protocols::scoring::InterfaceInfo Class Reference

Keep track of the interface information. More...

#include <InterfaceInfo.hh>

Inheritance 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 override
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.

Constructor & Destructor Documentation

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

inline

Default constructor with rb jump = 1.

References distance_, initialize(), and rb_jump_.

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

inline

Constructor with arguments for non-default rb jump.

References distance_, initialize(), and rb_jump_.

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

inline

Constructor with arguments for multiple jumps.

References distance_, initialize(), and rb_jump_.

protocols::scoring::InterfaceInfo::InterfaceInfo

(

InterfaceInfo const &

src

)

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.

References rb_jump_.

void protocols::scoring::InterfaceInfo::calculate

(

core::pose::Pose const &

pose

)

Calculates the interface for all jumps specified in rb_jump_.

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.

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.

References calculated_.

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

inline

Removes all jumps from the interface calculation.

References rb_jump_.

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

inlineoverride

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

References interface_list_, and num_jump_.

void protocols::scoring::InterfaceInfo::distance ( core::Real  distance_in )

inline

Sets the distance cutoff for interface calculations.

References distance_.

void protocols::scoring::InterfaceInfo::initialize

(

)

Sets up InterfaceInfo members such as interface_list_ based on variables from construction.

References interface_list_, num_jump_, and rb_jump_.

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

InterfaceCOP protocols::scoring::InterfaceInfo::interface

(

core::Size

interface_num

)

const

References interface_list_.

core::Size protocols::scoring::InterfaceInfo::interface_nres

(

core::Size

jump_num

)

const

Returns the number of resides at the interface defined by jump_num.

References interface_list_.

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

bool protocols::scoring::InterfaceInfo::is_interface

(

core::conformation::Residue

rsd

)

const

Returns whether a residue is at any of the interfaces.

References interface_list_, and num_jump_.

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

bool protocols::scoring::InterfaceInfo::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.

References interface_list_, and num_jump_.

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

core::Size protocols::scoring::InterfaceInfo::num_jump ( ) const

inline

Returns the number of jumps that are being used in interface calculations.

References num_jump_.

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

Member Data Documentation

bool protocols::scoring::InterfaceInfo::calculated_

private

Referenced by calculated().

core::Real protocols::scoring::InterfaceInfo::distance_

private

Referenced by distance(), and InterfaceInfo().

utility::vector1< InterfaceOP > protocols::scoring::InterfaceInfo::interface_list_

private

Referenced by calculate(), closest_interface_residue(), initialize(), interface(), interface_nres(), InterfaceInfo(), is_interface(), and is_pair().

core::Size protocols::scoring::InterfaceInfo::num_jump_

private

Referenced by calculate(), closest_interface_residue(), initialize(), InterfaceInfo(), is_interface(), is_pair(), and num_jump().

utility::vector1_size protocols::scoring::InterfaceInfo::rb_jump_

private

Referenced by add_jump(), clear_jumps(), initialize(), and InterfaceInfo().

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

• src/protocols/scoring/InterfaceInfo.hh
• src/protocols/scoring/InterfaceInfo.cc