core::scoring::EnvPairPotential Class Reference

#include <EnvPairPotential.hh>

Inheritance diagram for core::scoring::EnvPairPotential:

Collaboration diagram for core::scoring::EnvPairPotential:

List of all members.

Public Member Functions
	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
Protected Member Functions
CenListInfo const &	cenlist_from_pose (pose::Pose const &) const
CenListInfo &	nonconst_cenlist_from_pose (pose::Pose &) const
Protected Attributes
Real const	cen_dist_cutoff2

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Constructor & Destructor Documentation

core::scoring::EnvPairPotential::EnvPairPotential

(

)

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Member Function Documentation

CenListInfo const & core::scoring::EnvPairPotential::cenlist_from_pose

(

pose::Pose const &

pose

)

const [protected]

Pose must already contain a cenlist object or this method will fail.

References core::pose::Pose::data().

Referenced by core::scoring::MembranePotential::evaluate_cbeta(), core::scoring::MembranePotential::evaluate_env(), evaluate_env_and_cbeta_scores(), and protocols::scoring::InterchainPotential::evaluate_env_score().

void core::scoring::EnvPairPotential::compute_centroid_environment

(

pose::Pose &

pose

)

const

References core::scoring::CenListInfo::calculated(), core::pose::Pose::energies(), core::scoring::Energies::energy_graph(), core::graph::Edge::get_second_node_ind(), core::scoring::CenListInfo::initialize(), nonconst_cenlist_from_pose(), core::pose::Pose::residue(), and core::scoring::EnergyEdge::square_distance().

Referenced by protocols::scoring::methods::InterchainPairEnergy::setup_for_scoring(), protocols::scoring::methods::InterchainEnvEnergy::setup_for_scoring(), core::scoring::methods::MembraneLipo::setup_for_scoring(), core::scoring::methods::MembraneEnvEnergy::setup_for_scoring(), core::scoring::methods::MembraneCenPairEnergy::setup_for_scoring(), core::scoring::methods::MembraneCbetaEnergy::setup_for_scoring(), core::scoring::methods::EnvEnergy::setup_for_scoring(), and core::scoring::methods::CenPairEnergy::setup_for_scoring().

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

References core::conformation::Residue::aa(), cenlist_from_pose(), core::scoring::CenListInfo::fcen10(), core::scoring::CenListInfo::fcen12(), core::scoring::CenListInfo::fcen6(), core::conformation::Residue::is_protein(), and core::conformation::Residue::seqpos().

Referenced by core::scoring::methods::EnvEnergy::residue_energy().

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

References core::conformation::Residue::aa(), core::chemical::aa_cys, core::chemical::DISULFIDE, core::conformation::Residue::has_variant_type(), core::conformation::Residue::is_bonded(), core::conformation::Residue::is_protein(), and core::conformation::Residue::polymeric_sequence_distance().

Referenced by core::scoring::methods::CenPairEnergy::residue_pair_energy().

void core::scoring::EnvPairPotential::finalize

(

pose::Pose &

pose

)

const

Reimplemented in core::scoring::Membrane_FAPotential, core::scoring::MembranePotential, and protocols::scoring::InterchainPotential.

References core::scoring::CenListInfo::calculated(), and nonconst_cenlist_from_pose().

Referenced by core::scoring::methods::EnvEnergy::finalize_total_energy(), and core::scoring::methods::CenPairEnergy::finalize_total_energy().

CenListInfo & core::scoring::EnvPairPotential::nonconst_cenlist_from_pose

(

pose::Pose &

pose

)

const [protected]

Either returns a non-const reference to the cenlist object already stored in the pose, or creates a new cenist object, places it in the pose, and returns a non-const reference to it.

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

Referenced by compute_centroid_environment(), core::scoring::MembranePotential::compute_membrane_embedding(), protocols::scoring::InterchainPotential::finalize(), core::scoring::MembranePotential::finalize(), core::scoring::Membrane_FAPotential::finalize(), and finalize().

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Member Data Documentation

Real const core::scoring::EnvPairPotential::cen_dist_cutoff2 [protected]

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

• src/core/scoring/EnvPairPotential.hh
• src/core/scoring/EnvPairPotential.cc