CASM::MonteCarlo Class Reference

#include <MonteCarlo.hh>

Inheritance diagram for CASM::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 32 of file MonteCarlo.hh.

Public Types
typedef MonteSampler::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 < MonteCounter::size_type, MonteCounter::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, MonteSampler::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 (PrimClex &primclex, const MonteTypeSettings &settings, Log &_log)
	Construct with a starting ConfigDoF as specified the given MonteSettings and prepare data samplers. More...
PrimClex &	_primclex () const
	Access the PrimClex that *this is based on. More...
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...
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
	Reference to m_config.configdof(), to avoid invalidating id every time used. More...
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 Sampler 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, MonteSampler::size_type >	m_is_equil
bool	m_is_equil_uptodate = false
bool	m_is_converged
bool	m_is_converged_uptodate = false
MonteSampler::size_type	m_next_convergence_check = 100
MonteSampler::size_type	m_convergence_check_period = 100
bool	m_debug

Member Typedef Documentation

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

a map of keyname to MonteSampler

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

Definition at line 54 of file MonteCarlo.hh.

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

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

Definition at line 57 of file MonteCarlo.hh.

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

a map of keyname to property value

• example: m_scalar_property["formation_energy"]

Definition at line 42 of file MonteCarlo.hh.

typedef MonteSampler::size_type CASM::MonteCarlo::size_type

Definition at line 37 of file MonteCarlo.hh.

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

a map of keyname to property value Eigen::VectorXd

• example: m_vector_property["corr"]

Definition at line 47 of file MonteCarlo.hh.

Constructor & Destructor Documentation

template<typename MonteTypeSettings >

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

protected

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

Definition at line 318 of file MonteCarlo.hh.

Member Function Documentation

Configuration& CASM::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 196 of file MonteCarlo.hh.

ConfigDoF& CASM::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 204 of file MonteCarlo.hh.

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

inlineprotected

Definition at line 208 of file MonteCarlo.hh.

MTRand& CASM::MonteCarlo::_mtrand ( )

inlineprotected

Definition at line 212 of file MonteCarlo.hh.

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

inlineprotected

Access the PrimClex that *this is based on.

Definition at line 183 of file MonteCarlo.hh.

ScalarPropertyMap& CASM::MonteCarlo::_scalar_properties ( )

inlineprotected

Access scalar properties map.

Definition at line 217 of file MonteCarlo.hh.

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

inlineprotected

Access a particular scalar property.

Definition at line 222 of file MonteCarlo.hh.

void CASM::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 199 of file MonteCarlo.cc.

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

inlineprotected

Access the Supercell that *this is based on.

Definition at line 188 of file MonteCarlo.hh.

VectorPropertyMap& CASM::MonteCarlo::_vector_properties ( )

inlineprotected

const Access vector properties map

Definition at line 227 of file MonteCarlo.hh.

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

inlineprotected

const Access a particular vector property

Definition at line 232 of file MonteCarlo.hh.

bool CASM::MonteCarlo::check_convergence_time

(

)

const

Returns true if a convergence check is due.

Currently set to every 10 samples

Definition at line 188 of file MonteCarlo.cc.

void CASM::MonteCarlo::clear_samples

(

)

Clear all data from all samplers.

Definition at line 46 of file MonteCarlo.cc.

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

inline

const Access current microstate

Definition at line 88 of file MonteCarlo.hh.

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

inline

const Access current microstate

Definition at line 93 of file MonteCarlo.hh.

bool CASM::MonteCarlo::debug ( ) const

inline

return true if running in debug mode

Definition at line 171 of file MonteCarlo.hh.

bool CASM::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 122 of file MonteCarlo.cc.

std::pair< bool, MonteSampler::size_type > CASM::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 63 of file MonteCarlo.cc.

bool CASM::MonteCarlo::must_converge ( ) const

inline

Return true if convergence is requested.

Definition at line 139 of file MonteCarlo.hh.

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

inline

const Access the SuperNeighborList via pointer stored by 'set_nlist'

Definition at line 83 of file MonteCarlo.hh.

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

inline

const Access the PrimClex that *this is based on

Definition at line 68 of file MonteCarlo.hh.

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

inline

Set current microstate and clear samplers.

Definition at line 101 of file MonteCarlo.hh.

void CASM::MonteCarlo::sample_data

(

const MonteCounter &

counter

)

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

Definition at line 29 of file MonteCarlo.cc.

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

inline

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

Definition at line 158 of file MonteCarlo.hh.

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

inline

const Access sampler map

Definition at line 153 of file MonteCarlo.hh.

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

inline

const Access scalar properties map

Definition at line 110 of file MonteCarlo.hh.

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

inline

const Access a particular scalar property

Definition at line 115 of file MonteCarlo.hh.

void CASM::MonteCarlo::set_nlist ( )

inline

Set a pointer to the SuperNeighborList once it is ready.

Definition at line 78 of file MonteCarlo.hh.

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

inline

const Access settings used for construction

Definition at line 63 of file MonteCarlo.hh.

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

inline

const Access the Supercell that *this is based on

Definition at line 73 of file MonteCarlo.hh.

const std::vector<ConfigDoF>& CASM::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 166 of file MonteCarlo.hh.

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

inline

const Access vector properties map

Definition at line 120 of file MonteCarlo.hh.

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

inline

const Access a particular vector property

Definition at line 125 of file MonteCarlo.hh.

Member Data Documentation

Configuration CASM::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 265 of file MonteCarlo.hh.

ConfigDoF& CASM::MonteCarlo::m_configdof

private

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

Definition at line 268 of file MonteCarlo.hh.

MonteSampler::size_type CASM::MonteCarlo::m_convergence_check_period = 100

private

Definition at line 309 of file MonteCarlo.hh.

bool CASM::MonteCarlo::m_debug

private

Definition at line 312 of file MonteCarlo.hh.

bool CASM::MonteCarlo::m_is_converged

mutableprivate

Definition at line 304 of file MonteCarlo.hh.

bool CASM::MonteCarlo::m_is_converged_uptodate = false

mutableprivate

Definition at line 305 of file MonteCarlo.hh.

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

mutableprivate

Definition at line 302 of file MonteCarlo.hh.

bool CASM::MonteCarlo::m_is_equil_uptodate = false

mutableprivate

Definition at line 303 of file MonteCarlo.hh.

Log& CASM::MonteCarlo::m_log

private

Target for messages.

Definition at line 284 of file MonteCarlo.hh.

bool CASM::MonteCarlo::m_must_converge

private

True if any Sampler must converge.

Definition at line 281 of file MonteCarlo.hh.

MonteSampler::size_type CASM::MonteCarlo::m_next_convergence_check = 100

mutableprivate

Definition at line 308 of file MonteCarlo.hh.

const SuperNeighborList* CASM::MonteCarlo::m_nlist

private

Pointer to SuperNeighborList.

Definition at line 259 of file MonteCarlo.hh.

PrimClex& CASM::MonteCarlo::m_primclex

private

PrimClex for this system.

Definition at line 253 of file MonteCarlo.hh.

SampleTimes CASM::MonteCarlo::m_sample_time

private

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

Definition at line 297 of file MonteCarlo.hh.

SamplerMap CASM::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 294 of file MonteCarlo.hh.

ScalarPropertyMap CASM::MonteCarlo::m_scalar_property

private

a map of keyname to property value

• example: m_scalar_property["formation_energy"]

Definition at line 241 of file MonteCarlo.hh.

Supercell CASM::MonteCarlo::m_scel

mutableprivate

Supercell for the calculation.

Definition at line 256 of file MonteCarlo.hh.

const MonteSettings& CASM::MonteCarlo::m_settings

private

Contains all input settings.

Definition at line 250 of file MonteCarlo.hh.

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

private

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

Definition at line 278 of file MonteCarlo.hh.

MTRand CASM::MonteCarlo::m_twister

private

Random number generator.

Definition at line 271 of file MonteCarlo.hh.

VectorPropertyMap CASM::MonteCarlo::m_vector_property

private

a map of keyname to property value Eigen::VectorXd

• example: m_vector_property["corr"]

Definition at line 247 of file MonteCarlo.hh.

bool CASM::MonteCarlo::m_write_trajectory = false

private

Save trajectory?

Definition at line 275 of file MonteCarlo.hh.

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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/src/casm/monte_carlo/MonteCarlo.cc