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Structural Bioinformatics Library
Template C++ / Python API for developping structural bioinformatics applications.
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Typedefs | |
template<class Move_Set_Selector , class ... Move_Set_Traits> | |
using | T_Combined_Move_Set_Traits_WL = T_Combined_Move_Set_Traits< Combined_WL_Move_Set_Data_Interface, Move_Set_Selector, Move_Set_Traits... > |
Combined Move Set WL provides an easy way to combine move sets for Wang Landau. The Move_Set_Selector should be a functor that returns an array containing the probability of using each move set, in the same order than the definition of the template parameters. More... | |
typedef std::pair< double, double > | Bin_energy_range |
typedef int | Bin_index |
using | Combined_MS_Traits = T_Combined_Move_Set_Traits_WL< Move_Set_Selector, No_Overstep_Cone_Move_Set_Traits, Gaussian_Move_Set_Traits > |
Enumerations | |
enum class | DoS_save_frequency_type { Log_scale , Normal_scale } |
Functions | |
template<typename T , T Begin, class Func , T ... Is> | |
constexpr void | static_for_impl (Func &&f, std::integer_sequence< T, Is... >) |
template<typename T , T Begin, T End, class Func > | |
constexpr void | static_for (Func &&f) |
template<class Tuple > | |
constexpr std::size_t | tuple_size (const Tuple &) |
template<typename Tuple , typename F , std::size_t ... Indices> | |
void | for_each_impl (Tuple &&tuple, F &&f, std::index_sequence< Indices... >) |
template<typename Tuple , typename F > | |
void | for_each (Tuple &&tuple, F &&f) |
double | dist (std::vector< double > &a, std::vector< double > &b) |
void | removeRow (Eigen::MatrixXd &matrix, unsigned int rowToRemove) |
void | removeColumn (Eigen::MatrixXd &matrix, unsigned int colToRemove) |
double & | get (double *A, int i, int j, int n, int m) |
template<class K > | |
bool | is_in_convex_interior (typename K::FT *pt, double *A, double *b, int dim, int nhp) |
template<class K > | |
Params< K > | getHMCTrajParams (typename K::FT xi, typename K::FT ui, typename K::FT a) |
template<class K > | |
void | updateTrajNoReflection (typename K::FT *x, typename K::FT *u, typename K::FT a, typename K::FT t, int dim) |
template<class K > | |
void | reflect (typename K::FT *u, typename K::FT *n, int dim) |
template<class K > | |
K::FT | intersectionHMCPlane (typename K::FT *x, typename K::FT *u, double *A, double *b, typename K::FT a, int dim, int nhp, int index) |
template<class K > | |
std::pair< typename K::FT, std::vector< typename K::FT > > | intersectionHMCPlanes (typename K::FT *x, typename K::FT *u, typename K::FT a, int dim, double *A, double *b, int nhp) |
template<class K > | |
int | T_HMC_internal (typename K::FT *x, typename K::FT *u, double *A, double *b, int dim, int nhp, typename K::FT a, typename K::FT dist, int max_reflections) |
int | HMC_internal_DP (double *x, double *u, double *A, double *b, int dim, int nhp, double a, double dist, int max_reflections) |
int | HMC_internal_MP (const Data_MP &data) |
Take a step for HMC in multi-precision in a convex for a gaussian of variance sigma = 1/sqrt(2a). Returns the internal number of steps (aka the number of reflections). More... | |
std::vector< std::vector< double > > | read_CSV_Matrix (std::string filename) |
struct SBL::GT::T_Combined_Move_Params |
struct SBL::GT::T_Combined_Move_Stats |
class SBL::GT::T_Combined_Move_Set_Traits |
struct SBL::GT::Darting_Move_Params |
Darting Move set Params.
struct SBL::GT::Darting_Move_Stats |
class SBL::GT::Darting_Move_Set_Traits |
Darting Move set traits (see paper for details of internal working)
Class Members | ||
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typedef T_Darting_Move_Set_Controller< Conformation > | Controller | |
typedef T_Darting_Move_Set< Conformation > | Move_Set |
class SBL::GT::Gaussian_Move_Set_Traits |
Gaussian Move Set, simplest move set provided. Propose a move sampled from a normal distribution centered on the starting point.
Class Members | ||
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typedef T_Gaussian_Move_Set_Controller< Conformation > | Controller | |
typedef T_Gaussian_Move_Set< Conformation > | Move_Set |
struct SBL::GT::No_Overstep_Cone_Move_Params |
No overstep cone move set params.
Class Members | ||
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pair< double, double > | bin_down | |
pair< double, double > | bin_up | |
Cone_Distribution< double * > | cone_distribution | |
Cone_Distribution< double * > | cone_distribution_down | |
Cone_Distribution< double * > | cone_distribution_up | |
pair< double, double > | current_bin | |
double | current_bin_density | |
bool | down | |
double | down_bin_density | |
double | proba_cone | |
bool | up | |
double | up_bin_density | |
bool | use_cone |
struct SBL::GT::No_Overstep_Cone_Move_Stats |
class SBL::GT::No_Overstep_Cone_Move_Set_Traits |
No overstep cone move set traits: a move set that aims to sample neighbourings energy strata, and uses the cone strategy for better mixing. See paper for details.
Class Members | ||
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typedef T_No_Overstep_Cone_Move_Set_Controller< Conformation > | Controller | |
typedef T_No_Overstep_Cone_Move_Set< Conformation > | Move_Set |
struct SBL::GT::No_Overstep_Move_Params |
struct SBL::GT::No_Overstep_Move_Stats |
class SBL::GT::No_Overstep_Move_Set_Traits |
No overstep move set traits: a move set that aims to sample neighbourings energy strata. See paper for details.
Class Members | ||
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typedef T_No_Overstep_Move_Set_Controller< Conformation > | Controller | |
typedef T_No_Overstep_Move_Set< Conformation > | Move_Set |
class SBL::GT::Bin_properties_MS |
class SBL::GT::T_DS_snapshot_default |
A class storing the main pieces of information, at a given time stamp in the course of the algorithm.
Class Members | ||
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double | averageInterbinSize | |
vector< Bin_properties > | bin_properties | |
vector< Bin_energy_range > | bin_ranges | |
vector< pair< uint64_t, uint64_t > > | climbs | |
vector< pair< uint64_t, uint64_t > > | descents | |
bool | exp_regime | |
int | gamma_index | |
double | increment | |
uint64_t | num_mixing | |
uint64_t | num_steps | |
uint64_t | num_steps_mixing |
class SBL::GT::T_Converter_geometric_objects_3_to_interval |
Class Members | ||
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typedef Circle_3 | Circle_3 | |
typedef FT | FT | |
typedef Plane_3 | Plane_3 | |
typedef Point_3 | Point_3 | |
typedef T_Converter_geometric_objects_3_to_interval< GeometricIntervalKernel3 > | Self | |
typedef Sphere_3 | Sphere_3 | |
typedef Vector_3 | Vector_3 |
struct SBL::GT::Data_MP |
class SBL::GT::Inexact_predicates_kernel_for_frechet_mean |
Class Members | ||
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typedef double | FT | |
typedef Inexact_predicates_kernel_for_frechet_mean | self |
class SBL::GT::Lazy_exact_predicates_kernel_for_frechet_mean |
Class Members | ||
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typedef Interval_nt< true > | FT | |
typedef Lazy_exact_predicates_kernel_for_frechet_mean | self | |
typedef Uncertain< bool > | Uncertain |
class SBL::GT::Trigonometric_interval_kernel |
Class Members | ||
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typedef Interval_nt< false > | Interval | |
typedef Interval_nt< false > | Interval | |
typedef Trigonometric_interval_kernel | Self | |
typedef Trigonometric_interval_kernel | Self |
class SBL::GT::T_Union_of_balls_3_meidal_axis_vertex |
class SBL::GT::T_Union_of_balls_3_meidal_axis_halfedge |
typedef std::pair<double, double> Bin_energy_range |
typedef int Bin_index |
using Combined_MS_Traits = T_Combined_Move_Set_Traits_WL<Move_Set_Selector,No_Overstep_Cone_Move_Set_Traits,Gaussian_Move_Set_Traits> |
using T_Combined_Move_Set_Traits_WL = T_Combined_Move_Set_Traits<Combined_WL_Move_Set_Data_Interface, Move_Set_Selector,Move_Set_Traits...> |
Combined Move Set WL provides an easy way to combine move sets for Wang Landau. The Move_Set_Selector should be a functor that returns an array containing the probability of using each move set, in the same order than the definition of the template parameters.
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strong |
double SBL::GT::dist | ( | std::vector< double > & | a, |
std::vector< double > & | b | ||
) |
void SBL::GT::for_each | ( | Tuple && | tuple, |
F && | f | ||
) |
void SBL::GT::for_each_impl | ( | Tuple && | tuple, |
F && | f, | ||
std::index_sequence< Indices... > | |||
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double& SBL::GT::get | ( | double * | A, |
int | i, | ||
int | j, | ||
int | n, | ||
int | m | ||
) |
Params<K> SBL::GT::getHMCTrajParams | ( | typename K::FT | xi, |
typename K::FT | ui, | ||
typename K::FT | a | ||
) |
int SBL::GT::HMC_internal_DP | ( | double * | x, |
double * | u, | ||
double * | A, | ||
double * | b, | ||
int | dim, | ||
int | nhp, | ||
double | a, | ||
double | dist, | ||
int | max_reflections | ||
) |
int HMC_internal_MP | ( | const Data_MP & | data | ) |
Take a step for HMC in multi-precision in a convex for a gaussian of variance sigma = 1/sqrt(2a). Returns the internal number of steps (aka the number of reflections).
data | encapsulate all required parameters (for iRRAM). For details about these params, see T_HMC_internal ot HMC_internal_DP documentation |
K::FT SBL::GT::intersectionHMCPlane | ( | typename K::FT * | x, |
typename K::FT * | u, | ||
double * | A, | ||
double * | b, | ||
typename K::FT | a, | ||
int | dim, | ||
int | nhp, | ||
int | index | ||
) |
std::pair<typename K::FT,std::vector<typename K::FT> > SBL::GT::intersectionHMCPlanes | ( | typename K::FT * | x, |
typename K::FT * | u, | ||
typename K::FT | a, | ||
int | dim, | ||
double * | A, | ||
double * | b, | ||
int | nhp | ||
) |
bool SBL::GT::is_in_convex_interior | ( | typename K::FT * | pt, |
double * | A, | ||
double * | b, | ||
int | dim, | ||
int | nhp | ||
) |
std::vector<std::vector<double> > SBL::GT::read_CSV_Matrix | ( | std::string | filename | ) |
void SBL::GT::reflect | ( | typename K::FT * | u, |
typename K::FT * | n, | ||
int | dim | ||
) |
void SBL::GT::removeColumn | ( | Eigen::MatrixXd & | matrix, |
unsigned int | colToRemove | ||
) |
void SBL::GT::removeRow | ( | Eigen::MatrixXd & | matrix, |
unsigned int | rowToRemove | ||
) |
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constexpr |
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constexpr |
int SBL::GT::T_HMC_internal | ( | typename K::FT * | x, |
typename K::FT * | u, | ||
double * | A, | ||
double * | b, | ||
int | dim, | ||
int | nhp, | ||
typename K::FT | a, | ||
typename K::FT | dist, | ||
int | max_reflections | ||
) |
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constexpr |
void SBL::GT::updateTrajNoReflection | ( | typename K::FT * | x, |
typename K::FT * | u, | ||
typename K::FT | a, | ||
typename K::FT | t, | ||
int | dim | ||
) |