protocols::ligand_docking::ga_ligand_dock::TorsionSampler Class Reference

#include <TorsionSampler.hh>

Public Member Functions
	TorsionSampler ()
core::Real	sample (core::chemical::BondName bn, core::chemical::BondRingness br, core::Size type1, core::Size type2, core::Size type3, core::Size type4) const
TorsionDistrParams const &	lookup_tors_distr_params (core::chemical::BondName bn, core::chemical::BondRingness br, core::Size type1, core::Size type2, core::Size type3, core::Size type4) const

Private Member Functions
void	read_database (std::string filename)

Private Attributes
std::unordered_map< uint64_t, core::Size >	tors_lookup_
std::unordered_map < std::string, utility::vector1< core::Size > >	name_index_map
utility::vector1< bool >	defined_atom_types_
utility::vector1 < TorsionDistrParams >	tors_distr_

Static Private Attributes
static const TorsionDistrParams	null_tors_distr = TorsionDistrParams("null_torsion", 0)

Constructor & Destructor Documentation

protocols::ligand_docking::ga_ligand_dock::TorsionSampler::TorsionSampler

(

)

References read_database().

Member Function Documentation

TorsionDistrParams const & protocols::ligand_docking::ga_ligand_dock::TorsionSampler::lookup_tors_distr_params	(	core::chemical::BondName	bn,
		core::chemical::BondRingness	br,
		core::Size	type1,
		core::Size	type2,
		core::Size	type3,
		core::Size	type4
	)		const

References core::scoring::bin_from_bond(), defined_atom_types_, core::scoring::get_parameter_hash(), null_tors_distr, tors_distr_, and tors_lookup_.

Referenced by sample().

void protocols::ligand_docking::ga_ligand_dock::TorsionSampler::read_database ( std::string  filename )

private

References protocols::comparative_modeling::features::A, protocols::ligand_docking::ga_ligand_dock::TorsionDistrParams::add_mode(), core::scoring::bondorders_map(), defined_atom_types_, core::scoring::get_parameter_hash(), name_index_map, protocols::ligand_docking::ga_ligand_dock::TorsionDistrParams::normalize(), protocols::ligand_docking::ga_ligand_dock::rmATOM, protocols::ligand_docking::ga_ligand_dock::rmNONE, protocols::ligand_docking::ga_ligand_dock::rmTORSION, tors_distr_, tors_lookup_, and protocols::ligand_docking::ga_ligand_dock::TR().

Referenced by TorsionSampler().

core::Real protocols::ligand_docking::ga_ligand_dock::TorsionSampler::sample	(	core::chemical::BondName	bn,
		core::chemical::BondRingness	br,
		core::Size	type1,
		core::Size	type2,
		core::Size	type3,
		core::Size	type4
	)		const

References protocols::comparative_modeling::features::A, lookup_tors_distr_params(), protocols::ligand_docking::ga_ligand_dock::TorsionDistrParams::n_mode(), core::scoring::rg, protocols::ligand_docking::ga_ligand_dock::TorsionDistrParams::sample_mode(), protocols::ligand_docking::ga_ligand_dock::TorsionDistrParams::torsion_type(), and protocols::ligand_docking::ga_ligand_dock::TR().

Referenced by protocols::ligand_docking::ga_ligand_dock::LigandConformer::sample_conformation().

Member Data Documentation

utility::vector1< bool > protocols::ligand_docking::ga_ligand_dock::TorsionSampler::defined_atom_types_

private

Referenced by lookup_tors_distr_params(), and read_database().

std::unordered_map< std::string, utility::vector1<core::Size> > protocols::ligand_docking::ga_ligand_dock::TorsionSampler::name_index_map

private

Referenced by read_database().

const TorsionDistrParams protocols::ligand_docking::ga_ligand_dock::TorsionSampler::null_tors_distr = TorsionDistrParams("null_torsion", 0)

staticprivate

Referenced by lookup_tors_distr_params().

utility::vector1< TorsionDistrParams > protocols::ligand_docking::ga_ligand_dock::TorsionSampler::tors_distr_

private

Referenced by lookup_tors_distr_params(), and read_database().

std::unordered_map< uint64_t, core::Size > protocols::ligand_docking::ga_ligand_dock::TorsionSampler::tors_lookup_

private

Referenced by lookup_tors_distr_params(), and read_database().

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The documentation for this class was generated from the following files:

• src/protocols/ligand_docking/GALigandDock/TorsionSampler.hh
• src/protocols/ligand_docking/GALigandDock/TorsionSampler.cc