#include <InterchainPotential.hh>

Inheritance diagram for protocols::scoring::InterchainPotential:

Collaboration diagram for protocols::scoring::InterchainPotential:

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

Public Member Functions inherited from core::scoring::EnvPairPotential
	EnvPairPotential ()

void	compute_centroid_environment (pose::Pose &pose) const

void	finalize (pose::Pose &pose) const

void	evaluate_env_and_cbeta_scores (pose::Pose const &pose, conformation::Residue const &rsd, Real &env_score, Real &cb_score6, Real &cb_score12) const

void	evaluate_pair_and_cenpack_score (conformation::Residue const &rsd1, conformation::Residue const &rsd2, Real const cendist, Real &pair_contribution, Real &cenpack_contribution) const

Static Public Member Functions
static InterchainPotential *	get_instance ()

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_

Static Private Attributes
static InterchainPotential *	instance_

Additional Inherited Members
Protected Member Functions inherited from core::scoring::EnvPairPotential
CenListInfo const &	cenlist_from_pose (pose::Pose const &) const

CenListInfo &	nonconst_cenlist_from_pose (pose::Pose &) const

Protected Attributes inherited from core::scoring::EnvPairPotential
Real const	cen_dist_cutoff2

Detailed Description

Definition at line 49 of file InterchainPotential.hh.

Constructor & Destructor Documentation

protocols::scoring::InterchainPotential::InterchainPotential ( )

private

Definition at line 77 of file InterchainPotential.cc.

References interchain_env_log_, and interchain_pair_log_.

Referenced by get_instance().

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

private

Member Function Documentation

void protocols::scoring::InterchainPotential::compute_interface ( core::pose::Pose & pose) const

Definition at line 121 of file InterchainPotential.cc.

References protocols::scoring::InterfaceInfo::calculate(), protocols::scoring::InterfaceInfo::calculated(), protocols::scoring::InterfaceInfo::initialize(), and nonconst_interface_from_pose().

Referenced by protocols::scoring::methods::InterchainPairEnergy::setup_for_scoring(), and protocols::scoring::methods::InterchainEnvEnergy::setup_for_scoring().

void protocols::scoring::InterchainPotential::evaluate_contact_score	(	core::pose::Pose const &	pose,
		core::Real &	contact_score
	)		const

Definition at line 192 of file InterchainPotential.cc.

References interface_from_pose(), protocols::scoring::InterfaceInfo::interface_nres(), and protocols::scoring::InterfaceInfo::num_jump().

Referenced by protocols::scoring::methods::InterchainEnvEnergy::finalize_total_energy().

void protocols::scoring::InterchainPotential::evaluate_env_score	(	core::pose::Pose const &	pose,
		core::conformation::Residue const &	rsd,
		core::Real &	env_score
	)		const

Definition at line 154 of file InterchainPotential.cc.

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(), and core::conformation::Residue::seqpos().

Referenced by protocols::scoring::methods::InterchainEnvEnergy::residue_energy().

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

Definition at line 220 of file InterchainPotential.cc.

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::natoms(), core::conformation::Residue::nbr_atom(), core::conformation::Atom::xyz(), and core::conformation::Residue::xyz().

Referenced by protocols::scoring::methods::InterchainPairEnergy::residue_pair_energy().

void protocols::scoring::InterchainPotential::finalize ( core::pose::Pose & pose) const

Definition at line 142 of file InterchainPotential.cc.

References protocols::scoring::InterfaceInfo::calculated(), core::scoring::CenListInfo::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().

InterchainPotential * protocols::scoring::InterchainPotential::get_instance ( )

static

Definition at line 69 of file InterchainPotential.cc.

References instance_, and InterchainPotential().

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

Definition at line 264 of file InterchainPotential.cc.

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().

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

Definition at line 274 of file InterchainPotential.cc.

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)

private