protocols::ligand_docking::ga_ligand_dock::AtomProperties Class Reference

the atom properties important in constraint generation More...

#include <LigandAligner.hh>

Public Member Functions
	AtomProperties ()
	AtomProperties (bool donor, bool acceptor, bool H, bool polarH, bool halogen, core::Real ambiguity, core::Real score, std::string tag)
core::Real	match (AtomProperties const &other, core::Real polar_scale, bool halogen_specific) const
bool	donor () const
bool	polarH () const
bool	acceptor () const
core::Real	score () const
void	score (core::Real value)
core::Real	ambiguity () const
std::string	tag () const
std::string	show () const
bool	used_for_phore () const

Private Attributes
bool	is_donor
bool	is_acceptor
bool	is_H
bool	is_polarH
bool	is_halogen
core::Real	ambiguity_
core::Real	score_
std::string	tag_

Detailed Description

the atom properties important in constraint generation

Constructor & Destructor Documentation

protocols::ligand_docking::ga_ligand_dock::AtomProperties::AtomProperties ( )

inline

protocols::ligand_docking::ga_ligand_dock::AtomProperties::AtomProperties ( bool  donor, bool  acceptor, bool  H, bool  polarH, bool  halogen, core::Real  ambiguity, core::Real  score, std::string  tag  )

inline

Member Function Documentation

bool protocols::ligand_docking::ga_ligand_dock::AtomProperties::acceptor ( ) const

inline

core::Real protocols::ligand_docking::ga_ligand_dock::AtomProperties::ambiguity ( ) const

inline

Referenced by protocols::ligand_docking::ga_ligand_dock::LigandAligner::set_constraints().

bool protocols::ligand_docking::ga_ligand_dock::AtomProperties::donor ( ) const

inline

core::Real protocols::ligand_docking::ga_ligand_dock::AtomProperties::match	(	AtomProperties const &	other,
		core::Real	polar_scale,
		bool	halogen_specific
	)		const

References is_acceptor, is_donor, is_H, is_halogen, and is_polarH.

Referenced by protocols::ligand_docking::ga_ligand_dock::LigandAligner::set_constraints().

bool protocols::ligand_docking::ga_ligand_dock::AtomProperties::polarH ( ) const

inline

core::Real protocols::ligand_docking::ga_ligand_dock::AtomProperties::score ( ) const

inline

void protocols::ligand_docking::ga_ligand_dock::AtomProperties::score ( core::Real  value )

inline

std::string protocols::ligand_docking::ga_ligand_dock::AtomProperties::show

(

)

const

References is_acceptor, is_donor, is_H, is_halogen, is_polarH, and core::id::to_string().

std::string protocols::ligand_docking::ga_ligand_dock::AtomProperties::tag ( ) const

inline

bool protocols::ligand_docking::ga_ligand_dock::AtomProperties::used_for_phore ( ) const

inline

Member Data Documentation

core::Real protocols::ligand_docking::ga_ligand_dock::AtomProperties::ambiguity_

private

bool protocols::ligand_docking::ga_ligand_dock::AtomProperties::is_acceptor

private

Referenced by match(), and show().

bool protocols::ligand_docking::ga_ligand_dock::AtomProperties::is_donor

private

Referenced by match(), and show().

bool protocols::ligand_docking::ga_ligand_dock::AtomProperties::is_H

private

Referenced by match(), and show().

bool protocols::ligand_docking::ga_ligand_dock::AtomProperties::is_halogen

private

Referenced by match(), and show().

bool protocols::ligand_docking::ga_ligand_dock::AtomProperties::is_polarH

private

Referenced by match(), and show().

core::Real protocols::ligand_docking::ga_ligand_dock::AtomProperties::score_

private

std::string protocols::ligand_docking::ga_ligand_dock::AtomProperties::tag_

private

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

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