Keep track of the interface information. More...

#include <InterfaceInfo.hh>

Inheritance diagram for protocols::scoring::InterfaceInfo:

Collaboration diagram for protocols::scoring::InterfaceInfo:

Public Member Functions
	InterfaceInfo ()
	Default constructor with rb jump = 1. More...

	InterfaceInfo (core::Size rb_jump_in)
	Constructor with arguments for non-default rb jump. More...

	InterfaceInfo (utility::vector1_size rb_jump_in)
	Constructor with arguments for multiple jumps. More...

	InterfaceInfo (InterfaceInfo const &src)

basic::datacache::CacheableDataOP	clone () const

void	clear_jumps ()
	Removes all jumps from the interface calculation. More...

void	add_jump (core::Size jump_in)
	Adds another jump to the interface calculation, for example for multi-body docking. More...

void	distance (core::Real distance_in)
	Sets the distance cutoff for interface calculations. More...

bool	calculated () const
	Returns if interface calculation is up to date. More...

bool &	calculated ()
	Returns if interface calculation is up to date. More...

core::Size	num_jump () const
	Returns the number of jumps that are being used in interface calculations. More...

void	initialize ()
	Sets up InterfaceInfo members such as interface_list_ based on variables from construction. More...

bool	is_interface (core::conformation::Residue rsd) const
	Returns whether a residue is at any of the interfaces. More...

bool	is_pair (core::conformation::Residue rsd1, core::conformation::Residue rsd2) const
	Returns whether the two residues are considered a residue pair at any of the interfaces. More...

core::Size	interface_nres (core::Size jump_num) const
	Returns the number of resides at the interface defined by jump_num. More...

void	calculate (core::pose::Pose const &pose)
	Calculates the interface for all jumps specified in rb_jump_. More...

core::Size	closest_interface_residue (core::pose::Pose const &pose, core::Size src_rsd, core::Real &distance) const

InterfaceCOP	interface (core::Size interface_num) const

Private Attributes
bool	calculated_

core::Size	num_jump_

core::Real	distance_

utility::vector1_size	rb_jump_

utility::vector1< InterfaceOP >	interface_list_

Detailed Description

Keep track of the interface information.

Definition at line 44 of file InterfaceInfo.hh.

Constructor & Destructor Documentation

protocols::scoring::InterfaceInfo::InterfaceInfo ( )

inline

Default constructor with rb jump = 1.

Definition at line 48 of file InterfaceInfo.hh.

References distance_, initialize(), and rb_jump_.

Referenced by clone().

protocols::scoring::InterfaceInfo::InterfaceInfo ( core::Size rb_jump_in)

inline

Constructor with arguments for non-default rb jump.

Definition at line 56 of file InterfaceInfo.hh.

References distance_, initialize(), and rb_jump_.

protocols::scoring::InterfaceInfo::InterfaceInfo ( utility::vector1_size rb_jump_in)

inline

Constructor with arguments for multiple jumps.

Definition at line 64 of file InterfaceInfo.hh.

References distance_, initialize(), and rb_jump_.

protocols::scoring::InterfaceInfo::InterfaceInfo ( InterfaceInfo const & src)

Definition at line 61 of file InterfaceInfo.cc.

References distance_, initialize(), interface_list_, num_jump_, and rb_jump_.

Member Function Documentation

void protocols::scoring::InterfaceInfo::add_jump ( core::Size jump_in)

inline

Adds another jump to the interface calculation, for example for multi-body docking.

Definition at line 84 of file InterfaceInfo.hh.

References rb_jump_.

void protocols::scoring::InterfaceInfo::calculate ( core::pose::Pose const & pose)

Calculates the interface for all jumps specified in rb_jump_.

Definition at line 132 of file InterfaceInfo.cc.

References interface_list_, and num_jump_.

Referenced by protocols::scoring::InterchainPotential::compute_interface().

bool protocols::scoring::InterfaceInfo::calculated ( ) const

inline

Returns if interface calculation is up to date.

Definition at line 90 of file InterfaceInfo.hh.

References calculated_.

Referenced by protocols::scoring::InterchainPotential::compute_interface(), and protocols::scoring::InterchainPotential::finalize().

bool& protocols::scoring::InterfaceInfo::calculated ( )

inline

Returns if interface calculation is up to date.

Definition at line 93 of file InterfaceInfo.hh.

References calculated_.

void protocols::scoring::InterfaceInfo::clear_jumps ( )

inline

Removes all jumps from the interface calculation.

Definition at line 80 of file InterfaceInfo.hh.

References rb_jump_.

basic::datacache::CacheableDataOP protocols::scoring::InterfaceInfo::clone ( ) const

inline

Definition at line 74 of file InterfaceInfo.hh.

References InterfaceInfo().

core::Size protocols::scoring::InterfaceInfo::closest_interface_residue	(	core::pose::Pose const &	pose,
		core::Size	src_rsd,
		core::Real &	distance
	)		const