#include <CanonicalSettings.hh>

Inheritance diagram for CASM::Monte::CanonicalSettings:

Detailed Description

Definition at line 12 of file CanonicalSettings.hh.

Public Types
typedef Index	size_type

Public Member Functions
	CanonicalSettings ()
	Default constructor. More...

	CanonicalSettings (const PrimClex &primclex, const fs::path &read_path)
	Construct EquilibriumMonteSettings by reading a settings JSON file. More...

CanonicalConditions	initial_conditions () const
	Expects initial_conditions. More...

CanonicalConditions	final_conditions () const
	Expects final_conditions. More...

CanonicalConditions	incremental_conditions () const
	Expects incremental_conditions. More...

std::vector< CanonicalConditions >	custom_conditions () const
	Expects custom_conditions. More...

ClexDescription	formation_energy (const PrimClex &primclex) const
	Get formation energy cluster expansion. More...

template<typename SamplerInsertIterator >
SamplerInsertIterator	samplers (const PrimClex &primclex, SamplerInsertIterator result) const
	Construct MonteSamplers as specified in the MonteSettings. More...

bool	all_correlations () const
	Return true if all correlations should be sampled. More...

bool	sample_by_pass () const
	Sample by pass? More...

bool	sample_by_step () const
	Sample by step? More...

size_type	sample_period () const
	Figure out how often to take samples. More...

bool	is_equilibration_passes_first_run () const
	Returns true if explicit equilibration passes for the first run have been specified. More...

size_type	equilibration_passes_first_run () const
	Number of explicit equilibration passes requsted for the first run. More...

bool	is_equilibration_passes_each_run () const
	Returns true if explicit equilibration passes for each run have been specified. More...

size_type	equilibration_passes_each_run () const
	Number of explicit equilibration passes requsted for each run. More...

bool	is_N_pass () const
	Returns true if the number of passes has been specified. More...

size_type	N_pass () const
	Returns the number of passes requested. More...

bool	is_N_step () const
	Returns true if the number of steps has been specified. More...

size_type	N_step () const
	Returns the number of steps requested. More...

bool	is_N_sample () const
	Returns true if the number of samples has been specified. More...

size_type	N_sample () const
	Returns the number of samples requested. More...

bool	is_max_pass () const
	Returns true if a maximum number of passes has been specified. More...

size_type	max_pass () const
	Maximum number of passes, required if sample by pass. More...

bool	is_min_pass () const
	Returns true if a minimum number of passes has been specified. More...

size_type	min_pass () const
	Minimum number of passes, default 0 if sample by pass. More...

bool	is_max_step () const
	Returns true if a maximum number of steps has been specified. More...

size_type	max_step () const
	Maximum number of steps, required if sample by step. More...

bool	is_min_step () const
	Returns true if a minimum number of steps has been specified. More...

size_type	min_step () const
	Minimum number of steps, default 0 if sample by step. More...

bool	is_max_sample () const
	Returns true if a maximum number of samples has been specified. More...

size_type	max_sample () const
	Maximum number of steps, default std::numeric_limit<size_type>::max() More...

bool	is_min_sample () const
	Returns true if a minimum number of samples has been specified. More...

size_type	min_sample () const
	Minimum number of steps, default 0. More...

size_type	max_data_length () const
	Figure out how large data containers should be. More...

fs::path	root () const

const PrimClex &	primclex () const

Monte::ENSEMBLE	ensemble () const
	Return type of Monte Carlo ensemble. More...

Monte::METHOD	method () const
	Return type of Monte Carlo method. More...

bool	debug () const
	Run in debug mode? More...

void	set_debug (bool _debug)
	Set debug mode. More...

bool	is_motif_configname () const
	Returns true if configname of configuration to use as starting motif has been specified. More...

std::string	motif_configname () const
	Configname of configuration to use as starting motif. More...

bool	is_motif_configdof () const
	Returns true if path to ConfigDoF file to use as starting motif has been specified. More...

ConfigDoF	motif_configdof () const
	ConfigDoF to use as starting motif. More...

fs::path	motif_configdof_path () const
	Path to ConfigDoF file to use as starting motif. More...

Eigen::Matrix3i	simulation_cell_matrix () const
	Supercell matrix defining the simulation cell. More...

virtual const Monte::DRIVE_MODE	drive_mode () const
	Given a settings jsonParser figure out the drive mode. Expects drive_mode/incremental,custom. More...

bool	dependent_runs () const
	If dependent runs, start subsequent calculations with the final state of the previous calculation. Default true. More...

double	confidence () const
	Given a settings jsonParser figure out the global tolerance (probably for == operator). Expects tolerance/value. More...

bool	write_trajectory () const
	Returns true if snapshots are requested. More...

bool	write_POSCAR_snapshots () const
	Returns true if POSCARs of snapshots are requsted. Requires write_trajectory. More...

bool	write_observations () const
	Writes all observations. More...

bool	write_csv () const
	Write csv versions of files? (csv is the default format if no 'output_format' given) More...

bool	write_json () const
	Write json versions of files? More...

const fs::path	output_directory () const
	Directory where output should go. More...

bool	is_enumeration () const
	Returns true if enumeration is requested. (Default false) More...

std::string	enumeration_metric_args () const
	Returns 'casm query'-like enumeration metric args. More...

std::string	enumeration_check_args () const
	Returns 'casm query'-like enumeration check args. More...

Monte::ENUM_SAMPLE_MODE	enumeration_sample_mode () const
	Enumeration sample mode (default Monte::ENUM_SAMPLE_MODE::ON_SAMPLE) More...

bool	enumeration_insert_canonical () const
	Insert configurations in their canonical form. More...

bool	enumeration_check_existence () const
	Only insert configurations that are not already enumerated. More...

Index	enumeration_N_halloffame () const
	Returns enumeration halloffame max size (default 100) More...

double	enumeration_tol () const
	Returns enumeration halloffame tolerance (default 1e-8) More...

Protected Types
typedef jsonParserIterator< false >	iterator

typedef jsonParserIterator< true >	const_iterator

Protected Member Functions
bool	_is_setting (std::string level1, std::string level2) const
	Returns true if (*this)[level1].contains(level2) More...

bool	_is_setting (std::string level1, std::string level2, std::string level3) const
	Returns true if (*this)[level1][level2].contains(level3) More...

template<typename T >
T	_get_setting (std::string level1, std::string msg) const
	Returns (*this)[level1].get<T>();. More...

template<typename T >
T	_get_setting (std::string level1, std::string level2, std::string msg) const
	Returns (*this)[level1][level2].get<T>();. More...

template<typename T >
T	_get_setting (std::string level1, std::string level2, std::string level3, std::string msg) const
	Returns (*this)[level1][level2][level3].get<T>();. More...

jsonParser	_json () const

bool	read (std::istream &stream)
	Reads json from the stream. More...

bool	read (const boost::filesystem::path &mypath)
	Reads json from a path. More...

void	print (std::ostream &stream, unsigned int indent=2, unsigned int prec=12) const
	Print json to stream. More...

void	write (const std::string &file_name, unsigned int indent=2, unsigned int prec=12) const
	Write json to file. More...

void	write (const boost::filesystem::path &mypath, unsigned int indent=2, unsigned int prec=12) const
	Write json to file. More...

bool	operator!= (const jsonParser &json) const

bool	almost_equal (const jsonParser &B, double tol) const

bool	is_null () const
	Check if null type. More...

bool	is_bool () const
	Check if bool type. More...

bool	is_int () const
	Check if int type. More...

bool	is_number () const
	Check if number type (not including int) More...

bool	is_string () const
	Check if string. More...

bool	is_obj () const
	Check if object type. More...

bool	is_array () const
	Check if array type. More...

jsonParser &	operator[] (const std::string &name)

const jsonParser &	operator[] (const std::string &name) const

jsonParser &	operator[] (const int &element)
	Return a reference to the sub-jsonParser (JSON value) from index 'element' iff jsonParser is a JSON array. More...

const jsonParser &	operator[] (const int &element) const
	Return a const reference to the sub-jsonParser (JSON value) from index 'element' iff jsonParser is a JSON array. More...

jsonParser &	at (const fs::path &path)

const jsonParser &	at (const fs::path &path) const

size_type	size () const
	Returns array size if this is a JSON array, object size if this is a JSON object, 1 otherwise. More...

iterator	begin ()
	Returns const_iterator to beginning of JSON object or JSON array. More...

const_iterator	begin () const
	Returns iterator to beginning of JSON object or JSON array. More...

iterator	end ()
	Returns iterator to end of JSON object or JSON array. More...

const_iterator	end () const
	Returns const_iterator to end of JSON object or JSON array. More...

const_iterator	cbegin () const
	Returns const_iterator to beginning of JSON object or JSON array. More...

const_iterator	cend () const
	Returns const_iterator to end of JSON object or JSON array. More...

iterator	find (const std::string &name)
	Return iterator to JSON object value with 'name'. More...

const_iterator	find (const std::string &name) const
	Return const_iterator to JSON object value with 'name'. More...

bool	contains (const std::string &name) const
	Return true if JSON object contains 'name'. More...

size_type	erase (const std::string &name)
	Erase key:value pair from an object. More...

template<typename T , typename... Args>
T	get (Args...args) const
	Get data from json, using one of several alternatives. More...

template<typename T , typename... Args>
void	get (T &t, Args...args) const

template<typename T , typename... Args>
bool	get_if (T &t, const std::string &key, Args...args) const

template<typename T , typename... Args>
bool	get_else (T &t, const std::string &key, const T &default_value, Args...args) const

template<typename T >
jsonParser &	push_back (const T &value)
	Puts new valued element at end of array of any type T for which 'jsonParser& to_json( const T &value, jsonParser &json)' is defined. More...

template<typename T >
jsonParser &	put (const T &value)
	Puts data of any type T for which 'jsonParser& to_json( const T &value, jsonParser &json)' is defined (same as 'operator=') More...

jsonParser &	put_obj ()
	Puts new empty JSON object. More...

template<typename Iterator >
jsonParser &	put_obj (Iterator begin, Iterator end)
	Puts new JSON object, from iterators over a range of values of type std::pair<std::string, T> More...

jsonParser &	put_array ()
	Puts new empty JSON array. More...

jsonParser &	put_array (size_type N)
	Puts new JSON array. More...

template<typename T >
jsonParser &	put_array (size_type N, const T &t)
	Puts new JSON array, using the same value. More...

template<typename Iterator >
jsonParser &	put_array (Iterator begin, Iterator end, typename CASM_TMP::enable_if_iterator< Iterator >::type *=nullptr)
	Puts new JSON array, from iterators. More...

jsonParser &	put_null ()
	Puts 'null' JSON value. More...

Static Protected Member Functions
static jsonParser	parse (const std::string &str)
	Construct a jsonParser from a string containing JSON data. More...

static jsonParser	parse (const fs::path &path)
	Construct a jsonParser from a file containing JSON data. More...

static jsonParser	parse (std::istream &stream)
	Construct a jsonParser from a stream containing JSON data. More...

static jsonParser	object ()
	Returns an empty json object. More...

template<typename Iterator >
static jsonParser	object (Iterator begin, Iterator end)
	Puts new JSON object, from iterators over a range of values of type std::pair<std::string, T> More...

static jsonParser	array ()
	Returns an empty json array. More...

static jsonParser	array (size_type N)
	Returns an empty json array. More...

template<typename T >
static jsonParser	array (size_type N, const T &t)
	Puts new JSON array, using the same value. More...

template<typename Iterator >
static jsonParser	array (Iterator begin, Iterator end, typename CASM_TMP::enable_if_iterator< Iterator >::type *=nullptr)
	Puts new JSON array, from iterators. More...

static jsonParser	null ()
	Returns a null JSON value. More...

Private Member Functions
CanonicalConditions	_conditions (std::string name) const

CanonicalConditions	_conditions (const jsonParser &json) const

template<typename jsonParserIteratorType >
std::tuple< bool, double >	_get_precision (jsonParserIteratorType it) const

template<typename jsonParserIteratorType , typename SamplerInsertIterator >
SamplerInsertIterator	_make_all_correlations_samplers (const PrimClex &primclex, jsonParserIteratorType it, SamplerInsertIterator result) const

template<typename jsonParserIteratorType , typename SamplerInsertIterator >
SamplerInsertIterator	_make_non_zero_eci_correlations_samplers (const PrimClex &primclex, jsonParserIteratorType it, SamplerInsertIterator result) const

template<typename jsonParserIteratorType , typename SamplerInsertIterator >
SamplerInsertIterator	_make_query_samplers (const PrimClex &primclex, jsonParserIteratorType it, SamplerInsertIterator result) const

Private Attributes
CompositionConverter	m_comp_converter

Member Typedef Documentation

typedef jsonParserIterator<true> CASM::jsonParser::const_iterator

inherited

Definition at line 84 of file jsonParser.hh.

typedef jsonParserIterator<false> CASM::jsonParser::iterator

inherited

Definition at line 83 of file jsonParser.hh.

typedef Index CASM::MonteSettings::size_type

inherited

Definition at line 57 of file MonteSettings.hh.

Constructor & Destructor Documentation

CASM::Monte::CanonicalSettings::CanonicalSettings ( )

inline

Default constructor.

Definition at line 17 of file CanonicalSettings.hh.

CASM::Monte::CanonicalSettings::CanonicalSettings	(	const PrimClex &	primclex,
		const fs::path &	read_path
	)

Construct EquilibriumMonteSettings by reading a settings JSON file.

Definition at line 29 of file CanonicalSettings.cc.

Member Function Documentation

CanonicalConditions CASM::Monte::CanonicalSettings::_conditions ( std::string name ) const

private

Definition at line 159 of file CanonicalSettings.cc.

CanonicalConditions CASM::Monte::CanonicalSettings::_conditions ( const jsonParser & json ) const

private

Definition at line 176 of file CanonicalSettings.cc.

template<typename jsonParserIteratorType >

std::tuple< bool, double > CASM::Monte::CanonicalSettings::_get_precision ( jsonParserIteratorType it ) const

private

Definition at line 191 of file CanonicalSettings.hh.

template<typename T >

T CASM::MonteSettings::_get_setting	(	std::string	level1,
		std::string	msg
	)		const

protectedinherited

Returns (*this)[level1].get<T>();.

Returns (*this)[level1][level2].get<T>();.

Definition at line 324 of file MonteSettings.hh.

template<typename T >

T CASM::MonteSettings::_get_setting	(	std::string	level1,
		std::string	level2,
		std::string	msg
	)		const

protectedinherited

Returns (*this)[level1][level2].get<T>();.

Definition at line 348 of file MonteSettings.hh.

template<typename T >

T CASM::MonteSettings::_get_setting	(	std::string	level1,
		std::string	level2,
		std::string	level3,
		std::string	msg
	)		const

protectedinherited

Returns (*this)[level1][level2][level3].get<T>();.

Definition at line 381 of file MonteSettings.hh.

bool CASM::MonteSettings::_is_setting	(	std::string	level1,
		std::string	level2
	)		const

protectedinherited

Returns true if (*this)[level1].contains(level2)

Definition at line 386 of file MonteSettings.cc.

bool CASM::MonteSettings::_is_setting	(	std::string	level1,
		std::string	level2,
		std::string	level3
	)		const

protectedinherited

Returns true if (*this)[level1][level2].contains(level3)

Definition at line 400 of file MonteSettings.cc.

jsonParser CASM::MonteSettings::_json ( ) const

inlineprotectedinherited

Definition at line 193 of file MonteSettings.hh.

template<typename jsonParserIteratorType , typename SamplerInsertIterator >

SamplerInsertIterator CASM::Monte::CanonicalSettings::_make_all_correlations_samplers	(	const PrimClex &	primclex,
		jsonParserIteratorType	it,
		SamplerInsertIterator	result
	)		const

private

Definition at line 201 of file CanonicalSettings.hh.

template<typename jsonParserIteratorType , typename SamplerInsertIterator >

SamplerInsertIterator CASM::Monte::CanonicalSettings::_make_non_zero_eci_correlations_samplers	(	const PrimClex &	primclex,
		jsonParserIteratorType	it,
		SamplerInsertIterator	result
	)		const

private

Definition at line 236 of file CanonicalSettings.hh.

template<typename jsonParserIteratorType , typename SamplerInsertIterator >

SamplerInsertIterator CASM::Monte::CanonicalSettings::_make_query_samplers	(	const PrimClex &	primclex,
		jsonParserIteratorType	it,
		SamplerInsertIterator	result
	)		const

private

Definition at line 278 of file CanonicalSettings.hh.

bool CASM::Monte::CanonicalSettings::all_correlations ( ) const

Return true if all correlations should be sampled.

Definition at line 136 of file CanonicalSettings.cc.

bool CASM::jsonParser::almost_equal	(	const jsonParser &	B,
		double	tol
	)		const

inherited

Definition at line 211 of file jsonParser.cc.

static jsonParser CASM::jsonParser::array ( )

inlinestaticinherited

Returns an empty json array.

Definition at line 342 of file jsonParser.hh.

static jsonParser CASM::jsonParser::array ( size_type N )

inlinestaticinherited

Returns an empty json array.

Definition at line 348 of file jsonParser.hh.

template<typename T >

static jsonParser CASM::jsonParser::array	(	size_type	N,
		const T &	t
	)

inlinestaticinherited

Puts new JSON array, using the same value.

Definition at line 355 of file jsonParser.hh.

template<typename Iterator >

static jsonParser CASM::jsonParser::array	(	Iterator	begin,
		Iterator	end,
		typename CASM_TMP::enable_if_iterator< Iterator >::type *	= `nullptr`
	)

inlinestaticinherited

Puts new JSON array, from iterators.

Definition at line 362 of file jsonParser.hh.

jsonParser & CASM::jsonParser::at ( const fs::path & path )

inherited

Return a reference to the sub-jsonParser (JSON value) with specified relative path Will throw if the 'path' doesn't exist.

If 'path' is 'A/B/C', then json.at(path) is equivalent to json[A][B][C]
If any sub-jsonParser is an array, it will attempt to convert the filename to int

Return a reference to the sub-jsonParser (JSON value) with specified relative path Will throw if the 'path' doesn't exist.

If 'path' is 'A/B/C', then json[path] is equivalent to json[A][B][C]
If any sub-jsonParser is an array, it will attempt to convert the filename to int

Definition at line 321 of file jsonParser.cc.

const jsonParser & CASM::jsonParser::at ( const fs::path & path ) const

inherited

Return a reference to the sub-jsonParser (JSON value) with specified relative path Will throw if the 'path' doesn't exist.

If 'path' is 'A/B/C', then json.at(path) is equivalent to json[A][B][C]
If any sub-jsonParser is an array, it will attempt to convert the filename to int

Return a reference to the sub-jsonParser (JSON value) with specified relative path Will throw if the 'path' doesn't exist.

If 'path' is 'A/B/C', then json[path] is equivalent to json[A][B][C]
If any sub-jsonParser is an array, it will attempt to convert the filename to int

Definition at line 330 of file jsonParser.cc.

jsonParser::iterator CASM::jsonParser::begin ( )

inherited

Returns const_iterator to beginning of JSON object or JSON array.

Returns iterator to beginning of JSON object or JSON array.

Definition at line 440 of file jsonParser.cc.

jsonParser::const_iterator CASM::jsonParser::begin ( ) const

inherited

Returns iterator to beginning of JSON object or JSON array.

Returns const_iterator to beginning of JSON object or JSON array.

Definition at line 450 of file jsonParser.cc.

jsonParser::const_iterator CASM::jsonParser::cbegin ( ) const

inherited

Returns const_iterator to beginning of JSON object or JSON array.

Returns const iterator to beginning of const JSON object or JSON array.

Definition at line 455 of file jsonParser.cc.

jsonParser::const_iterator CASM::jsonParser::cend ( ) const

inherited

Returns const_iterator to end of JSON object or JSON array.

Definition at line 480 of file jsonParser.cc.

double CASM::MonteSettings::confidence ( ) const

inherited

Given a settings jsonParser figure out the global tolerance (probably for == operator). Expects tolerance/value.

Requested confidence level. Default 0.95.

Definition at line 135 of file MonteSettings.cc.

bool CASM::jsonParser::contains ( const std::string & name ) const

inherited

Return true if JSON object contains 'name'.

Definition at line 500 of file jsonParser.cc.

std::vector< CanonicalConditions > CASM::Monte::CanonicalSettings::custom_conditions ( ) const

Expects custom_conditions.

Expects incremental_conditions.

Definition at line 64 of file CanonicalSettings.cc.

bool CASM::MonteSettings::debug ( ) const

inherited

Run in debug mode?

Definition at line 49 of file MonteSettings.cc.

bool CASM::MonteSettings::dependent_runs ( ) const

inherited

If dependent runs, start subsequent calculations with the final state of the previous calculation. Default true.

Definition at line 115 of file MonteSettings.cc.

const Monte::DRIVE_MODE CASM::MonteSettings::drive_mode ( ) const

virtualinherited

Given a settings jsonParser figure out the drive mode. Expects drive_mode/incremental,custom.

Definition at line 109 of file MonteSettings.cc.

jsonParser::iterator CASM::jsonParser::end ( )

inherited

Returns iterator to end of JSON object or JSON array.

Definition at line 465 of file jsonParser.cc.

jsonParser::const_iterator CASM::jsonParser::end ( ) const

inherited

Returns const_iterator to end of JSON object or JSON array.

Returns iterator to end of JSON object or JSON array.

Definition at line 475 of file jsonParser.cc.

Monte::ENSEMBLE CASM::MonteSettings::ensemble ( ) const

inherited

Return type of Monte Carlo ensemble.

Definition at line 39 of file MonteSettings.cc.

std::string CASM::MonteSettings::enumeration_check_args ( ) const

inherited

Returns 'casm query'-like enumeration check args.

Returns 'casm query'-like enumeration check.

Expects a string that will convert to true if the current Configuration should be scored for enumeration. For instance, perhaps you only want to enumerate Configurations that are near or below the currently predicted convex hull. Then, use 'lt(clex_hull_dist(ALL),0.005)'. Default always returns true.

Uses boost::lexical_cast<bool> on the output to determine the result.

Definition at line 297 of file MonteSettings.cc.

bool CASM::MonteSettings::enumeration_check_existence ( ) const

inherited

Only insert configurations that are not already enumerated.

Insert configurations in their canonical form (default true)

Definition at line 319 of file MonteSettings.cc.

bool CASM::MonteSettings::enumeration_insert_canonical ( ) const

inherited

Insert configurations in their canonical form.

Insert configurations in their canonical form (default true)

Definition at line 333 of file MonteSettings.cc.

std::string CASM::MonteSettings::enumeration_metric_args ( ) const

inherited

Returns 'casm query'-like enumeration metric args.

Returns 'casm query'-like enumeration metric.

Expects a string containing the Configuration scoring metric. For instance, 'clex_hull_dist(ALL)' (which is the default).

Uses boost::lexical_cast<double> on the output to determine the result.

Definition at line 269 of file MonteSettings.cc.

Index CASM::MonteSettings::enumeration_N_halloffame ( ) const

inherited

Returns enumeration halloffame max size (default 100)

Definition at line 359 of file MonteSettings.cc.

Monte::ENUM_SAMPLE_MODE CASM::MonteSettings::enumeration_sample_mode ( ) const

inherited

Enumeration sample mode (default Monte::ENUM_SAMPLE_MODE::ON_SAMPLE)

Definition at line 311 of file MonteSettings.cc.

double CASM::MonteSettings::enumeration_tol ( ) const

inherited

Returns enumeration halloffame tolerance (default 1e-8)

Definition at line 372 of file MonteSettings.cc.

EquilibriumMonteSettings::size_type CASM::EquilibriumMonteSettings::equilibration_passes_each_run ( ) const

inherited

Number of explicit equilibration passes requsted for each run.

Definition at line 466 of file MonteSettings.cc.

EquilibriumMonteSettings::size_type CASM::EquilibriumMonteSettings::equilibration_passes_first_run ( ) const

inherited

Number of explicit equilibration passes requsted for the first run.

Definition at line 455 of file MonteSettings.cc.

json_spirit::mObject::size_type CASM::jsonParser::erase ( const std::string & name )

inherited

Erase key:value pair from an object.

Erase key:value pair from an object Returns the number of elements erased, which will be 0 or 1

Definition at line 506 of file jsonParser.cc.

CanonicalConditions CASM::Monte::CanonicalSettings::final_conditions ( ) const

Expects final_conditions.

Definition at line 54 of file CanonicalSettings.cc.

jsonParser::iterator CASM::jsonParser::find ( const std::string & name )

inherited

Return iterator to JSON object value with 'name'.

Definition at line 490 of file jsonParser.cc.

jsonParser::const_iterator CASM::jsonParser::find ( const std::string & name ) const

inherited

Return const_iterator to JSON object value with 'name'.

Definition at line 495 of file jsonParser.cc.

ClexDescription CASM::Monte::CanonicalSettings::formation_energy ( const PrimClex & primclex ) const

Get formation energy cluster expansion.

Definition at line 88 of file CanonicalSettings.cc.

CanonicalConditions CASM::Monte::CanonicalSettings::incremental_conditions ( ) const

Expects incremental_conditions.

Definition at line 59 of file CanonicalSettings.cc.

CanonicalConditions CASM::Monte::CanonicalSettings::initial_conditions ( ) const

Expects initial_conditions.

Definition at line 41 of file CanonicalSettings.cc.

bool CASM::jsonParser::is_array ( ) const

inherited

Check if array type.

Definition at line 281 of file jsonParser.cc.

bool CASM::jsonParser::is_bool ( ) const

inherited

Check if bool type.

Definition at line 256 of file jsonParser.cc.

bool CASM::MonteSettings::is_enumeration ( ) const

inherited

Returns true if enumeration is requested. (Default false)

Definition at line 256 of file MonteSettings.cc.

bool CASM::EquilibriumMonteSettings::is_equilibration_passes_each_run ( ) const

inherited

Returns true if explicit equilibration passes for each run have been specified.

Definition at line 461 of file MonteSettings.cc.

bool CASM::EquilibriumMonteSettings::is_equilibration_passes_first_run ( ) const

inherited

Returns true if explicit equilibration passes for the first run have been specified.

Definition at line 450 of file MonteSettings.cc.

bool CASM::jsonParser::is_int ( ) const

inherited

Check if int type.

Definition at line 261 of file jsonParser.cc.

bool CASM::EquilibriumMonteSettings::is_max_pass ( ) const

inherited

Returns true if a maximum number of passes has been specified.

Definition at line 508 of file MonteSettings.cc.

bool CASM::EquilibriumMonteSettings::is_max_sample ( ) const

inherited

Returns true if a maximum number of samples has been specified.

Definition at line 555 of file MonteSettings.cc.

bool CASM::EquilibriumMonteSettings::is_max_step ( ) const

inherited

Returns true if a maximum number of steps has been specified.

Definition at line 531 of file MonteSettings.cc.

bool CASM::EquilibriumMonteSettings::is_min_pass ( ) const

inherited

Returns true if a minimum number of passes has been specified.

Definition at line 519 of file MonteSettings.cc.

bool CASM::EquilibriumMonteSettings::is_min_sample ( ) const

inherited

Returns true if a minimum number of samples has been specified.

Returns true if a minimum number of sample has been specified.

Definition at line 566 of file MonteSettings.cc.

bool CASM::EquilibriumMonteSettings::is_min_step ( ) const

inherited

Returns true if a minimum number of steps has been specified.

Definition at line 542 of file MonteSettings.cc.

bool CASM::MonteSettings::is_motif_configdof ( ) const

inherited

Returns true if path to ConfigDoF file to use as starting motif has been specified.

Definition at line 78 of file MonteSettings.cc.

bool CASM::MonteSettings::is_motif_configname ( ) const

inherited

Returns true if configname of configuration to use as starting motif has been specified.

Definition at line 66 of file MonteSettings.cc.

bool CASM::EquilibriumMonteSettings::is_N_pass ( ) const

inherited

Returns true if the number of passes has been specified.

Definition at line 473 of file MonteSettings.cc.

bool CASM::EquilibriumMonteSettings::is_N_sample ( ) const

inherited

Returns true if the number of samples has been specified.

Definition at line 496 of file MonteSettings.cc.

bool CASM::EquilibriumMonteSettings::is_N_step ( ) const

inherited

Returns true if the number of steps has been specified.

Definition at line 484 of file MonteSettings.cc.

bool CASM::jsonParser::is_null ( ) const

inherited

Check if null type.

Definition at line 251 of file jsonParser.cc.

bool CASM::jsonParser::is_number ( ) const

inherited

Check if number type (not including int)

Definition at line 266 of file jsonParser.cc.

bool CASM::jsonParser::is_obj ( ) const

inherited

Check if object type.

Definition at line 276 of file jsonParser.cc.

bool CASM::jsonParser::is_string ( ) const

inherited

Check if string.

Definition at line 271 of file jsonParser.cc.

EquilibriumMonteSettings::size_type CASM::EquilibriumMonteSettings::max_data_length ( ) const

inherited

Figure out how large data containers should be.

Definition at line 580 of file MonteSettings.cc.

EquilibriumMonteSettings::size_type CASM::EquilibriumMonteSettings::max_pass ( ) const

inherited

Maximum number of passes, required if sample by pass.

Definition at line 513 of file MonteSettings.cc.

EquilibriumMonteSettings::size_type CASM::EquilibriumMonteSettings::max_sample ( ) const

inherited

Maximum number of steps, default std::numeric_limit<size_type>::max()

Maximum number of steps.

Definition at line 560 of file MonteSettings.cc.

EquilibriumMonteSettings::size_type CASM::EquilibriumMonteSettings::max_step ( ) const

inherited

Maximum number of steps, required if sample by step.

Maximum number of steps.

Definition at line 536 of file MonteSettings.cc.

Monte::METHOD CASM::MonteSettings::method ( ) const

inherited

Return type of Monte Carlo method.

Definition at line 44 of file MonteSettings.cc.

EquilibriumMonteSettings::size_type CASM::EquilibriumMonteSettings::min_pass ( ) const

inherited

Minimum number of passes, default 0 if sample by pass.

Minimum number of passes.

Definition at line 524 of file MonteSettings.cc.

EquilibriumMonteSettings::size_type CASM::EquilibriumMonteSettings::min_sample ( ) const

inherited

Minimum number of steps, default 0.

Definition at line 571 of file MonteSettings.cc.

EquilibriumMonteSettings::size_type CASM::EquilibriumMonteSettings::min_step ( ) const

inherited

Minimum number of steps, default 0 if sample by step.

Minimum number of steps.

Definition at line 548 of file MonteSettings.cc.

ConfigDoF CASM::MonteSettings::motif_configdof ( ) const

inherited

ConfigDoF to use as starting motif.

Definition at line 83 of file MonteSettings.cc.

fs::path CASM::MonteSettings::motif_configdof_path ( ) const

inherited

Path to ConfigDoF file to use as starting motif.

Definition at line 91 of file MonteSettings.cc.

std::string CASM::MonteSettings::motif_configname ( ) const

inherited

Configname of configuration to use as starting motif.

Definition at line 71 of file MonteSettings.cc.

EquilibriumMonteSettings::size_type CASM::EquilibriumMonteSettings::N_pass ( ) const

inherited

Returns the number of passes requested.

Definition at line 478 of file MonteSettings.cc.

EquilibriumMonteSettings::size_type CASM::EquilibriumMonteSettings::N_sample ( ) const

inherited

Returns the number of samples requested.

Definition at line 501 of file MonteSettings.cc.

EquilibriumMonteSettings::size_type CASM::EquilibriumMonteSettings::N_step ( ) const

inherited

Returns the number of steps requested.

Definition at line 490 of file MonteSettings.cc.

static jsonParser CASM::jsonParser::null ( )

inlinestaticinherited

Returns a null JSON value.

Definition at line 371 of file jsonParser.hh.

static jsonParser CASM::jsonParser::object ( )

inlinestaticinherited

Returns an empty json object.

Definition at line 329 of file jsonParser.hh.

template<typename Iterator >

static jsonParser CASM::jsonParser::object	(	Iterator	begin,
		Iterator	end
	)

inlinestaticinherited

Puts new JSON object, from iterators over a range of values of type std::pair<std::string, T>

Definition at line 336 of file jsonParser.hh.

bool CASM::jsonParser::operator!= ( const jsonParser & json ) const

inlineinherited

Definition at line 157 of file jsonParser.hh.

jsonParser & CASM::jsonParser::operator[] ( const std::string & name )

inherited

Return a reference to the sub-jsonParser (JSON value) with 'name' if it exists If it does not exist, create it with an empty JSON object and return a reference to it

Return a reference to the sub-jsonParser (JSON value) with 'name' if it exists If it does not exist, create it with value == 'null' and return a reference

Definition at line 290 of file jsonParser.cc.

const jsonParser & CASM::jsonParser::operator[] ( const std::string & name ) const

inherited

Return a reference to the sub-jsonParser (JSON value) with 'name' if it exists. Will throw if the 'name' doesn't exist.

Definition at line 304 of file jsonParser.cc.

jsonParser & CASM::jsonParser::operator[] ( const int & element )

inherited

Return a reference to the sub-jsonParser (JSON value) from index 'element' iff jsonParser is a JSON array.

Definition at line 368 of file jsonParser.cc.

const jsonParser & CASM::jsonParser::operator[] ( const int & element ) const

inherited

Return a const reference to the sub-jsonParser (JSON value) from index 'element' iff jsonParser is a JSON array.

Definition at line 374 of file jsonParser.cc.

const fs::path CASM::MonteSettings::output_directory ( ) const

inherited

Directory where output should go.

Definition at line 127 of file MonteSettings.cc.

static jsonParser CASM::jsonParser::parse ( const std::string & str )

inlinestaticinherited

Construct a jsonParser from a string containing JSON data.

Definition at line 312 of file jsonParser.hh.

static jsonParser CASM::jsonParser::parse ( const fs::path & path )

inlinestaticinherited

Construct a jsonParser from a file containing JSON data.

Definition at line 319 of file jsonParser.hh.

static jsonParser CASM::jsonParser::parse ( std::istream & stream )

inlinestaticinherited

Construct a jsonParser from a stream containing JSON data.

Definition at line 324 of file jsonParser.hh.

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

inherited

Definition at line 31 of file MonteSettings.cc.

void CASM::jsonParser::print	(	std::ostream &	stream,
		unsigned int	indent = `2`,
		unsigned int	prec = `12`
	)		const

inherited

Print json to stream.

Writes json to stream.

Definition at line 185 of file jsonParser.cc.

jsonParser& CASM::jsonParser::put_array ( )

inlineinherited

Puts new empty JSON array.

Definition at line 285 of file jsonParser.hh.

jsonParser& CASM::jsonParser::put_array ( size_type N )

inlineinherited

Puts new JSON array.

Definition at line 290 of file jsonParser.hh.

jsonParser& CASM::jsonParser::put_null ( )

inlineinherited

Puts 'null' JSON value.

Definition at line 305 of file jsonParser.hh.

jsonParser& CASM::jsonParser::put_obj ( )

inlineinherited

Puts new empty JSON object.

Definition at line 276 of file jsonParser.hh.

bool CASM::jsonParser::read ( std::istream & stream )

inherited

Reads json from the stream.

Definition at line 165 of file jsonParser.cc.

bool CASM::jsonParser::read ( const boost::filesystem::path & mypath )

inherited

Reads json from a path.

Definition at line 169 of file jsonParser.cc.

fs::path CASM::MonteSettings::root ( ) const

inherited

Definition at line 27 of file MonteSettings.cc.

bool CASM::EquilibriumMonteSettings::sample_by_pass ( ) const

inherited

Sample by pass?

Definition at line 426 of file MonteSettings.cc.

bool CASM::EquilibriumMonteSettings::sample_by_step ( ) const

inherited

Sample by step?

Definition at line 431 of file MonteSettings.cc.

EquilibriumMonteSettings::size_type CASM::EquilibriumMonteSettings::sample_period ( ) const

inherited

Figure out how often to take samples.

Definition at line 436 of file MonteSettings.cc.

template<typename SamplerInsertIterator >

SamplerInsertIterator CASM::Monte::CanonicalSettings::samplers	(	const PrimClex &	primclex,
		SamplerInsertIterator	result
	)		const

Construct MonteSamplers as specified in the MonteSettings.

The requested MonteSamplers are inserted in 'result' as std::pair<std::string, notstd::cloneable_ptr<MonteSampler> >

Definition at line 82 of file CanonicalSettings.hh.

void CASM::MonteSettings::set_debug ( bool _debug )

inherited

Set debug mode.

Definition at line 58 of file MonteSettings.cc.

Eigen::Matrix3i CASM::MonteSettings::simulation_cell_matrix ( ) const

inherited

Supercell matrix defining the simulation cell.

Definition at line 98 of file MonteSettings.cc.

jsonParser::size_type CASM::jsonParser::size ( ) const

inherited

Returns array size if *this is a JSON array, object size if *this is a JSON object, 1 otherwise.

Definition at line 430 of file jsonParser.cc.

void CASM::jsonParser::write	(	const std::string &	file_name,
		unsigned int	indent = `2`,
		unsigned int	prec = `12`
	)		const

inherited

Write json to file.

Definition at line 191 of file jsonParser.cc.

void CASM::jsonParser::write	(	const boost::filesystem::path &	mypath,
		unsigned int	indent = `2`,
		unsigned int	prec = `12`
	)		const

inherited

Write json to file.

Definition at line 199 of file jsonParser.cc.

bool CASM::MonteSettings::write_csv ( ) const

inherited

Write csv versions of files? (csv is the default format if no 'output_format' given)

Definition at line 185 of file MonteSettings.cc.

bool CASM::MonteSettings::write_json ( ) const

inherited

Write json versions of files?

Definition at line 219 of file MonteSettings.cc.

bool CASM::MonteSettings::write_observations ( ) const

inherited

Writes all observations.

Definition at line 172 of file MonteSettings.cc.

bool CASM::MonteSettings::write_POSCAR_snapshots ( ) const

inherited

Returns true if POSCARs of snapshots are requsted. Requires write_trajectory.

Definition at line 159 of file MonteSettings.cc.

bool CASM::MonteSettings::write_trajectory ( ) const

inherited

Returns true if snapshots are requested.

Definition at line 146 of file MonteSettings.cc.

Member Data Documentation

CompositionConverter CASM::Monte::CanonicalSettings::m_comp_converter

private

Definition at line 56 of file CanonicalSettings.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/canonical/CanonicalSettings.hh
/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/src/casm/monte_carlo/canonical/CanonicalSettings.cc

Detailed Description

Public Types

Public Member Functions

Protected Types

Protected Member Functions

Static Protected Member Functions

Private Member Functions

Private Attributes

Member Typedef Documentation

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation