Singleton class to hold the interface-derived statistics for residue-pair scores at protein/protein interfaces. More...
#include <InterchainPotential.hh>
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 |
| InterfaceInfo & | nonconst_interface_from_pose (core::pose::Pose &) const |
Private Member Functions | |
| InterchainPotential () | |
| InterchainPotential (InterchainPotential const &src) | |
| InterchainPotential & | operator= (InterchainPotential const &rhs) |
Private Attributes | |
| core::scoring::AtomVDW const & | atom_vdw_ |
| ObjexxFCL::FArray2D< core::Real > | interchain_env_log_ |
| ObjexxFCL::FArray2D< core::Real > | interchain_pair_log_ |
Friends | |
| 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
◆ InterchainPotential() [1/2]
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private |
References protocols::cluster::calibur::aa, interchain_env_log_, and interchain_pair_log_.
◆ InterchainPotential() [2/2]
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private |
Member Function Documentation
◆ compute_interface()
| void protocols::scoring::InterchainPotential::compute_interface | ( | core::pose::Pose & | pose | ) | const |
References protocols::scoring::InterfaceInfo::calculate(), protocols::scoring::InterfaceInfo::calculated(), protocols::scoring::InterfaceInfo::initialize(), nonconst_interface_from_pose(), core::pose::Pose::num_jump(), and protocols::TR().
Referenced by protocols::scoring::methods::InterchainEnvEnergy::setup_for_scoring(), and protocols::scoring::methods::InterchainPairEnergy::setup_for_scoring().
◆ evaluate_contact_score()
| void protocols::scoring::InterchainPotential::evaluate_contact_score | ( | core::pose::Pose const & | pose, |
| core::Real & | contact_score | ||
| ) | const |
◆ evaluate_env_score()
| void protocols::scoring::InterchainPotential::evaluate_env_score | ( | core::pose::Pose const & | pose, |
| core::conformation::Residue const & | rsd, | ||
| core::Real & | env_score | ||
| ) | const |
References core::conformation::Residue::aa(), core::scoring::EnvPairPotential::cenlist_from_pose(), core::scoring::env, interchain_env_log_, interface_from_pose(), protocols::scoring::InterfaceInfo::is_interface(), core::conformation::Residue::is_protein(), core::pose::Pose::num_jump(), and core::conformation::Residue::seqpos().
Referenced by protocols::scoring::methods::InterchainEnvEnergy::residue_energy().
◆ evaluate_pair_and_vdw_score()
| 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 |
References core::conformation::Residue::aa(), core::conformation::Residue::atom(), core::conformation::Residue::atom_type_index(), atom_vdw_, interchain_pair_log_, interface_from_pose(), protocols::scoring::InterfaceInfo::is_pair(), core::conformation::Residue::is_protein(), core::conformation::Residue::is_virtual(), core::conformation::Residue::natoms(), core::conformation::Residue::nbr_atom(), core::pose::Pose::num_jump(), core::conformation::Atom::xyz(), and core::conformation::Residue::xyz().
Referenced by protocols::scoring::methods::InterchainPairEnergy::residue_pair_energy().
◆ finalize()
| void protocols::scoring::InterchainPotential::finalize | ( | core::pose::Pose & | pose | ) | const |
References core::scoring::CenListInfo::calculated(), protocols::scoring::InterfaceInfo::calculated(), core::scoring::EnvPairPotential::nonconst_cenlist_from_pose(), and nonconst_interface_from_pose().
Referenced by protocols::scoring::methods::InterchainPairEnergy::finalize_total_energy(), and protocols::scoring::methods::InterchainEnvEnergy::finalize_total_energy().
◆ interface_from_pose()
| InterfaceInfo const & protocols::scoring::InterchainPotential::interface_from_pose | ( | core::pose::Pose const & | pose | ) | const |
Pose must already contain a Interface object or this method will fail
References core::pose::Pose::data(), and core::pose::datacache::CacheableDataType::INTERFACE_INFO.
Referenced by evaluate_contact_score(), evaluate_env_score(), and evaluate_pair_and_vdw_score().
◆ nonconst_interface_from_pose()
| 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().
◆ operator=()
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private |
Friends And Related Function Documentation
◆ utility::SingletonBase< InterchainPotential >
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friend |
Member Data Documentation
◆ atom_vdw_
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private |
Referenced by evaluate_pair_and_vdw_score().
◆ interchain_env_log_
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private |
Referenced by evaluate_env_score(), and InterchainPotential().
◆ interchain_pair_log_
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private |
Referenced by evaluate_pair_and_vdw_score(), and InterchainPotential().
The documentation for this class was generated from the following files:
- src/protocols/scoring/InterchainPotential.hh
- src/protocols/scoring/InterchainPotential.cc
