#include <MonteSampler.hh>

Inheritance diagram for CASM::Monte::SiteFracMonteSampler:

Detailed Description

Sampler for site fraction.

Requires 'comp_n' property to exist in the sampled MonteCarlo object

Definition at line 336 of file MonteSampler.hh.

Public Member Functions
	SiteFracMonteSampler (size_type _index, size_type _basis_size, std::string print_name, double data_confidence, size_type data_initsize)
	Construct sampler that does not need to converge. More...

	SiteFracMonteSampler (size_type _index, size_type _basis_size, std::string print_name, double data_prec, double data_confidence, size_type data_initsize)
	Construct sampler that must converge. More...

void	sample (const MonteCarlo &mc, const MonteCounter &counter)
	Sample data from a MonteCarlo calculation. More...

std::unique_ptr< SiteFracMonteSampler >	clone () const
	Clone this object. More...

void	clear ()
	Clear all data observations. More...

std::pair< bool, size_type >	is_equilibrated () const
	Returns pair(true, equil_steps) if equilibration has occured to required precision. More...

bool	must_converge () const
	Returns true if convergence criteria must be met for Monte Carlo calculation to be complete. More...

double	requested_precision () const
	Returns requested precision on the mean. More...

bool	is_converged (size_type equil_samples) const
	Returns true if convergence criteria have been met for data sampled in range [equil_samples, end) More...

double	mean (size_type equil_samples) const
	Returns <X> for data sampled in range [equil_samples, end) More...

double	squared_norm (size_type equil_samples) const
	Returns <X*X> for data sampled in range [equil_samples, end) More...

double	calculated_precision (size_type equil_samples) const
	Returns calculated precision on the mean for data sampled in range [equil_samples, end) More...

const MCData &	data () const
	const Access the raw data observation container More...

std::string	name () const
	Property name for printing. More...

Protected Member Functions
MCData &	data ()
	Access the raw data observation container. More...

Private Member Functions
virtual SiteFracMonteSampler *	_clone () const

void	_check_convergence (size_type equil_samples) const

Private Attributes
size_type	m_index

size_type	m_basis_size

bool	m_must_converge
	If false, data observations are recorded but shouldn't be used to determine if Monte Carlo run has converged. More...

double	m_prec
	Requested precision, if must_converge. More...

double	m_conf
	Requested confidence, if must_converge. More...

MCData	m_data
	An array of observations, one for every so many steps or passes. More...

std::string	m_name
	Property name for printing. More...

bool	m_equilibration_uptodate = false

MCDataEquilibration	m_equilibration

bool	m_convergence_uptodate = false

size_type	m_convergence_start_sample = 0

MCDataConvergence	m_convergence

Constructor & Destructor Documentation

◆ SiteFracMonteSampler() [1/2]

CASM::Monte::SiteFracMonteSampler::SiteFracMonteSampler	(	size_type	_index,
		size_type	_basis_size,
		std::string	print_name,
		double	data_confidence,
		size_type	data_initsize
	)

Construct sampler that does not need to converge.

Parameters

_index	param composition index to sample, ex: 0 -> 'a', 1 -> 'b'
_basis_size	number of sites per primitive cell
print_name	Name to be printed, ex: "site_frac(Mg)"
data_initsize	For constructing MCData object

Definition at line 199 of file MonteSampler.cc.

◆ SiteFracMonteSampler() [2/2]

CASM::Monte::SiteFracMonteSampler::SiteFracMonteSampler	(	size_type	_index,
		size_type	_basis_size,
		std::string	print_name,
		double	data_prec,
		double	data_confidence,
		size_type	data_initsize
	)

Construct sampler that must converge.

Parameters

_index	param composition index to sample, ex: 0 -> 'a', 1 -> 'b'
_basis_size	number of sites per primitive cell
print_name	Name to be printed, ex: "site_frac(Mg)"
data_prec	Required precision level
data_confidence	Required confidence level
data_initsize	For constructing MCData object

Definition at line 217 of file MonteSampler.cc.

Member Function Documentation

◆ _check_convergence()

void CASM::Monte::MonteSampler::_check_convergence ( size_type equil_samples ) const

inlineprivateinherited

Definition at line 149 of file MonteSampler.hh.

◆ _clone()

virtual SiteFracMonteSampler* CASM::Monte::SiteFracMonteSampler::_clone ( ) const

inlineprivatevirtual

Reimplemented from CASM::Monte::MonteSampler.

Definition at line 357 of file MonteSampler.hh.

◆ calculated_precision()

double CASM::Monte::MonteSampler::calculated_precision ( size_type equil_samples ) const

inlineinherited

Returns calculated precision on the mean for data sampled in range [equil_samples, end)

Definition at line 116 of file MonteSampler.hh.

◆ clear()

void CASM::Monte::MonteSampler::clear ( )

inlineinherited

Clear all data observations.

Definition at line 43 of file MonteSampler.hh.

◆ clone()

std::unique_ptr<SiteFracMonteSampler> CASM::Monte::SiteFracMonteSampler::clone ( ) const

inline

Clone this object.

Definition at line 352 of file MonteSampler.hh.

◆ data() [1/2]

MCData& CASM::Monte::MonteSampler::data ( )

inlineprotectedinherited

Access the raw data observation container.

Definition at line 140 of file MonteSampler.hh.

◆ data() [2/2]

const MCData& CASM::Monte::MonteSampler::data ( ) const

inlineinherited

const Access the raw data observation container

Definition at line 128 of file MonteSampler.hh.

◆ is_converged()

bool CASM::Monte::MonteSampler::is_converged ( size_type equil_samples ) const

inlineinherited

Returns true if convergence criteria have been met for data sampled in range [equil_samples, end)

If must_converge() == false, always returns false

Definition at line 75 of file MonteSampler.hh.

◆ is_equilibrated()

std::pair<bool, size_type> CASM::Monte::MonteSampler::is_equilibrated ( ) const

inlineinherited

Returns pair(true, equil_steps) if equilibration has occured to required precision.

If must_converge() == false, always returns false

Definition at line 50 of file MonteSampler.hh.

◆ mean()

double CASM::Monte::MonteSampler::mean ( size_type equil_samples ) const

inlineinherited

Returns <X> for data sampled in range [equil_samples, end)

Definition at line 91 of file MonteSampler.hh.

◆ must_converge()

bool CASM::Monte::MonteSampler::must_converge ( ) const

inlineinherited

Returns true if convergence criteria must be met for Monte Carlo calculation to be complete.

Definition at line 66 of file MonteSampler.hh.

◆ name()

std::string CASM::Monte::MonteSampler::name ( ) const

inlineinherited

Property name for printing.

Definition at line 131 of file MonteSampler.hh.

◆ requested_precision()

double CASM::Monte::MonteSampler::requested_precision ( ) const

inlineinherited

Returns requested precision on the mean.

Definition at line 69 of file MonteSampler.hh.

◆ sample()

void CASM::Monte::SiteFracMonteSampler::sample	(	const MonteCarlo &	mc,
		const MonteCounter &	counter
	)

virtual

Sample data from a MonteCarlo calculation.

Reimplemented from CASM::Monte::MonteSampler.

Definition at line 225 of file MonteSampler.cc.

◆ squared_norm()

double CASM::Monte::MonteSampler::squared_norm ( size_type equil_samples ) const

inlineinherited

Returns <X*X> for data sampled in range [equil_samples, end)

Definition at line 103 of file MonteSampler.hh.

Member Data Documentation

◆ m_basis_size

size_type CASM::Monte::SiteFracMonteSampler::m_basis_size

private

Definition at line 363 of file MonteSampler.hh.

◆ m_conf

double CASM::Monte::MonteSampler::m_conf

privateinherited

Requested confidence, if must_converge.

Definition at line 166 of file MonteSampler.hh.

◆ m_convergence

MCDataConvergence CASM::Monte::MonteSampler::m_convergence

mutableprivateinherited

Definition at line 180 of file MonteSampler.hh.

◆ m_convergence_start_sample

size_type CASM::Monte::MonteSampler::m_convergence_start_sample = 0

mutableprivateinherited

Definition at line 179 of file MonteSampler.hh.

◆ m_convergence_uptodate

bool CASM::Monte::MonteSampler::m_convergence_uptodate = false

mutableprivateinherited

Definition at line 178 of file MonteSampler.hh.

◆ m_data

MCData CASM::Monte::MonteSampler::m_data

privateinherited

An array of observations, one for every so many steps or passes.

Definition at line 169 of file MonteSampler.hh.

◆ m_equilibration

MCDataEquilibration CASM::Monte::MonteSampler::m_equilibration

mutableprivateinherited

Definition at line 177 of file MonteSampler.hh.

◆ m_equilibration_uptodate

bool CASM::Monte::MonteSampler::m_equilibration_uptodate = false

mutableprivateinherited

Definition at line 176 of file MonteSampler.hh.

◆ m_index

size_type CASM::Monte::SiteFracMonteSampler::m_index

private

Definition at line 361 of file MonteSampler.hh.

◆ m_must_converge

bool CASM::Monte::MonteSampler::m_must_converge

privateinherited

If false, data observations are recorded but shouldn't be used to determine if Monte Carlo run has converged.

Definition at line 160 of file MonteSampler.hh.

◆ m_name

std::string CASM::Monte::MonteSampler::m_name

privateinherited

Property name for printing.

Definition at line 172 of file MonteSampler.hh.

◆ m_prec

double CASM::Monte::MonteSampler::m_prec

privateinherited

Requested precision, if must_converge.

Definition at line 163 of file MonteSampler.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/MonteSampler.hh
/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/src/casm/monte_carlo/MonteSampler.cc

Detailed Description

Public Member Functions

Protected Member Functions

Private Member Functions

Private Attributes

Constructor & Destructor Documentation

◆ SiteFracMonteSampler() [1/2]

◆ SiteFracMonteSampler() [2/2]

Member Function Documentation

◆ _check_convergence()

◆ _clone()

◆ calculated_precision()

◆ clear()

◆ clone()

◆ data() [1/2]

◆ data() [2/2]

◆ is_converged()

◆ is_equilibrated()

◆ mean()

◆ must_converge()

◆ name()

◆ requested_precision()

◆ sample()

◆ squared_norm()

Member Data Documentation

◆ m_basis_size

◆ m_conf

◆ m_convergence

◆ m_convergence_start_sample

◆ m_convergence_uptodate

◆ m_data

◆ m_equilibration

◆ m_equilibration_uptodate

◆ m_index

◆ m_must_converge

◆ m_name

◆ m_prec