#include <MonteCarlo.hh>

Inheritance diagram for CASM::Monte::MonteCarlo:

Detailed Description

Interface base class for all types of Monte Carlo simulations (not meant to be used polymorphically)

MonteCarlo serves as a base for all types of Monte Carlo simulations (e.g. GrandCanonical). The base class holds all the data structures to be sampled for every type of derived Monte Carlo class. The derived class is responsible for adding data and using it to perform a calculation.

Definition at line 44 of file MonteCarlo.hh.

Public Types
typedef Monte::size_type	size_type

typedef std::map< std::string, double >	ScalarPropertyMap
	a map of keyname to property value More...

typedef std::map< std::string, Eigen::VectorXd >	VectorPropertyMap
	a map of keyname to property value Eigen::VectorXd More...

typedef std::map< std::string, notstd::cloneable_ptr< MonteSampler >, SamplerNameCompare >	SamplerMap
	a map of keyname to MonteSampler More...

typedef std::vector< std::pair< size_type, size_type > >	SampleTimes
	a vector of std::pair(pass, step) indicating when samples were taken More...

Public Member Functions
const MonteSettings &	settings () const
	const Access settings used for construction More...

const PrimClex &	primclex () const
	const Access the PrimClex that *this is based on More...

const Supercell &	supercell () const
	const Access the Supercell that *this is based on More...

void	set_nlist ()
	Set a pointer to the SuperNeighborList once it is ready. More...

const SuperNeighborList &	nlist () const
	const Access the SuperNeighborList via pointer stored by 'set_nlist' More...

const Configuration &	config () const
	const Access current microstate More...

const ConfigDoF &	configdof () const
	const Access current microstate More...

void	reset (const ConfigDoF &dof)
	Set current microstate and clear samplers. More...

const ScalarPropertyMap &	scalar_properties () const
	const Access scalar properties map More...

const double &	scalar_property (std::string property_name) const
	const Access a particular scalar property More...

const VectorPropertyMap &	vector_properties () const
	const Access vector properties map More...

const Eigen::VectorXd &	vector_property (std::string property_name) const
	const Access a particular vector property More...

void	sample_data (const MonteCounter &counter)
	Samples all requested property data, and stores pass and step number sample was taken at. More...

void	clear_samples ()
	Clear all data from all samplers. More...

bool	must_converge () const
	Return true if convergence is requested. More...

std::pair< bool, size_type >	is_equilibrated () const
	Returns pair(true, equil_samples) if required equilibration has occured for all samplers that must converge. More...

bool	check_convergence_time () const
	Returns true if a convergence check is due. More...

bool	is_converged () const
	Check to see if all the properties required to converge have converged. More...

const SamplerMap &	samplers () const
	const Access sampler map More...

const SampleTimes &	sample_times () const
	const Access a vector of std::pair<pass, step> indicating when samples were taken More...

const std::vector< ConfigDoF > &	trajectory () const
	const Access snapshots of the Monte Carlo calculation More...

bool	debug () const
	return true if running in debug mode More...

Protected Member Functions
template<typename MonteTypeSettings >
	MonteCarlo (const PrimClex &primclex, const MonteTypeSettings &settings, Log &_log)
	Construct with a starting ConfigDoF as specified the given MonteSettings and prepare data samplers. More...

const PrimClex &	_primclex () const
	Access the PrimClex that *this is based on. More...

const Supercell &	_supercell () const
	Access the Supercell that *this is based on. More...

Configuration &	_config () const
	Access current microstate. More...

ConfigDoF &	_configdof () const
	Access current microstate. More...

Log &	_log () const

MTRand &	_mtrand ()

ScalarPropertyMap &	_scalar_properties ()
	Access scalar properties map. More...

double &	_scalar_property (std::string property_name)
	Access a particular scalar property. More...

VectorPropertyMap &	_vector_properties ()
	const Access vector properties map More...

Eigen::VectorXd &	_vector_property (std::string property_name)
	const Access a particular vector property More...

Private Member Functions
void	_set_check_convergence_time () const
	Set the next time convergence is due to be checked. More...

Private Attributes
ScalarPropertyMap	m_scalar_property
	a map of keyname to property value More...

VectorPropertyMap	m_vector_property
	a map of keyname to property value Eigen::VectorXd More...

const MonteSettings &	m_settings
	Contains all input settings. More...

const PrimClex &	m_primclex
	PrimClex for this system. More...

Supercell	m_scel
	Supercell for the calculation. More...

const SuperNeighborList *	m_nlist
	Pointer to SuperNeighborList. More...

Configuration	m_config
	Stores all degrees of freedom of the current microstate. More...

ConfigDoF &	m_configdof

MTRand	m_twister
	Random number generator. More...

bool	m_write_trajectory = false
	Save trajectory? More...

std::vector< ConfigDoF >	m_trajectory
	Snapshots of the Monte Carlo simulation, taken by sample_data() if m_write_trajectory is true. More...

bool	m_must_converge
	True if any MonteSampler must converge. More...

Log &	m_log
	Target for messages. More...

SamplerMap	m_sampler
	a map of pair<keyname, index> to MonteSampler More...

SampleTimes	m_sample_time
	a vector of std::pair(pass, step) indicating when samples were taken More...

std::pair< bool, size_type >	m_is_equil

bool	m_is_equil_uptodate = false

bool	m_is_converged

bool	m_is_converged_uptodate = false

size_type	m_next_convergence_check = 100

size_type	m_convergence_check_period = 100

bool	m_debug

Member Typedef Documentation

◆ SamplerMap

typedef std::map<std::string, notstd::cloneable_ptr<MonteSampler>, SamplerNameCompare> CASM::Monte::MonteCarlo::SamplerMap

a map of keyname to MonteSampler

scalar example: m_sampler["formation_energy"]
vector example: m_sampler["corr(12)"]

Definition at line 65 of file MonteCarlo.hh.

◆ SampleTimes

typedef std::vector<std::pair<size_type, size_type> > CASM::Monte::MonteCarlo::SampleTimes

a vector of std::pair(pass, step) indicating when samples were taken

Definition at line 69 of file MonteCarlo.hh.

◆ ScalarPropertyMap

typedef std::map<std::string, double> CASM::Monte::MonteCarlo::ScalarPropertyMap

a map of keyname to property value

example: m_scalar_property["formation_energy"]

Definition at line 51 of file MonteCarlo.hh.

◆ size_type

typedef Monte::size_type CASM::Monte::MonteCarlo::size_type

Definition at line 46 of file MonteCarlo.hh.

◆ VectorPropertyMap

typedef std::map<std::string, Eigen::VectorXd> CASM::Monte::MonteCarlo::VectorPropertyMap

a map of keyname to property value Eigen::VectorXd

example: m_vector_property["corr"]

Definition at line 56 of file MonteCarlo.hh.

Constructor & Destructor Documentation

◆ MonteCarlo()

template<typename MonteTypeSettings >

template CASM::Monte::MonteCarlo::MonteCarlo	(	const PrimClex &	primclex,
		const MonteTypeSettings &	settings,
		Log &	_log
	)

protected

Construct with a starting ConfigDoF as specified the given MonteSettings and prepare data samplers.

Construct with a starting ConfigDoF as specified the given Settings and prepare data samplers.

Definition at line 21 of file MonteCarlo_impl.hh.

Member Function Documentation

◆ _config()

Configuration& CASM::Monte::MonteCarlo::_config ( ) const

inlineprotected

Access current microstate.

This can be used by a const member if it undoes any changes to the ConfigDoF before returning

Definition at line 181 of file MonteCarlo.hh.

◆ _configdof()

ConfigDoF& CASM::Monte::MonteCarlo::_configdof ( ) const

inlineprotected

Access current microstate.

This can be used by a const member if it undoes any changes to the ConfigDoF before returning

Definition at line 187 of file MonteCarlo.hh.

◆ _log()

Log& CASM::Monte::MonteCarlo::_log ( ) const

inlineprotected

Definition at line 189 of file MonteCarlo.hh.

◆ _mtrand()

MTRand& CASM::Monte::MonteCarlo::_mtrand ( )

inlineprotected

Definition at line 191 of file MonteCarlo.hh.

◆ _primclex()

const PrimClex& CASM::Monte::MonteCarlo::_primclex ( ) const

inlineprotected

Access the PrimClex that *this is based on.

Definition at line 172 of file MonteCarlo.hh.

◆ _scalar_properties()

ScalarPropertyMap& CASM::Monte::MonteCarlo::_scalar_properties ( )

inlineprotected

Access scalar properties map.

Definition at line 194 of file MonteCarlo.hh.

◆ _scalar_property()

double& CASM::Monte::MonteCarlo::_scalar_property ( std::string property_name )

inlineprotected

Access a particular scalar property.

Definition at line 197 of file MonteCarlo.hh.

◆ _set_check_convergence_time()

void CASM::Monte::MonteCarlo::_set_check_convergence_time ( ) const

private

Set the next time convergence is due to be checked.

Currently set to 10 samples from the time this function is called

Definition at line 200 of file MonteCarlo.cc.

◆ _supercell()

const Supercell& CASM::Monte::MonteCarlo::_supercell ( ) const

inlineprotected

Access the Supercell that *this is based on.

Definition at line 175 of file MonteCarlo.hh.

◆ _vector_properties()

VectorPropertyMap& CASM::Monte::MonteCarlo::_vector_properties ( )

inlineprotected

const Access vector properties map

Definition at line 202 of file MonteCarlo.hh.

◆ _vector_property()

Eigen::VectorXd& CASM::Monte::MonteCarlo::_vector_property ( std::string property_name )

inlineprotected

const Access a particular vector property

Definition at line 205 of file MonteCarlo.hh.

◆ check_convergence_time()

bool CASM::Monte::MonteCarlo::check_convergence_time ( ) const

Returns true if a convergence check is due.

Currently set to every 10 samples

Definition at line 190 of file MonteCarlo.cc.

◆ clear_samples()

void CASM::Monte::MonteCarlo::clear_samples ( )

Clear all data from all samplers.

Definition at line 50 of file MonteCarlo.cc.

◆ config()

const Configuration& CASM::Monte::MonteCarlo::config ( ) const

inline

const Access current microstate

Definition at line 90 of file MonteCarlo.hh.

◆ configdof()

const ConfigDoF& CASM::Monte::MonteCarlo::configdof ( ) const

inline

const Access current microstate

Definition at line 93 of file MonteCarlo.hh.

◆ debug()

bool CASM::Monte::MonteCarlo::debug ( ) const

inline

return true if running in debug mode

Definition at line 162 of file MonteCarlo.hh.

◆ is_converged()

bool CASM::Monte::MonteCarlo::is_converged ( ) const

Check to see if all the properties required to converge have converged.

Calls is_equilibrated() to check if required equilibration has occured
If equilibrated, checks if the required convergence has occured for all sampler that must converge
Convergence is checked only for the range of observations that were taken after all samplers that must converge have equilibrated

Definition at line 126 of file MonteCarlo.cc.

◆ is_equilibrated()

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

Returns pair(true, equil_samples) if required equilibration has occured for all samplers that must converge.

equil_samples is the number of samples required for all samplers that must equilibrate to equilibrate
If must_converge() == false, always returns false

Definition at line 69 of file MonteCarlo.cc.

◆ must_converge()

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

inline

Return true if convergence is requested.

Definition at line 135 of file MonteCarlo.hh.

◆ nlist()

const SuperNeighborList& CASM::Monte::MonteCarlo::nlist ( ) const

inline

const Access the SuperNeighborList via pointer stored by 'set_nlist'

Definition at line 87 of file MonteCarlo.hh.

◆ primclex()

const PrimClex& CASM::Monte::MonteCarlo::primclex ( ) const

inline

const Access the PrimClex that *this is based on

Definition at line 77 of file MonteCarlo.hh.

◆ reset()

void CASM::Monte::MonteCarlo::reset ( const ConfigDoF & dof )

inline

Set current microstate and clear samplers.

Definition at line 98 of file MonteCarlo.hh.

◆ sample_data()

void CASM::Monte::MonteCarlo::sample_data ( const MonteCounter & counter )

Samples all requested property data, and stores pass and step number sample was taken at.

Definition at line 34 of file MonteCarlo.cc.

◆ sample_times()

const SampleTimes& CASM::Monte::MonteCarlo::sample_times ( ) const

inline

const Access a vector of std::pair<pass, step> indicating when samples were taken

Definition at line 153 of file MonteCarlo.hh.

◆ samplers()

const SamplerMap& CASM::Monte::MonteCarlo::samplers ( ) const

inline

const Access sampler map

Definition at line 149 of file MonteCarlo.hh.

◆ scalar_properties()

const ScalarPropertyMap& CASM::Monte::MonteCarlo::scalar_properties ( ) const

inline

const Access scalar properties map

Definition at line 106 of file MonteCarlo.hh.

◆ scalar_property()

const double& CASM::Monte::MonteCarlo::scalar_property ( std::string property_name ) const

inline

const Access a particular scalar property

Definition at line 111 of file MonteCarlo.hh.

◆ set_nlist()

void CASM::Monte::MonteCarlo::set_nlist ( )

inline

Set a pointer to the SuperNeighborList once it is ready.

Definition at line 83 of file MonteCarlo.hh.

◆ settings()

const MonteSettings& CASM::Monte::MonteCarlo::settings ( ) const

inline

const Access settings used for construction

Definition at line 74 of file MonteCarlo.hh.

◆ supercell()

const Supercell& CASM::Monte::MonteCarlo::supercell ( ) const

inline

const Access the Supercell that *this is based on

Definition at line 80 of file MonteCarlo.hh.

◆ trajectory()

const std::vector<ConfigDoF>& CASM::Monte::MonteCarlo::trajectory ( ) const

inline

const Access snapshots of the Monte Carlo calculation

If requested, snapshots are taken at the same time as samples. So examine sample_times for pass and step information.

Definition at line 159 of file MonteCarlo.hh.

◆ vector_properties()

const VectorPropertyMap& CASM::Monte::MonteCarlo::vector_properties ( ) const

inline

const Access vector properties map

Definition at line 116 of file MonteCarlo.hh.

◆ vector_property()

const Eigen::VectorXd& CASM::Monte::MonteCarlo::vector_property ( std::string property_name ) const

inline

const Access a particular vector property

Definition at line 121 of file MonteCarlo.hh.

Member Data Documentation

◆ m_config

Configuration CASM::Monte::MonteCarlo::m_config

mutableprivate

Stores all degrees of freedom of the current microstate.

'mutable' is used for case where the DoF are modified to calculate event property values and then reverted within a const function

Definition at line 236 of file MonteCarlo.hh.

◆ m_configdof

ConfigDoF& CASM::Monte::MonteCarlo::m_configdof

private

Reference to m_config.configdof(), to avoid invalidating id every time used

Definition at line 240 of file MonteCarlo.hh.

◆ m_convergence_check_period

size_type CASM::Monte::MonteCarlo::m_convergence_check_period = 100

private

Definition at line 281 of file MonteCarlo.hh.

◆ m_debug

bool CASM::Monte::MonteCarlo::m_debug

private

Definition at line 284 of file MonteCarlo.hh.

◆ m_is_converged

bool CASM::Monte::MonteCarlo::m_is_converged

mutableprivate

Definition at line 276 of file MonteCarlo.hh.

◆ m_is_converged_uptodate

bool CASM::Monte::MonteCarlo::m_is_converged_uptodate = false

mutableprivate

Definition at line 277 of file MonteCarlo.hh.

◆ m_is_equil

std::pair<bool, size_type> CASM::Monte::MonteCarlo::m_is_equil

mutableprivate

Definition at line 274 of file MonteCarlo.hh.

◆ m_is_equil_uptodate

bool CASM::Monte::MonteCarlo::m_is_equil_uptodate = false

mutableprivate

Definition at line 275 of file MonteCarlo.hh.

◆ m_log

Log& CASM::Monte::MonteCarlo::m_log

private

Target for messages.

Definition at line 256 of file MonteCarlo.hh.

◆ m_must_converge

bool CASM::Monte::MonteCarlo::m_must_converge

private

True if any MonteSampler must converge.

Definition at line 253 of file MonteCarlo.hh.

◆ m_next_convergence_check

size_type CASM::Monte::MonteCarlo::m_next_convergence_check = 100

mutableprivate

Definition at line 280 of file MonteCarlo.hh.

◆ m_nlist

const SuperNeighborList* CASM::Monte::MonteCarlo::m_nlist

private

Pointer to SuperNeighborList.

Definition at line 230 of file MonteCarlo.hh.

◆ m_primclex

const PrimClex& CASM::Monte::MonteCarlo::m_primclex

private

PrimClex for this system.

Definition at line 224 of file MonteCarlo.hh.

◆ m_sample_time

SampleTimes CASM::Monte::MonteCarlo::m_sample_time

private

a vector of std::pair(pass, step) indicating when samples were taken

Definition at line 270 of file MonteCarlo.hh.

◆ m_sampler

SamplerMap CASM::Monte::MonteCarlo::m_sampler

private

a map of pair<keyname, index> to MonteSampler

scalar example: m_sampler[std::make_pair("formation_energy", 0)]
vector example: m_sampler[std::make_pair("corr", 12)]

Definition at line 266 of file MonteCarlo.hh.

◆ m_scalar_property

ScalarPropertyMap CASM::Monte::MonteCarlo::m_scalar_property

private

a map of keyname to property value

example: m_scalar_property["formation_energy"]

Definition at line 213 of file MonteCarlo.hh.

◆ m_scel

Supercell CASM::Monte::MonteCarlo::m_scel

private

Supercell for the calculation.

Definition at line 227 of file MonteCarlo.hh.

◆ m_settings

const MonteSettings& CASM::Monte::MonteCarlo::m_settings

private

Contains all input settings.

Definition at line 221 of file MonteCarlo.hh.

◆ m_trajectory

std::vector<ConfigDoF> CASM::Monte::MonteCarlo::m_trajectory

private

Snapshots of the Monte Carlo simulation, taken by sample_data() if m_write_trajectory is true.

Definition at line 250 of file MonteCarlo.hh.

◆ m_twister

MTRand CASM::Monte::MonteCarlo::m_twister

private

Random number generator.

Definition at line 243 of file MonteCarlo.hh.

◆ m_vector_property

VectorPropertyMap CASM::Monte::MonteCarlo::m_vector_property

private

a map of keyname to property value Eigen::VectorXd

example: m_vector_property["corr"]

Definition at line 218 of file MonteCarlo.hh.

◆ m_write_trajectory

bool CASM::Monte::MonteCarlo::m_write_trajectory = false

private

Save trajectory?

Definition at line 246 of file MonteCarlo.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/MonteCarlo.hh
/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/include/casm/monte_carlo/MonteCarlo_impl.hh
/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/src/casm/monte_carlo/canonical/Canonical.cc
/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/src/casm/monte_carlo/grand_canonical/GrandCanonical.cc
/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/src/casm/monte_carlo/MonteCarlo.cc

Detailed Description

Public Types

Public Member Functions

Protected Member Functions

Private Member Functions

Private Attributes

Member Typedef Documentation

◆ SamplerMap

◆ SampleTimes

◆ ScalarPropertyMap

◆ size_type

◆ VectorPropertyMap

Constructor & Destructor Documentation

◆ MonteCarlo()

Member Function Documentation

◆ _config()

◆ _configdof()

◆ _log()

◆ _mtrand()

◆ _primclex()

◆ _scalar_properties()

◆ _scalar_property()

◆ _set_check_convergence_time()

◆ _supercell()

◆ _vector_properties()

◆ _vector_property()

◆ check_convergence_time()

◆ clear_samples()

◆ config()

◆ configdof()

◆ debug()

◆ is_converged()

◆ is_equilibrated()

◆ must_converge()

◆ nlist()

◆ primclex()

◆ reset()

◆ sample_data()

◆ sample_times()

◆ samplers()

◆ scalar_properties()

◆ scalar_property()

◆ set_nlist()

◆ settings()

◆ supercell()

◆ trajectory()

◆ vector_properties()

◆ vector_property()

Member Data Documentation

◆ m_config

◆ m_configdof

◆ m_convergence_check_period

◆ m_debug

◆ m_is_converged

◆ m_is_converged_uptodate

◆ m_is_equil

◆ m_is_equil_uptodate

◆ m_log

◆ m_must_converge

◆ m_next_convergence_check

◆ m_nlist

◆ m_primclex

◆ m_sample_time

◆ m_sampler

◆ m_scalar_property

◆ m_scel

◆ m_settings

◆ m_trajectory

◆ m_twister

◆ m_vector_property

◆ m_write_trajectory