#include <MonteDriver.hh>

Detailed Description

template<typename RunType>
class CASM::Monte::MonteDriver< RunType >

MonteDriver consists of a specialized MonteCarlo object and a list of conditions to equilibrate at. The first condition in the list requires a starting configuration (read from the setting), while subsequent conditions are calculated using the final state of the previous condition.

The different kinds of drive modes the user can specify are: INCREMENTAL: Given a delta in condition values, increment the conditions by the delta after each point CUSTOM: Calculate for a list of condition values

Definition at line 30 of file MonteDriver.hh.

Public Types
typedef RunType::CondType	CondType

typedef RunType::SettingsType	SettingsType

Public Member Functions
	MonteDriver (const PrimClex &primclex, const SettingsType &settings, Log &_log, Log &_err_log)
	Constructor via MonteSettings. More...

void	run ()
	Run everything requested by the MonteSettings. More...

Private Member Functions
bool	debug () const
	run in debug mode? More...

std::vector< CondType >	make_conditions_list (const PrimClex &primclex, const SettingsType &settings)

void	single_run (Index cond_index)
	Converge the MonteCarlo for conditions 'cond_index'. More...

Index	_find_starting_conditions () const
	Check for existing calculations to find starting conditions. More...

Private Attributes
Log &	m_log
	target for log messages More...

Log &	m_err_log
	target for error messages More...

SettingsType	m_settings

MonteCarloDirectoryStructure	m_dir
	describes where to write output More...

const Monte::DRIVE_MODE	m_drive_mode
	Specifies how to build the conditions list from the settings. More...

RunType	m_mc
	Specialized Monte Carlo object to use throughout. More...

const std::vector< CondType >	m_conditions_list

bool	m_debug
	run in debug mode? More...

notstd::cloneable_ptr< MonteCarloEnum >	m_enum
	Enumerated configurations encountered during Monte Carlo calculations. More...

Member Typedef Documentation

◆ CondType

template<typename RunType >

typedef RunType::CondType CASM::Monte::MonteDriver< RunType >::CondType

Definition at line 32 of file MonteDriver.hh.

◆ SettingsType

template<typename RunType >

typedef RunType::SettingsType CASM::Monte::MonteDriver< RunType >::SettingsType

Definition at line 33 of file MonteDriver.hh.

Constructor & Destructor Documentation

◆ MonteDriver()

template<typename RunType >

CASM::Monte::MonteDriver< RunType >::MonteDriver	(	const PrimClex &	primclex,
		const SettingsType &	settings,
		Log &	_log,
		Log &	_err_log
	)

Constructor via MonteSettings.

Definition at line 20 of file MonteDriver_impl.hh.

Member Function Documentation

◆ _find_starting_conditions()

template<typename RunType >

Index CASM::Monte::MonteDriver< RunType >::_find_starting_conditions

private

Check for existing calculations to find starting conditions.

Checks existing files to determine where to restart a path.

Will overwrite or cause to overwrite files in cases where the final state or results summary do not exist for some conditions

Definition at line 155 of file MonteDriver_impl.hh.

◆ debug()

template<typename RunType >

bool CASM::Monte::MonteDriver< RunType >::debug ( ) const

inlineprivate

run in debug mode?

Definition at line 44 of file MonteDriver.hh.

◆ make_conditions_list()

template<typename RunType >

std::vector< typename MonteDriver< RunType >::CondType > CASM::Monte::MonteDriver< RunType >::make_conditions_list	(	const PrimClex &	primclex,
		const SettingsType &	settings
	)

private

Return the appropriate std::vector of conditions to visit based from settings. Use for construction.

Reads from the settings and constructs an appropriate std::vector of conditions for MonteDriver to visit.

Options are:

Single: only visit initial conditions (Returns empty array)
Custom: Provide explicit list of conditions to visit
Incremental: specify initial conditions, final conditions and regular intervals

Definition at line 378 of file MonteDriver_impl.hh.

◆ run()

template<typename RunType >

void CASM::Monte::MonteDriver< RunType >::run

Run everything requested by the MonteSettings.

Run calculations for all conditions, outputting data as you finish each one.

Assumes existing "output_dir/conditions.i/final_state.json" files indicates finished calculations that are already included in the results summary "output_dir/results.X", and that no other results are written to the results summary.
If there are existing results, uses "output_dir/conditions.i/final_state.json" as the initial state for the next run

Definition at line 47 of file MonteDriver_impl.hh.

◆ single_run()

template<typename RunType >

void CASM::Monte::MonteDriver< RunType >::single_run ( Index cond_index )

private

Converge the MonteCarlo for conditions 'cond_index'.

Definition at line 234 of file MonteDriver_impl.hh.

Member Data Documentation

◆ m_conditions_list

template<typename RunType >

const std::vector<CondType> CASM::Monte::MonteDriver< RunType >::m_conditions_list

private

List of specialized conditions to visit in sequential order. Does not include initial conditions.

Definition at line 78 of file MonteDriver.hh.

◆ m_debug

template<typename RunType >

bool CASM::Monte::MonteDriver< RunType >::m_debug

private

run in debug mode?

Definition at line 81 of file MonteDriver.hh.

◆ m_dir

template<typename RunType >

MonteCarloDirectoryStructure CASM::Monte::MonteDriver< RunType >::m_dir

private

describes where to write output

Definition at line 68 of file MonteDriver.hh.

◆ m_drive_mode

template<typename RunType >

const Monte::DRIVE_MODE CASM::Monte::MonteDriver< RunType >::m_drive_mode

private

Specifies how to build the conditions list from the settings.

Definition at line 71 of file MonteDriver.hh.

◆ m_enum

template<typename RunType >

notstd::cloneable_ptr<MonteCarloEnum> CASM::Monte::MonteDriver< RunType >::m_enum

private

Enumerated configurations encountered during Monte Carlo calculations.

Definition at line 84 of file MonteDriver.hh.

◆ m_err_log

template<typename RunType >

Log& CASM::Monte::MonteDriver< RunType >::m_err_log

private

target for error messages

Definition at line 61 of file MonteDriver.hh.

◆ m_log

template<typename RunType >

Log& CASM::Monte::MonteDriver< RunType >::m_log

private

target for log messages

Definition at line 58 of file MonteDriver.hh.

◆ m_mc

template<typename RunType >

RunType CASM::Monte::MonteDriver< RunType >::m_mc

private

Specialized Monte Carlo object to use throughout.

Definition at line 74 of file MonteDriver.hh.

◆ m_settings

template<typename RunType >

SettingsType CASM::Monte::MonteDriver< RunType >::m_settings

private

Copy of initial settings given at construction. Will expand to have MonteCarlo states dumped into it.

Definition at line 65 of file MonteDriver.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/MonteDriver.hh
/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/include/casm/monte_carlo/MonteDriver_impl.hh

Detailed Description

template<typename RunType> class CASM::Monte::MonteDriver< RunType >

Public Types

Public Member Functions

Private Member Functions

Private Attributes

Member Typedef Documentation

◆ CondType

◆ SettingsType

Constructor & Destructor Documentation

◆ MonteDriver()

Member Function Documentation

◆ _find_starting_conditions()

◆ debug()

◆ make_conditions_list()

◆ run()

◆ single_run()

Member Data Documentation

◆ m_conditions_list

◆ m_debug

◆ m_dir

◆ m_drive_mode

◆ m_enum

◆ m_err_log

◆ m_log

◆ m_mc

◆ m_settings

template<typename RunType>
class CASM::Monte::MonteDriver< RunType >