This class specializes its internal counterpart to record additional info used by move sets. More...

#include <WL_data_structure.hpp>

Classes
class	DS_Interface

class	Initial_Parameters

Public Types
typedef T_WL_Data_Structure_MS< Conformation, Move_Set_Controller, Bin_properties_, DS_Snapshot_ >	Self

typedef T_WL_Data_Structure_Internal< Conformation, Bin_properties_< typename Move_Set_Controller::Move_Set_Controller_Data >, DS_Snapshot_ >	Base

using	Bin_Properties = Bin_properties_< typename Move_Set_Controller::Move_Set_Controller_Data >

typedef Base::DS_conformation	DS_conformation

using	DS_Snapshot = typename Base::DS_snapshot

typedef Base::Snapshot_ptr	Snapshot_ptr

using	DS_snapshot = T_DS_snapshot_default< T_Bin_properties< Move_Set_Controller::Move_Set_Controller_Data > >

Public Member Functions
	T_WL_Data_Structure_MS ()

	T_WL_Data_Structure_MS (Initial_Parameters parameters)

virtual Snapshot_ptr	create_snapshot ()

void	update_histogram (const DS_conformation &newpt, const DS_conformation &oldpt, const bool &accepted, const bool &boundary_check, auto &move_stats, Move_Set_Controller &controller)

void	split_bin (const Bin_index &bin)

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 void	restore_state (const DS_snapshot *snap)

Initial_Parameters	get_params () const

Public Attributes
std::vector< decltype(get_conf_data_type())>	pos_list

Initial_Parameters	mParams_adaptive

std::vector< Bin_energy_range >	bin_ranges

std::vector< T_Bin_properties< Move_Set_Controller::Move_Set_Controller_Data > >	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

bool	is_descending

Protected Member Functions
virtual void	reset_histogram (Move_Set_Controller &controller)

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 Move_Set_Controller, template< class > class Bin_properties_ = T_Bin_properties, template< class > class DS_Snapshot_ = T_DS_snapshot_default>
class SBL::GT::T_WL_Data_Structure_MS< Conformation, Move_Set_Controller, Bin_properties_, DS_Snapshot_ >

This class specializes its internal counterpart to record additional info used by move sets.

Class Documentation

◆ SBL::GT::T_WL_Data_Structure_MS::Initial_Parameters

class SBL::GT::T_WL_Data_Structure_MS::Initial_Parameters

template<class Conformation, class Move_Set_Controller, template< class > class Bin_properties_ = T_Bin_properties, template< class > class DS_Snapshot_ = T_DS_snapshot_default>
class SBL::GT::T_WL_Data_Structure_MS< Conformation, Move_Set_Controller, Bin_properties_, DS_Snapshot_ >::Initial_Parameters

Class Members
typedef Flat_Histogram_Policy	Flat_Histogram_Policy
typedef One_Over_t_Policy	One_Over_t_Policy

Class Members
Initial_Parameters	base_ds_params
bool	integrate_function
function< double(const DS_conformation &x)>	integration_function
int	position_save_frequency

Member Typedef Documentation

◆ Base

typedef T_WL_Data_Structure_Internal<Conformation,Bin_properties_<typename Move_Set_Controller::Move_Set_Controller_Data>,DS_Snapshot_> Base

◆ Bin_Properties

using Bin_Properties = Bin_properties_<typename Move_Set_Controller::Move_Set_Controller_Data>

◆ DS_conformation

typedef Base::DS_conformation DS_conformation

◆ DS_Snapshot

using DS_Snapshot = typename Base::DS_snapshot

◆ DS_snapshot

using DS_snapshot = T_DS_snapshot_default <T_Bin_properties< Move_Set_Controller::Move_Set_Controller_Data > >

inherited

◆ Self

typedef T_WL_Data_Structure_MS<Conformation,Move_Set_Controller,Bin_properties_,DS_Snapshot_> Self

◆ Snapshot_ptr

typedef Base::Snapshot_ptr Snapshot_ptr

Constructor & Destructor Documentation

◆ T_WL_Data_Structure_MS() [1/2]

T_WL_Data_Structure_MS ( )

inline

◆ T_WL_Data_Structure_MS() [2/2]

T_WL_Data_Structure_MS ( Initial_Parameters parameters )

inline

Member Function Documentation

◆ add_bin()

Bin_index add_bin ( Bin_energy_range bin )

inlineprotectedinherited

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 from T_WL_Data_Structure_Internal< Conformation, T_Bin_properties< Move_Set_Controller::Move_Set_Controller_Data >, T_DS_snapshot_default >.

◆ display_state()

virtual void display_state ( )

inlinevirtualinherited

◆ energy_out_of_range()

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

inlineinherited

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

inlineprotectedvirtualinherited

◆ gamma()

double gamma ( unsigned int n )

inlineprotectedinherited

◆ get_bin_index_from_energy() [1/2]

Bin_index get_bin_index_from_energy ( const double & e )

inlineinherited

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
	)

inlineinherited

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 )

inlineinherited

get_density returns the density of a point

Parameters

index

Returns

◆ get_gamma()

double get_gamma ( )

inlineprotectedinherited

◆ get_gamma_index()

double get_gamma_index ( )

inlineprotectedinherited

◆ get_new_bins_ranges()

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

inlineprotectedvirtualinherited

◆ get_number_of_bins()

unsigned int get_number_of_bins ( )

inlineinherited

◆ get_params()

Initial_Parameters get_params ( ) const

inlineinherited

◆ is_bin_index_valid()

bool is_bin_index_valid ( Bin_index index )

inlineinherited

◆ is_energy_in_range()

bool is_energy_in_range ( const DS_conformation & conf )

inlineinherited

is_energy_in_range checks if a Bin_index is valid.

Parameters

conf

Returns

◆ reset_gamma()

void reset_gamma ( )

inlineprotectedinherited

◆ reset_histogram() [1/2]

virtual void reset_histogram ( )

inlineprotectedvirtualinherited

◆ reset_histogram() [2/2]

virtual void reset_histogram ( Move_Set_Controller & controller )

inlineprotectedvirtual

◆ reset_increment()

virtual void reset_increment ( )

inlinevirtualinherited

◆ restore_state()

virtual void restore_state ( const DS_snapshot * snap )

inlinevirtualinherited

◆ split_bin()

void split_bin ( const Bin_index & bin )

inline

◆ update_densities()

void update_densities ( const Bin_index & index )

inlineinherited

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 )

inlineprotectedinherited

◆ update_histogram() [1/2]

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

inlineinherited

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_histogram() [2/2]

void update_histogram	(	const DS_conformation &	newpt,
		const DS_conformation &	oldpt,
		const bool &	accepted,
		const bool &	boundary_check,
		auto &	move_stats,
		Move_Set_Controller &	controller
	)

inline

◆ update_increment()

virtual Snapshot_ptr update_increment ( )

inlinevirtualinherited

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

protectedinherited

◆ bin_properties

std::vector<T_Bin_properties< Move_Set_Controller::Move_Set_Controller_Data > > bin_properties

inherited

◆ bin_ranges

std::vector<Bin_energy_range> bin_ranges

inherited

◆ climbs

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

inherited

◆ descents

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

inherited

◆ exp_regime

bool exp_regime

inherited

◆ gamma_index

int gamma_index

inherited

◆ h_tot

uint64_t h_tot

protectedinherited

◆ increment

double increment

inherited

◆ is_climbing

bool is_climbing

inherited

◆ is_descending

bool is_descending

inherited

◆ mParams

Initial_Parameters mParams

protectedinherited

◆ mParams_adaptive

Initial_Parameters mParams_adaptive

◆ num_steps

uint64_t num_steps

inherited

◆ pos_list

std::vector<decltype(get_conf_data_type())> pos_list

Classes

Public Types

Public Member Functions

Public Attributes

Protected Member Functions

Protected Attributes

Detailed Description

template<class Conformation, class Move_Set_Controller, template< class > class Bin_properties_ = T_Bin_properties, template< class > class DS_Snapshot_ = T_DS_snapshot_default> class SBL::GT::T_WL_Data_Structure_MS< Conformation, Move_Set_Controller, Bin_properties_, DS_Snapshot_ >

Class Documentation

◆ SBL::GT::T_WL_Data_Structure_MS::Initial_Parameters

Member Typedef Documentation

◆ Base

◆ Bin_Properties

◆ DS_conformation

◆ DS_Snapshot

◆ DS_snapshot

◆ Self

◆ Snapshot_ptr

Constructor & Destructor Documentation

◆ T_WL_Data_Structure_MS() [1/2]

◆ T_WL_Data_Structure_MS() [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() [1/2]

◆ reset_histogram() [2/2]

◆ reset_increment()

◆ restore_state()

◆ split_bin()

◆ update_densities()

◆ update_density()

◆ update_histogram() [1/2]

◆ update_histogram() [2/2]

◆ update_increment()

Member Data Documentation

◆ averageInterbinSize

◆ bin_properties

◆ bin_ranges

◆ climbs

◆ descents

◆ exp_regime

◆ gamma_index

◆ h_tot

◆ increment

◆ is_climbing

◆ is_descending

◆ mParams

◆ mParams_adaptive

◆ num_steps

◆ pos_list

template<class Conformation, class Move_Set_Controller, template< class > class Bin_properties_ = T_Bin_properties, template< class > class DS_Snapshot_ = T_DS_snapshot_default>
class SBL::GT::T_WL_Data_Structure_MS< Conformation, Move_Set_Controller, Bin_properties_, DS_Snapshot_ >