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protocols::scoring::InterchainPotential Class Reference

Singleton class to hold the interface-derived statistics for residue-pair scores at protein/protein interfaces. More...

#include <InterchainPotential.hh>

Inheritance diagram for protocols::scoring::InterchainPotential:
Inheritance graph

Public Member Functions

void compute_interface (core::pose::Pose &pose) const
void finalize (core::pose::Pose &pose) const
void evaluate_env_score (core::pose::Pose const &pose, core::conformation::Residue const &rsd, core::Real &env_score) const
void evaluate_contact_score (core::pose::Pose const &pose, core::Real &contact_score) const
void evaluate_pair_and_vdw_score (core::pose::Pose const &pose, core::conformation::Residue const &rsd1, core::conformation::Residue const &rsd2, core::Real &pair_score, core::Real &vdw_score) const
InterfaceInfo const & interface_from_pose (core::pose::Pose const &) const
InterfaceInfononconst_interface_from_pose (core::pose::Pose &) const

Private Member Functions

 InterchainPotential ()
 InterchainPotential (InterchainPotential const &src)
InterchainPotentialoperator= (InterchainPotential const &rhs)

Private Attributes

core::scoring::AtomVDW const & atom_vdw_
ObjexxFCL::FArray2D< core::Realinterchain_env_log_
ObjexxFCL::FArray2D< core::Realinterchain_pair_log_


class utility::SingletonBase< InterchainPotential >

Detailed Description

Singleton class to hold the interface-derived statistics for residue-pair scores at protein/protein interfaces.

This previously derived from the EnvPairPotential, which is in no way necessary because the two classes have nothing in common; rather, the InterchainPairEnergy and InterchainEnvEnergy classes can hold a pointer to both the InterchainPotential and the EnvPairPotential.

Constructor & Destructor Documentation

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

Member Function Documentation

void protocols::scoring::InterchainPotential::compute_interface ( core::pose::Pose pose) const
void protocols::scoring::InterchainPotential::evaluate_contact_score ( core::pose::Pose const &  pose,
core::Real contact_score 
) const
void protocols::scoring::InterchainPotential::evaluate_env_score ( core::pose::Pose const &  pose,
core::conformation::Residue const &  rsd,
core::Real env_score 
) const
void protocols::scoring::InterchainPotential::evaluate_pair_and_vdw_score ( core::pose::Pose const &  pose,
core::conformation::Residue const &  rsd1,
core::conformation::Residue const &  rsd2,
core::Real pair_score,
core::Real vdw_score 
) const
void protocols::scoring::InterchainPotential::finalize ( core::pose::Pose pose) const
InterfaceInfo const & protocols::scoring::InterchainPotential::interface_from_pose ( core::pose::Pose const &  pose) const
InterfaceInfo & protocols::scoring::InterchainPotential::nonconst_interface_from_pose ( core::pose::Pose pose) const

Either returns a non-const reference to the Interface object that already exists in the pose, or creates a new Interface object, places it in the pose, and then returns a non-const reference to it

References core::pose::Pose::data(), and core::pose::datacache::CacheableDataType::INTERFACE_INFO.

Referenced by compute_interface(), and finalize().

InterchainPotential& protocols::scoring::InterchainPotential::operator= ( InterchainPotential const &  rhs)

Friends And Related Function Documentation

friend class utility::SingletonBase< InterchainPotential >

Member Data Documentation

core::scoring::AtomVDW const& protocols::scoring::InterchainPotential::atom_vdw_
ObjexxFCL::FArray2D< core::Real > protocols::scoring::InterchainPotential::interchain_env_log_
ObjexxFCL::FArray2D< core::Real > protocols::scoring::InterchainPotential::interchain_pair_log_

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