Keep track of the interface information. More...
#include <InterfaceInfo.hh>
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 const &rb_jump_in) | |
| Constructor with arguments for multiple jumps. More... | |
| InterfaceInfo (InterfaceInfo const &src) | |
| Copy constructor. More... | |
| 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... | |
| core::Real | distance () |
| Get 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 Member Functions | |
| void | setup_interfaces () |
Private Attributes | |
| bool | calculated_ = false |
| core::Size | num_jump_ |
| core::Real | distance_ = 6.0 |
| utility::vector1_size | rb_jump_ |
| utility::vector1< InterfaceOP > | interface_list_ |
Detailed Description
Keep track of the interface information.
Constructor & Destructor Documentation
◆ InterfaceInfo() [1/4]
| protocols::scoring::InterfaceInfo::InterfaceInfo | ( | ) |
Default constructor with rb jump = 1.
References initialize(), and rb_jump_.
◆ InterfaceInfo() [2/4]
| protocols::scoring::InterfaceInfo::InterfaceInfo | ( | core::Size | rb_jump_in | ) |
Constructor with arguments for non-default rb jump.
References initialize(), and rb_jump_.
◆ InterfaceInfo() [3/4]
| protocols::scoring::InterfaceInfo::InterfaceInfo | ( | utility::vector1_size const & | rb_jump_in | ) |
Constructor with arguments for multiple jumps.
References initialize(), and rb_jump_.
◆ InterfaceInfo() [4/4]
| protocols::scoring::InterfaceInfo::InterfaceInfo | ( | InterfaceInfo const & | src | ) |
Copy constructor.
References distance_, initialize(), interface_list_, num_jump_, and rb_jump_.
Member Function Documentation
◆ add_jump()
| void protocols::scoring::InterfaceInfo::add_jump | ( | core::Size | jump_in | ) |
Adds another jump to the interface calculation, for example for multi-body docking.
References initialize(), and rb_jump_.
◆ calculate()
| void protocols::scoring::InterfaceInfo::calculate | ( | core::pose::Pose const & | pose | ) |
Calculates the interface for all jumps specified in rb_jump_.
References interface_list_, core::pose::Pose::num_jump(), and num_jump_.
Referenced by protocols::scoring::InterchainPotential::compute_interface().
◆ calculated() [1/2]
|
inline |
Returns if interface calculation is up to date.
References calculated_.
◆ calculated() [2/2]
|
inline |
Returns if interface calculation is up to date.
References calculated_.
Referenced by protocols::scoring::InterchainPotential::compute_interface(), and protocols::scoring::InterchainPotential::finalize().
◆ clear_jumps()
| void protocols::scoring::InterfaceInfo::clear_jumps | ( | ) |
Removes all jumps from the interface calculation.
References initialize(), and rb_jump_.
◆ clone()
|
inlineoverride |
◆ closest_interface_residue()
| core::Size protocols::scoring::InterfaceInfo::closest_interface_residue | ( | core::pose::Pose const & | pose, |
| core::Size | src_rsd, | ||
| core::Real & | distance | ||
| ) | const |
References distance(), interface_list_, and num_jump_.
◆ distance() [1/2]
|
inline |
Get the distance cutoff for interface calculations.
References distance_.
Referenced by closest_interface_residue().
◆ distance() [2/2]
| void protocols::scoring::InterfaceInfo::distance | ( | core::Real | distance_in | ) |
Sets the distance cutoff for interface calculations.
Sets the distance cutoff for interface calculations, and updates interfaces accordingly.
References distance_, and setup_interfaces().
◆ initialize()
| void protocols::scoring::InterfaceInfo::initialize | ( | ) |
Sets up InterfaceInfo members such as interface_list_ based on variables from construction.
References num_jump_, rb_jump_, and setup_interfaces().
Referenced by add_jump(), clear_jumps(), protocols::scoring::InterchainPotential::compute_interface(), and InterfaceInfo().
◆ interface()
| InterfaceCOP protocols::scoring::InterfaceInfo::interface | ( | core::Size | interface_num | ) | const |
References interface_list_.
◆ interface_nres()
| 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().
◆ is_interface()
| bool protocols::scoring::InterfaceInfo::is_interface | ( | core::conformation::Residue | rsd | ) | const |
Returns whether a residue is at any of the interfaces.
References interface_list_, num_jump_, and core::conformation::Residue::seqpos().
Referenced by protocols::scoring::InterchainPotential::evaluate_env_score().
◆ is_pair()
| 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().
◆ num_jump()
|
inline |
Returns the number of jumps that are being used in interface calculations.
References num_jump_.
Referenced by protocols::scoring::InterchainPotential::evaluate_contact_score().
◆ setup_interfaces()
|
private |
References distance_, interface_list_, num_jump_, and rb_jump_.
Referenced by distance(), and initialize().
Member Data Documentation
◆ calculated_
|
private |
Referenced by calculated().
◆ distance_
|
private |
Referenced by distance(), InterfaceInfo(), and setup_interfaces().
◆ interface_list_
|
private |
Referenced by calculate(), closest_interface_residue(), interface(), interface_nres(), InterfaceInfo(), is_interface(), is_pair(), and setup_interfaces().
◆ num_jump_
|
private |
Referenced by calculate(), closest_interface_residue(), initialize(), InterfaceInfo(), is_interface(), is_pair(), num_jump(), and setup_interfaces().
◆ rb_jump_
|
private |
Referenced by add_jump(), clear_jumps(), initialize(), InterfaceInfo(), and setup_interfaces().
The documentation for this class was generated from the following files:
- src/protocols/scoring/InterfaceInfo.hh
- src/protocols/scoring/InterfaceInfo.cc
