core::scoring::Membrane_FAPotential Class Reference

Mmebrane Fullatom Potential - Scoring Class. More...

#include <Membrane_FAPotential.hh>

Public Member Functions
	Membrane_FAPotential ()
	Default Constructor (initialize base class from membrane potential sfxn) More...
void	compute_fa_projection (pose::Pose &pose) const
	Compute FullAtom TM projection. More...
virtual void	finalize (pose::Pose &pose) const
	Base Class Method - Finalize Scoring Setup. More...
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

Private Member Functions
void	fa_projection (pose::Pose &pose, Vector const &normal, Vector const &center, Real const &thickness, Real const &steepness, Real const &penalty) const
	Compute Fullatom Projection. More...

Private Attributes
MembranePotential const &	membrane_potential_

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

Mmebrane Fullatom Potential - Scoring Class.

Helper methods for computing fullatom energy terms in the membrane scoring function

Constructor & Destructor Documentation

core::scoring::Membrane_FAPotential::Membrane_FAPotential

(

)

Default Constructor (initialize base class from membrane potential sfxn)

Member Function Documentation

void core::scoring::Membrane_FAPotential::compute_fa_projection

(

pose::Pose &

pose

)

const

Compute FullAtom TM projection.

References core::scoring::MembraneEmbed::calculated(), core::conformation::membrane::center, core::scoring::MembranePotential::compute_membrane_embedding(), core::scoring::Membrane_FAEmbed::Fa_Membed_update(), fa_projection(), core::scoring::Membrane_FAEmbed::initialize(), core::scoring::Membrane_FAEmbed_from_pose(), membrane_potential_, core::scoring::MembraneEmbed_from_pose(), core::scoring::nonconst_Membrane_FAEmbed_from_pose(), core::scoring::nonconst_MembraneEmbed_from_pose(), core::conformation::membrane::normal, and core::conformation::membrane::thickness.

Referenced by core::scoring::methods::Fa_MbsolvEnergy::setup_for_derivatives(), core::scoring::methods::Fa_MbenvEnergy::setup_for_derivatives(), core::scoring::hbonds::HBondEnergy::setup_for_packing(), core::scoring::methods::Fa_MbenvEnergy::setup_for_scoring(), core::scoring::hbonds::HBondEnergy::setup_for_scoring(), and core::scoring::methods::Fa_MbsolvEnergy::setup_for_scoring().

void core::scoring::Membrane_FAPotential::fa_projection ( pose::Pose &  pose, Vector const &  normal, Vector const &  center, Real const &  thickness, Real const &  steepness, Real const &  penalty  ) const

private

Compute Fullatom Projection.

Helper function called by compute_fa_projection.

References core::scoring::Membrane_FAEmbed::calculated(), dot(), core::scoring::Membrane_FAEmbed::fa_center(), core::scoring::Membrane_FAEmbed::fa_depth(), core::scoring::Membrane_FAEmbed::fa_penalty(), core::scoring::Membrane_FAEmbed::fa_proj(), core::scoring::Membrane_FAEmbed::fa_proj_coord(), core::scoring::Membrane_FAEmbed::fa_proj_deriv(), core::conformation::Residue::nheavyatoms(), core::scoring::nonconst_Membrane_FAEmbed_from_pose(), core::conformation::membrane::normal, nres, core::pose::Pose::residue(), core::conformation::membrane::thickness, core::pose::Pose::total_residue(), xyz, and core::conformation::Residue::xyz().

Referenced by compute_fa_projection().

void core::scoring::Membrane_FAPotential::finalize ( pose::Pose &  pose ) const

virtual

Base Class Method - Finalize Scoring Setup.

Finalize Setup of MP Potential.

References core::scoring::MembraneEmbed::calculated(), core::scoring::CenListInfo::calculated(), core::scoring::Membrane_FAEmbed::calculated(), core::scoring::EnvPairPotential::nonconst_cenlist_from_pose(), core::scoring::nonconst_Membrane_FAEmbed_from_pose(), and core::scoring::nonconst_MembraneEmbed_from_pose().

Member Data Documentation

MembranePotential const& core::scoring::Membrane_FAPotential::membrane_potential_

private

Referenced by compute_fa_projection().

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

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