Structural Bioinformatics Library
Template C++ / Python API for developping structural bioinformatics applications.
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

struct  Roll_Back_Restoration_Point
 Informotion used to roll back, including the states for random number generators. More...
 
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 Member Functions

void run_WL (uint64_t maxSteps)
 
const WL_DS & get_data_structure () const
 get_data_structure More...
 

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.

Class Documentation

◆ 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.

Member Function Documentation

◆ 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!

◆ 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]maxStepsnumber of steps of the algorithm