T_Wang_Landau< Physical_System, Move_Set_Traits, WL_DS_, NumCores > Class Template Reference

This is the main class that runs a Wang-Landau simulation. More...

#include <Wang_Landau.hpp>

Classes
class	Parameters
struct	Roll_Back_Restoration_Point
	Informotion used to roll back, including the states for random number generators. More...
struct	Snapshot
class	WL_DS_Interface
	Class used by the move set controllers (one for each move set), to access information stored in the DS Nb: for WL, there is a single move set, the combined one. More...

Public Types
using	WL_DS = WL_DS_
typedef Move_Set_Traits::template Move_Set< typename Physical_System::Conformation >	Move_Set
typedef Move_Set::Move_Stats	Move_Stats
typedef Move_Set_Traits::template Controller< typename Physical_System::Conformation >	Move_Set_Controller
typedef WL_DS::DS_conformation	DS_Conformation
typedef WL_DS::Initial_Parameters	WL_DS_Parameters
typedef std::array< typename Physical_System::Initial_Parameters, NumCores >	Physical_systems_parameters
typedef std::array< typename Move_Set_Controller::Parameters, NumCores >	MS_controllers_parameters
typedef std::array< typename Move_Set::Parameters, NumCores >	Move_Set_Parameters

Public Member Functions
	T_Wang_Landau (Parameters parameters, WL_DS_Parameters ds_params, Physical_systems_parameters physical_sys_params, MS_controllers_parameters ms_controller_params, Move_Set_Parameters ms_params)
virtual	~T_Wang_Landau ()
void	run_WL (uint64_t maxSteps)
const WL_DS &	get_data_structure () const
	get_data_structure More...
const std::shared_ptr< Parameters >	get_parameters () const
const std::vector< Snapshot > &	get_snapshots () const

Protected Member Functions
double	ratio_density (typename Physical_System::Conformation *A, typename Physical_System::Conformation *B)
virtual bool	update_adaptivity_parameters ()
virtual void	save_snapshot (typename WL_DS::Snapshot_ptr &&snapshot)
bool	metropolis_hastings (const Bin_index &i1, const Bin_index &i2, const double &selection_correction, const unsigned int &chain_id)
virtual std::tuple< double, bool, bool, Move_Stats >	sample_next_point (int core_number, bool slow_boundary_check)
bool	sample_next_points (bool slow_boundary_check)
bool	are_current_conformations_within_space_region ()
void	conformation_out_of_space_region ()
virtual void	create_restoration_pt ()
virtual void	restore_from_restoration_pt ()

Protected Attributes
std::array< DS_Conformation, NumCores >	current_ds_conformations
std::array< DS_Conformation, NumCores >	next_ds_conformations
std::array< typename Physical_System::Conformation, NumCores >	conformationA
std::array< typename Physical_System::Conformation, NumCores >	conformationB
Roll_Back_Restoration_Point	restoration_pt
uint64_t	num_steps
std::array< std::mt19937, NumCores >	metropolis_rng
std::array< std::uniform_real_distribution< double >, NumCores >	unif_distribution
std::array< Physical_System *, NumCores >	physical_systems
std::array< Move_Set, NumCores >	move_sets
std::array< Move_Set_Controller, NumCores >	move_set_controllers
std::shared_ptr< Parameters >	mParams
double	next_save_point
WL_DS	WL_ds
std::vector< Snapshot >	snapshot_vector

Detailed Description

template<class Physical_System, class Move_Set_Traits, class WL_DS_ = T_WL_Data_Structure_MS<typename Physical_System::Conformation, typename Move_Set_Traits::template Controller<typename Physical_System::Conformation>>, int NumCores = 1>
class SBL::GT::T_Wang_Landau< Physical_System, Move_Set_Traits, WL_DS_, NumCores >

This is the main class that runs a Wang-Landau simulation.

Requires a Physical System and Move set Traits template parameter–but a default WL Data Structure is provided.

Template Parameters

Physical_System.
Move_set_Traits.
WL_DS.

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Class Documentation

SBL::GT::T_Wang_Landau::Parameters

class SBL::GT::T_Wang_Landau::Parameters

template<class Physical_System, class Move_Set_Traits, class WL_DS_ = T_WL_Data_Structure_MS<typename Physical_System::Conformation, typename Move_Set_Traits::template Controller<typename Physical_System::Conformation>>, int NumCores = 1>
class SBL::GT::T_Wang_Landau< Physical_System, Move_Set_Traits, WL_DS_, NumCores >::Parameters

Class Members
int	debug_display_rate
int	roll_back_check_frequency
int	save_frequency
double	save_rate
DoS_save_frequency_type	save_type

SBL::GT::T_Wang_Landau::Roll_Back_Restoration_Point

struct SBL::GT::T_Wang_Landau::Roll_Back_Restoration_Point

template<class Physical_System, class Move_Set_Traits, class WL_DS_ = T_WL_Data_Structure_MS<typename Physical_System::Conformation, typename Move_Set_Traits::template Controller<typename Physical_System::Conformation>>, int NumCores = 1>
struct SBL::GT::T_Wang_Landau< Physical_System, Move_Set_Traits, WL_DS_, NumCores >::Roll_Back_Restoration_Point

Informotion used to roll back, including the states for random number generators.

Class Members
array< typename Conformation, NumCores >	conformationA
array< typename Conformation, NumCores >	conformationB
array< DS_Conformation, NumCores >	current_ds_conformations
Snapshot_ptr	DS_snapshot
array< mt19937, NumCores >	metropolis_rng
array< Move_Set_Controller, NumCores >	move_set_controllers
array< Move_Set, NumCores >	move_sets
array< DS_Conformation, NumCores >	next_ds_conformations
double	next_save_point
uint64_t	num_steps
array< uniform_real_distribution< double >, NumCores >	unif_distribution

SBL::GT::T_Wang_Landau::Snapshot

struct SBL::GT::T_Wang_Landau::Snapshot

template<class Physical_System, class Move_Set_Traits, class WL_DS_ = T_WL_Data_Structure_MS<typename Physical_System::Conformation, typename Move_Set_Traits::template Controller<typename Physical_System::Conformation>>, int NumCores = 1>
struct SBL::GT::T_Wang_Landau< Physical_System, Move_Set_Traits, WL_DS_, NumCores >::Snapshot

Class Members
DS_snapshot	ds_snapshot

Member Typedef Documentation

DS_Conformation

typedef WL_DS::DS_conformation DS_Conformation

Move_Set

typedef Move_Set_Traits::template Move_Set<typename Physical_System::Conformation> Move_Set

Move_Set_Controller

typedef Move_Set_Traits::template Controller<typename Physical_System::Conformation> Move_Set_Controller

Move_Set_Parameters

typedef std::array<typename Move_Set::Parameters,NumCores> Move_Set_Parameters

Move_Stats

typedef Move_Set::Move_Stats Move_Stats

MS_controllers_parameters

typedef std::array<typename Move_Set_Controller::Parameters,NumCores> MS_controllers_parameters

Physical_systems_parameters

typedef std::array<typename Physical_System::Initial_Parameters,NumCores> Physical_systems_parameters

WL_DS

using WL_DS = WL_DS_

WL_DS_Parameters

typedef WL_DS::Initial_Parameters WL_DS_Parameters

Constructor & Destructor Documentation

T_Wang_Landau()

T_Wang_Landau	(	Parameters	parameters,
		WL_DS_Parameters	ds_params,
		Physical_systems_parameters	physical_sys_params,
		MS_controllers_parameters	ms_controller_params,
		Move_Set_Parameters	ms_params
	)

~T_Wang_Landau()

~T_Wang_Landau

virtual

Member Function Documentation

are_current_conformations_within_space_region()

bool are_current_conformations_within_space_region

protected

conformation_out_of_space_region()

void conformation_out_of_space_region

protected

create_restoration_pt()

void create_restoration_pt

protectedvirtual

get_data_structure()

const WL_DS& get_data_structure ( ) const

inline

get_data_structure

Returns

the data structure where all the info should be saved. WARNING: does not return a copy!

get_parameters()

const std::shared_ptr<Parameters> get_parameters ( ) const

inline

get_snapshots()

const std::vector<Snapshot>& get_snapshots ( ) const

inline

metropolis_hastings()

bool metropolis_hastings ( const Bin_index &  i1, const Bin_index &  i2, const double &  selection_correction, const unsigned int &  chain_id  )

protected

ratio_density()

double ratio_density ( typename Physical_System::Conformation *  A, typename Physical_System::Conformation *  B  )

inlineprotected

restore_from_restoration_pt()

void restore_from_restoration_pt

protectedvirtual

run_WL()

void run_WL

(

uint64_t

maxSteps

)

Run the Wang landau algorithm. Note: if one wants to launch the algorithm twice with the same parameters, this class should be instanciated twice, and one should not call twice this function on the same instance.

Parameters

[in]

maxSteps

number of steps of the algorithm

sample_next_point()

std::tuple< double, bool, bool, typename T_Wang_Landau< Physical_System, Move_Set_Traits, WL_DS, NumCores >::Move_Stats > sample_next_point ( int  core_number, bool  slow_boundary_check  )

protectedvirtual

sample_next_points()

bool sample_next_points ( bool  slow_boundary_check )

protected

save_snapshot()

virtual void save_snapshot ( typename WL_DS::Snapshot_ptr &&  snapshot )

inlineprotectedvirtual

update_adaptivity_parameters()

bool update_adaptivity_parameters

protectedvirtual

Member Data Documentation

conformationA

std::array<typename Physical_System::Conformation,NumCores> conformationA

protected

conformationB

std::array<typename Physical_System::Conformation,NumCores> conformationB

protected

current_ds_conformations

std::array<DS_Conformation, NumCores> current_ds_conformations

protected

metropolis_rng

std::array<std::mt19937,NumCores> metropolis_rng

protected

move_set_controllers

std::array<Move_Set_Controller, NumCores> move_set_controllers

protected

move_sets

std::array<Move_Set, NumCores> move_sets

protected

mParams

std::shared_ptr<Parameters> mParams

protected

next_ds_conformations

std::array<DS_Conformation, NumCores> next_ds_conformations

protected

next_save_point

double next_save_point

protected

num_steps

uint64_t num_steps

protected

physical_systems

std::array<Physical_System*, NumCores> physical_systems

protected

restoration_pt

Roll_Back_Restoration_Point restoration_pt

protected

snapshot_vector

std::vector<Snapshot> snapshot_vector

protected

unif_distribution

std::array<std::uniform_real_distribution<double>,NumCores> unif_distribution

protected

WL_ds

WL_DS WL_ds

protected