protocols::ligand_docking::ligand_options Namespace Reference

Classes
class	Interface
	For each residue is it in the interface, a mobile region or a non-mobile region? More...
struct	InterfaceInfo
	info for each residue- is it part of the interface and if so, what ligands is it near More...

Functions
std::ostream &	operator<< (std::ostream &output, Interface const &interface)
static basic::Tracer	interface_distance_tracer ("protocols.ligand_docking.ligand_options.InterfaceBuilder", basic::t_debug)
bool	check_all_ligand_atoms (core::conformation::Residue const &ligand_interface_residue, core::Vector const &potential_interface_vector, core::Real const cutoff)
bool	check_neighbor_ligand_atom (core::conformation::Residue const &ligand_interface_residue, core::Vector const &potential_interface_vector, core::Real const cutoff)
bool	is_interface_vector (core::Vector const &questionable_vector, core::Vector const &ligand_vector, core::Real const cutoff_squared)

Function Documentation

bool protocols::ligand_docking::ligand_options::check_all_ligand_atoms	(	core::conformation::Residue const &	ligand_interface_residue,
		core::Vector const &	potential_interface_vector,
		core::Real const	cutoff
	)

References is_interface_vector(), core::conformation::Residue::nheavyatoms(), and core::conformation::Residue::xyz().

Referenced by protocols::ligand_docking::InterfaceBuilder::is_interface_residue().

bool protocols::ligand_docking::ligand_options::check_neighbor_ligand_atom	(	core::conformation::Residue const &	ligand_interface_residue,
		core::Vector const &	potential_interface_vector,
		core::Real const	cutoff
	)

References is_interface_vector(), core::conformation::Residue::nbr_atom(), and core::conformation::Residue::xyz().

Referenced by protocols::ligand_docking::InterfaceBuilder::is_interface_residue().

static basic::Tracer protocols::ligand_docking::ligand_options::interface_distance_tracer ( "protocols.ligand_docking.ligand_options.InterfaceBuilder"  , basic::t_debug    )

static

bool protocols::ligand_docking::ligand_options::is_interface_vector	(	core::Vector const &	questionable_vector,
		core::Vector const &	ligand_vector,
		core::Real const	cutoff_squared
	)

References core::kinematics::tree::distance_squared().

Referenced by check_all_ligand_atoms(), and check_neighbor_ligand_atom().

std::ostream & protocols::ligand_docking::ligand_options::operator<<	(	std::ostream &	output,
		Interface const &	interface
	)

References protocols::ligand_docking::ligand_options::Interface::get_python_string().