bin management: main data structure used by Wang_landau algorithm More...

#include <WL_data_structure_internal.hpp>

Classes
class	Initial_Parameters

Public Types
typedef T_DS_conformation< Conformation >	DS_conformation

using	DS_snapshot = DS_snapshot_< Bin_properties >

typedef std::unique_ptr< DS_snapshot >	Snapshot_ptr

Public Member Functions
	T_WL_Data_Structure_Internal ()

	T_WL_Data_Structure_Internal (Initial_Parameters parameters)

virtual Snapshot_ptr	update_increment ()
	update_increment is called after new points have been generated and accepted(or not) in the WL algo. it updates the increment by which the (log) density is increased when a new point is generated in a given bin. More...

virtual void	reset_increment ()

void	update_densities (const Bin_index &index)
	update_densities updates the density vector when a new point is sampled by the WL algorithm. More...

virtual void	display_state ()

std::pair< bool, Snapshot_ptr >	energy_out_of_range (const DS_conformation &conf)
	energy_out_of_range is called when a point is sampled in a not already existing bin. It should handle the creation of a new bin if supported. This should be modified to initialize Custom_per_bin_stats at propers values if needed. More...

void	update_histogram (const DS_conformation &newpt, const DS_conformation &oldpt, const bool &accepted, const bool &boundary_check)
	update_histogram is called when a new point is sampled. It should be used to store some statistics on how the algorithm is working, which might be later used in update_parameters() More...

double &	get_density (const Bin_index &index)
	get_density returns the density of a point More...

Bin_index	get_bin_index_from_energy (const double &e)
	get_bin_index_from_energy finds the bin containing the energy e More...

Bin_index	get_bin_index_from_energy (const double &e, const double &e1, const Bin_index &i1)
	get_bin_index_from_energy should uses that the point previously sampled should be in a bin close to the new newly sampled point More...

bool	is_energy_in_range (const DS_conformation &conf)
	is_energy_in_range checks if a Bin_index is valid. More...

bool	is_bin_index_valid (Bin_index index)

unsigned int	get_number_of_bins ()

virtual Snapshot_ptr	create_snapshot ()

virtual void	restore_state (const DS_snapshot *snap)

Initial_Parameters	get_params () const

Public Attributes
std::vector< Bin_energy_range >	bin_ranges

std::vector< Bin_properties >	bin_properties

double	increment

int	gamma_index

uint64_t	num_steps

bool	exp_regime

std::vector< std::pair< uint64_t, uint64_t > >	climbs

std::vector< std::pair< uint64_t, uint64_t > >	descents

bool	is_climbing = false

bool	is_descending = false

Protected Member Functions
double	gamma (unsigned int n)

void	reset_gamma ()

void	update_density (double &density)

double	get_gamma ()

double	get_gamma_index ()

virtual void	reset_histogram ()

virtual std::list< Bin_energy_range >	get_new_bins_ranges (const double &energy)

Bin_index	add_bin (Bin_energy_range bin)
	add_bin is a helper function which add a bin to the bin vector/ properties vector More...

virtual bool	flat_hist () const

Protected Attributes
Initial_Parameters	mParams

double	averageInterbinSize

uint64_t	h_tot

Detailed Description

template<class Conformation, class Bin_properties = Bin_properties_Internal, template< class >class DS_snapshot_ = T_DS_snapshot_default>
class SBL::GT::T_WL_Data_Structure_Internal< Conformation, Bin_properties, DS_snapshot_ >

bin management: main data structure used by Wang_landau algorithm

manages bins (creation, index of bin for point, etc)
handles the flat histogram or 1/t policy
performs the DoS update for a new point
records all relevant stats

Member Typedef Documentation

◆ DS_conformation

typedef T_DS_conformation<Conformation> DS_conformation

◆ DS_snapshot

using DS_snapshot = DS_snapshot_<Bin_properties>

◆ Snapshot_ptr

typedef std::unique_ptr<DS_snapshot> Snapshot_ptr

Constructor & Destructor Documentation

◆ T_WL_Data_Structure_Internal() [1/2]

T_WL_Data_Structure_Internal ( )

inline

◆ T_WL_Data_Structure_Internal() [2/2]

T_WL_Data_Structure_Internal ( Initial_Parameters parameters )

inline

Member Function Documentation

◆ add_bin()

Bin_index add_bin ( Bin_energy_range bin )

inlineprotected

add_bin is a helper function which add a bin to the bin vector/ properties vector

Parameters

bin

Returns

◆ create_snapshot()

virtual Snapshot_ptr create_snapshot ( )

inlinevirtual

Reimplemented in T_WL_Data_Structure_MS< Conformation, Move_Set_Controller, Bin_properties_, DS_Snapshot_ >.

◆ display_state()

virtual void display_state ( )

inlinevirtual

◆ energy_out_of_range()

std::pair<bool,Snapshot_ptr> energy_out_of_range ( const DS_conformation & conf )

inline

energy_out_of_range is called when a point is sampled in a not already existing bin. It should handle the creation of a new bin if supported. This should be modified to initialize Custom_per_bin_stats at propers values if needed.

Parameters

conf

Returns: false is returned if this case is not supported. WL algorithm should then quit gracefully.

◆ flat_hist()

virtual bool flat_hist ( ) const

inlineprotectedvirtual

◆ gamma()

double gamma ( unsigned int n )

inlineprotected

◆ get_bin_index_from_energy() [1/2]

Bin_index get_bin_index_from_energy ( const double & e )

inline

get_bin_index_from_energy finds the bin containing the energy e

Parameters

e

Returns: return a Bin_index describing the bin contatining energy e. If no bin contains e, an invalid bin is returned (here -1)

◆ get_bin_index_from_energy() [2/2]

Bin_index get_bin_index_from_energy	(	const double &	e,
		const double &	e1,
		const Bin_index &	i1
	)

inline

get_bin_index_from_energy should uses that the point previously sampled should be in a bin close to the new newly sampled point

Parameters

e	new energy
e1	previous energy
i1	previous bin

Returns

◆ get_density()

double& get_density ( const Bin_index & index )

inline

get_density returns the density of a point

Parameters

index

Returns

◆ get_gamma()

double get_gamma ( )

inlineprotected

◆ get_gamma_index()

double get_gamma_index ( )

inlineprotected

◆ get_new_bins_ranges()

virtual std::list<Bin_energy_range> get_new_bins_ranges ( const double & energy )

inlineprotectedvirtual

◆ get_number_of_bins()

unsigned int get_number_of_bins ( )

inline

◆ get_params()

Initial_Parameters get_params ( ) const

inline

◆ is_bin_index_valid()

bool is_bin_index_valid ( Bin_index index )

inline

◆ is_energy_in_range()

bool is_energy_in_range ( const DS_conformation & conf )

inline

is_energy_in_range checks if a Bin_index is valid.

Parameters

conf

Returns

◆ reset_gamma()

void reset_gamma ( )

inlineprotected

◆ reset_histogram()

virtual void reset_histogram ( )

inlineprotectedvirtual

◆ reset_increment()

virtual void reset_increment ( )

inlinevirtual

◆ restore_state()

virtual void restore_state ( const DS_snapshot * snap )

inlinevirtual

◆ update_densities()

void update_densities ( const Bin_index & index )

inline

update_densities updates the density vector when a new point is sampled by the WL algorithm.

Parameters

index

◆ update_density()

void update_density ( double & density )

inlineprotected

◆ update_histogram()

void update_histogram	(	const DS_conformation &	newpt,
		const DS_conformation &	oldpt,
		const bool &	accepted,
		const bool &	boundary_check
	)

inline

update_histogram is called when a new point is sampled. It should be used to store some statistics on how the algorithm is working, which might be later used in update_parameters()

Parameters

oldpt	previous point in the algorithm
newpt	point sampled by the Point_generator
accepted	is the new point accepted after the metropolis test
boundary_check	is the result of the boundary check

◆ update_increment()

virtual Snapshot_ptr update_increment ( )

inlinevirtual

update_increment is called after new points have been generated and accepted(or not) in the WL algo. it updates the increment by which the (log) density is increased when a new point is generated in a given bin.

Member Data Documentation

◆ averageInterbinSize

double averageInterbinSize

protected

◆ bin_properties

std::vector<Bin_properties> bin_properties

◆ bin_ranges

std::vector<Bin_energy_range> bin_ranges

◆ climbs

std::vector<std::pair<uint64_t,uint64_t> > climbs

◆ descents

std::vector<std::pair<uint64_t,uint64_t> > descents

◆ exp_regime

bool exp_regime

◆ gamma_index

int gamma_index

◆ h_tot

uint64_t h_tot

protected

◆ increment

double increment

◆ is_climbing

bool is_climbing = false

◆ is_descending

bool is_descending = false

◆ mParams

Initial_Parameters mParams

protected

◆ num_steps

uint64_t num_steps

Classes

Public Types

Public Member Functions

Public Attributes

Protected Member Functions

Protected Attributes

Detailed Description

template<class Conformation, class Bin_properties = Bin_properties_Internal, template< class >class DS_snapshot_ = T_DS_snapshot_default> class SBL::GT::T_WL_Data_Structure_Internal< Conformation, Bin_properties, DS_snapshot_ >

Member Typedef Documentation

◆ DS_conformation

◆ DS_snapshot

◆ Snapshot_ptr

Constructor & Destructor Documentation

◆ T_WL_Data_Structure_Internal() [1/2]

◆ T_WL_Data_Structure_Internal() [2/2]

Member Function Documentation

◆ add_bin()

◆ create_snapshot()

◆ display_state()

◆ energy_out_of_range()

◆ flat_hist()

◆ gamma()

◆ get_bin_index_from_energy() [1/2]

◆ get_bin_index_from_energy() [2/2]

◆ get_density()

◆ get_gamma()

◆ get_gamma_index()

◆ get_new_bins_ranges()

◆ get_number_of_bins()

◆ get_params()

◆ is_bin_index_valid()

◆ is_energy_in_range()

◆ reset_gamma()

◆ reset_histogram()

◆ reset_increment()

◆ restore_state()

◆ update_densities()

◆ update_density()

◆ update_histogram()

◆ update_increment()

Member Data Documentation

◆ averageInterbinSize

◆ bin_properties

◆ bin_ranges

◆ climbs

◆ descents

◆ exp_regime

◆ gamma_index

◆ h_tot

◆ increment

◆ is_climbing

◆ is_descending

◆ mParams

◆ num_steps

template<class Conformation, class Bin_properties = Bin_properties_Internal, template< class >class DS_snapshot_ = T_DS_snapshot_default>
class SBL::GT::T_WL_Data_Structure_Internal< Conformation, Bin_properties, DS_snapshot_ >