,
		const OccSwap &	swap,
		MTRand &	mtrand,
		Index	cand_a,
		Index	cand_b,
		Index	size_a,
		Index	size_b
	)		const

private

Canonical propose.

Definition at line 192 of file OccLocation.cc.

◆ apply()

void CASM::Monte::OccLocation::apply	(	const OccEvent &	e,
		ConfigDoF &	configdof
	)

Update configdof and this to reflect that event 'e' occurred.

Definition at line 147 of file OccLocation.cc.

◆ cand_size() [1/2]

OccLocation::size_type CASM::Monte::OccLocation::cand_size ( const OccCandidate & cand ) const

Total number of mutating sites, of OccCandidate type.

Definition at line 85 of file OccLocation.cc.

◆ cand_size() [2/2]

OccLocation::size_type CASM::Monte::OccLocation::cand_size ( Index cand_index ) const

Total number of mutating sites, of OccCandidate type, specified by index.

Definition at line 80 of file OccLocation.cc.

◆ initialize()

void CASM::Monte::OccLocation::initialize ( const Configuration & config )

Fill tables with occupation info.

Definition at line 16 of file OccLocation.cc.

◆ l_to_mol_id()

Index CASM::Monte::OccLocation::l_to_mol_id ( Index l ) const

Convert from config index to variable site index.

Definition at line 100 of file OccLocation.cc.

◆ mol() [1/2]

Mol & CASM::Monte::OccLocation::mol ( Index mol_id )

Definition at line 75 of file OccLocation.cc.

◆ mol() [2/2]

const Mol & CASM::Monte::OccLocation::mol ( Index mol_id ) const

Definition at line 77 of file OccLocation.cc.

◆ mol_id() [1/2]

Index CASM::Monte::OccLocation::mol_id	(	const OccCandidate &	cand,
		Index	loc
	)		const

Mol.id of a particular OccCandidate type.

The index into the configuration of a particular mutating site.

Definition at line 95 of file OccLocation.cc.

◆ mol_id() [2/2]

Index CASM::Monte::OccLocation::mol_id	(	Index	cand_index,
		Index	loc
	)		const

Mol.id of a particular OccCandidate type.

The index into the configuration of a particular mutating site.

Definition at line 90 of file OccLocation.cc.

◆ propose_canonical()

OccEvent & CASM::Monte::OccLocation::propose_canonical	(	OccEvent &	e,
		const std::vector< OccSwap > &	canonical_swap,
		MTRand &	mtrand
	)		const

Propose canonical OccEvent.

Definition at line 103 of file OccLocation.cc.

◆ propose_grand_canonical()

OccEvent & CASM::Monte::OccLocation::propose_grand_canonical	(	OccEvent &	e,
		const OccSwap &	swap,
		MTRand &	mtrand
	)		const

Propose grand canonical OccEvent.

Definition at line 128 of file OccLocation.cc.

◆ size()

OccLocation::size_type CASM::Monte::OccLocation::size ( ) const

Total number of mutating sites.

Definition at line 73 of file OccLocation.cc.

Member Data Documentation

◆ m_cand

const OccCandidateList& CASM::Monte::OccLocation::m_cand

private

Definition at line 130 of file OccLocation.hh.

◆ m_convert

const Conversions& CASM::Monte::OccLocation::m_convert

private

Definition at line 128 of file OccLocation.hh.

◆ m_kmc

bool CASM::Monte::OccLocation::m_kmc

private

If true, update Species location during apply.

Definition at line 146 of file OccLocation.hh.

◆ m_l_to_mol

std::vector<Index> CASM::Monte::OccLocation::m_l_to_mol

private

l_to_mol[l] -> Mol.id, m_mol.size() otherwise

Definition at line 143 of file OccLocation.hh.

◆ m_loc

std::vector<std::vector<Index> > CASM::Monte::OccLocation::m_loc

private

Gives a list of all Mol of the same {asym, species}-type allowed to mutate m_loc[cand_index][i] -> m_mol index

Definition at line 134 of file OccLocation.hh.

◆ m_mol

std::vector<Mol> CASM::Monte::OccLocation::m_mol

private

Holds Mol objects, one for each mutating site in the configuration.

Definition at line 140 of file OccLocation.hh.

◆ m_species

std::vector<Species> CASM::Monte::OccLocation::m_species

private

Holds Monte::Species objects.

Definition at line 137 of file OccLocation.hh.

◆ m_tmol

std::vector<Mol> CASM::Monte::OccLocation::m_tmol

private

Data structure used store temporaries during apply.

Definition at line 149 of file OccLocation.hh.

◆ m_tsum

std::vector<double> CASM::Monte::OccLocation::m_tsum

mutableprivate

Data used by propose_canonical.

Definition at line 152 of file OccLocation.hh.

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

/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/include/casm/monte_carlo/OccLocation.hh
/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/src/casm/monte_carlo/OccLocation.cc

Detailed Description

Public Types

Public Member Functions

Private Member Functions

Private Attributes

Member Typedef Documentation

◆ size_type

Constructor & Destructor Documentation

◆ OccLocation()

Member Function Documentation

◆ _propose() [1/2]

◆ _propose() [2/2]

◆ apply()

◆ cand_size() [1/2]

◆ cand_size() [2/2]

◆ initialize()

◆ l_to_mol_id()

◆ mol() [1/2]

◆ mol() [2/2]

◆ mol_id() [1/2]

◆ mol_id() [2/2]

◆ propose_canonical()

◆ propose_grand_canonical()

◆ size()

Member Data Documentation

◆ m_cand

◆ m_convert

◆ m_kmc

◆ m_l_to_mol

◆ m_loc

◆ m_mol

◆ m_species

◆ m_tmol

◆ m_tsum