T_Darting_Move_Set< Conformation > Class Template Reference

Darting Move set. Physical conformation needs a function get_grad, compute_energy and get_energy and a member data. More...

#include <Darting_move_set.hpp>

Classes
struct	Parameters

Public Types
typedef std::vector< double >	Data_Type
typedef double	Float_Type
typedef Darting_Move_Params	Move_Params
using	Move_Stats = Darting_Move_Stats

Public Member Functions
	T_Darting_Move_Set ()=default
	T_Darting_Move_Set (auto *physical_system, Parameters params)
void	update_pos (Conformation *const C, double lambda, int min)
double	line_search (int min, double T_E, Conformation *const C, auto *physical_system)
void	rescale_vector (std::vector< double > &v, int min)
double	get_deltaE (Conformation *const conf, auto *physical_system)
std::pair< double, Darting_Move_Stats >	generate_conformation (Conformation *const start, Conformation *const end, Move_Params &move_params, auto *physical_system)
double	get_move_probability (Conformation *const start, Conformation *const end, Move_Params params, auto *physical_system)
double	get_energy_level (Conformation *const conf, int min)
int	get_closest_min (Conformation *const conf)

Public Attributes
std::mt19937	rng
std::vector< std::vector< double > >	minimas
std::vector< std::vector< double > >	minimas_grad
std::vector< Eigen::MatrixXd >	minimas_Hessian
std::vector< Eigen::SelfAdjointEigenSolver< Eigen::MatrixXd > >	minimas_eig
std::vector< std::vector< double > >	minimas_eigenvalues
std::vector< double >	minimas_E
std::vector< int >	coord_to_remove
double	threshold
double	min_eigenvalue
int	dim
std::vector< int >	coordinates_map
std::vector< double >	u

Detailed Description

template<class Conformation>
class SBL::GT::T_Darting_Move_Set< Conformation >

Darting Move set. Physical conformation needs a function get_grad, compute_energy and get_energy and a member data.

---

Class Documentation

SBL::GT::T_Darting_Move_Set::Parameters

struct SBL::GT::T_Darting_Move_Set::Parameters

template<class Conformation>
struct SBL::GT::T_Darting_Move_Set< Conformation >::Parameters

Class Members
vector< int >	coord_to_remove
double	min_eigenvalue
vector< vector< double > >	minimas
double	threshold

Member Typedef Documentation

Data_Type

typedef std::vector<double> Data_Type

Float_Type

typedef double Float_Type

Move_Params

typedef Darting_Move_Params Move_Params

Move_Stats

using Move_Stats = Darting_Move_Stats

Constructor & Destructor Documentation

T_Darting_Move_Set() [1/2]

T_Darting_Move_Set ( )

default

T_Darting_Move_Set() [2/2]

T_Darting_Move_Set ( auto *  physical_system, Parameters  params  )

inline

Member Function Documentation

generate_conformation()

std::pair<double,Darting_Move_Stats> generate_conformation ( Conformation *const  start, Conformation *const  end, Move_Params &  move_params, auto *  physical_system  )

inline

get_closest_min()

int get_closest_min ( Conformation *const  conf )

inline

get_deltaE()

double get_deltaE ( Conformation *const  conf, auto *  physical_system  )

inline

get_energy_level()

double get_energy_level ( Conformation *const  conf, int  min  )

inline

get_move_probability()

double get_move_probability ( Conformation *const  start, Conformation *const  end, Move_Params  params, auto *  physical_system  )

inline

line_search()

double line_search ( int  min, double  T_E, Conformation *const  C, auto *  physical_system  )

inline

rescale_vector()

void rescale_vector ( std::vector< double > &  v, int  min  )

inline

update_pos()

void update_pos ( Conformation *const  C, double  lambda, int  min  )

inline

Member Data Documentation

coord_to_remove

std::vector<int> coord_to_remove

coordinates_map

std::vector<int> coordinates_map

dim

int dim

min_eigenvalue

double min_eigenvalue

minimas

std::vector<std::vector<double> > minimas

minimas_E

std::vector<double> minimas_E

minimas_eig

std::vector<Eigen::SelfAdjointEigenSolver<Eigen::MatrixXd> > minimas_eig

minimas_eigenvalues

std::vector<std::vector<double> > minimas_eigenvalues

minimas_grad

std::vector<std::vector<double> > minimas_grad

minimas_Hessian

std::vector<Eigen::MatrixXd> minimas_Hessian

rng

std::mt19937 rng

threshold

double threshold

u

std::vector<double> u