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Public Member Functions | Private Attributes | List of all members
protocols::scoring::InterfaceInfo Class Reference

Keep track of the interface information. More...

#include <InterfaceInfo.hh>

Inheritance diagram for protocols::scoring::InterfaceInfo:
Inheritance graph
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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...
 
boolcalculated ()
 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< InterfaceOPinterface_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)

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
core::Size protocols::scoring::InterfaceInfo::num_jump_
private
utility::vector1_size protocols::scoring::InterfaceInfo::rb_jump_
private

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