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Structural Bioinformatics Library
Template C++ / Python API for developping structural bioinformatics applications.
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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 |
Darting Move set. Physical conformation needs a function get_grad, compute_energy and get_energy and a member data.
struct SBL::GT::T_Darting_Move_Set::Parameters |
typedef std::vector<double> Data_Type |
typedef double Float_Type |
typedef Darting_Move_Params Move_Params |
using Move_Stats = Darting_Move_Stats |
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std::vector<int> coord_to_remove |
std::vector<int> coordinates_map |
int dim |
double min_eigenvalue |
std::vector<std::vector<double> > minimas |
std::vector<double> minimas_E |
std::vector<Eigen::SelfAdjointEigenSolver<Eigen::MatrixXd> > minimas_eig |
std::vector<std::vector<double> > minimas_eigenvalues |
std::vector<std::vector<double> > minimas_grad |
std::vector<Eigen::MatrixXd> minimas_Hessian |
std::mt19937 rng |
double threshold |
std::vector<double> u |