protocols::ligand_docking::ga_ligand_dock::TorsionDistrParams Class Reference

#include <TorsionSampler.hh>

Public Member Functions
	TorsionDistrParams ()
	TorsionDistrParams (std::string const &ttype_in, core::Size mult_in)
void	add_mode (core::Real A, core::Real mu, core::Real sigma)
void	set_torsion_type (std::string const &ttype_in)
std::string	torsion_type () const
core::Size	n_mode () const
void	set_multiplicity (core::Real mult_in)
core::Size	multiplicity () const
void	get_mode_i (core::Size i, core::Real &A_out, core::Real &mu_out, core::Real &sigma_out) const
void	normalize ()
void	sample_mode (core::Real &A_out, core::Real &mu_out, core::Real &sigma_out) const

Private Attributes
core::Size	n_mode_
core::Size	mult_
bool	normalized_
std::string	torsion_type_
utility::vector1< core::Real >	A_vec_
utility::vector1< core::Real >	mu_vec_
utility::vector1< core::Real >	sigma_vec_
utility::vector1< core::Real >	A_cumulative_vec_

Constructor & Destructor Documentation

protocols::ligand_docking::ga_ligand_dock::TorsionDistrParams::TorsionDistrParams

(

)

protocols::ligand_docking::ga_ligand_dock::TorsionDistrParams::TorsionDistrParams	(	std::string const &	ttype_in,
		core::Size	mult_in
	)

Member Function Documentation

void protocols::ligand_docking::ga_ligand_dock::TorsionDistrParams::add_mode	(	core::Real	A,
		core::Real	mu,
		core::Real	sigma
	)

References protocols::comparative_modeling::features::A, A_cumulative_vec_, A_vec_, mu_vec_, n_mode_, and sigma_vec_.

Referenced by protocols::ligand_docking::ga_ligand_dock::TorsionSampler::read_database().

void protocols::ligand_docking::ga_ligand_dock::TorsionDistrParams::get_mode_i	(	core::Size	i,
		core::Real &	A_out,
		core::Real &	mu_out,
		core::Real &	sigma_out
	)		const

References A_vec_, mu_vec_, n_mode_, and sigma_vec_.

core::Size protocols::ligand_docking::ga_ligand_dock::TorsionDistrParams::multiplicity ( ) const

inline

References mult_.

core::Size protocols::ligand_docking::ga_ligand_dock::TorsionDistrParams::n_mode ( ) const

inline

References n_mode_.

Referenced by protocols::ligand_docking::ga_ligand_dock::TorsionSampler::sample().

void protocols::ligand_docking::ga_ligand_dock::TorsionDistrParams::normalize

(

)

References protocols::comparative_modeling::features::A, A_cumulative_vec_, A_vec_, n_mode_, normalized_, and protocols::ligand_docking::ga_ligand_dock::TR().

Referenced by protocols::ligand_docking::ga_ligand_dock::TorsionSampler::read_database().

void protocols::ligand_docking::ga_ligand_dock::TorsionDistrParams::sample_mode	(	core::Real &	A_out,
		core::Real &	mu_out,
		core::Real &	sigma_out
	)		const

References A_cumulative_vec_, A_vec_, core::sequence::end, mu_vec_, normalized_, core::scoring::rg, sigma_vec_, and protocols::ligand_docking::ga_ligand_dock::TR().

Referenced by protocols::ligand_docking::ga_ligand_dock::TorsionSampler::sample().

void protocols::ligand_docking::ga_ligand_dock::TorsionDistrParams::set_multiplicity ( core::Real  mult_in )

inline

References mult_.

void protocols::ligand_docking::ga_ligand_dock::TorsionDistrParams::set_torsion_type ( std::string const &  ttype_in )

inline

References torsion_type_.

std::string protocols::ligand_docking::ga_ligand_dock::TorsionDistrParams::torsion_type ( ) const

inline

References torsion_type_.

Referenced by protocols::ligand_docking::ga_ligand_dock::TorsionSampler::sample().

Member Data Documentation

utility::vector1< core::Real > protocols::ligand_docking::ga_ligand_dock::TorsionDistrParams::A_cumulative_vec_

private

Referenced by add_mode(), normalize(), and sample_mode().

utility::vector1< core::Real > protocols::ligand_docking::ga_ligand_dock::TorsionDistrParams::A_vec_

private

Referenced by add_mode(), get_mode_i(), normalize(), and sample_mode().

utility::vector1< core::Real > protocols::ligand_docking::ga_ligand_dock::TorsionDistrParams::mu_vec_

private

Referenced by add_mode(), get_mode_i(), and sample_mode().

core::Size protocols::ligand_docking::ga_ligand_dock::TorsionDistrParams::mult_

private

Referenced by multiplicity(), and set_multiplicity().

core::Size protocols::ligand_docking::ga_ligand_dock::TorsionDistrParams::n_mode_

private

Referenced by add_mode(), get_mode_i(), n_mode(), and normalize().

bool protocols::ligand_docking::ga_ligand_dock::TorsionDistrParams::normalized_

private

Referenced by normalize(), and sample_mode().

utility::vector1< core::Real > protocols::ligand_docking::ga_ligand_dock::TorsionDistrParams::sigma_vec_

private

Referenced by add_mode(), get_mode_i(), and sample_mode().

std::string protocols::ligand_docking::ga_ligand_dock::TorsionDistrParams::torsion_type_

private

Referenced by set_torsion_type(), and torsion_type().

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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